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Morten Hjorth-Jensen
2021-09-22 11:12:28 +02:00
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commit 9a41d1c594
50 changed files with 4896 additions and 4923 deletions
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs014.html#taking-out-the-mean" style="font-size: 80%;">Taking out the mean</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs015.html#more-complicated-example-the-ising-model" style="font-size: 80%;">More complicated Example: The Ising model</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs016.html#reformulating-the-problem-to-suit-regression" style="font-size: 80%;">Reformulating the problem to suit regression</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs021.html#lasso-regression" style="font-size: 80%;">LASSO regression</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs030.html#simple-example" style="font-size: 80%;">Simple example</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs031.html#plotting-the-mean-value-for-each-group" style="font-size: 80%;">Plotting the mean value for each group</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs046.html#other-measures-in-classification-studies-cancer-data-again" style="font-size: 80%;">Other measures in classification studies: Cancer Data again</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs047.html#optimization-the-central-part-of-any-machine-learning-algortithm" style="font-size: 80%;">Optimization, the central part of any Machine Learning algortithm</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs048.html#revisiting-our-logistic-regression-case" style="font-size: 80%;">Revisiting our Logistic Regression case</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs050.html#solving-using-newton-raphson-s-method" style="font-size: 80%;">Solving using Newton-Raphson's method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs051.html#brief-reminder-on-newton-raphson-s-method" style="font-size: 80%;">Brief reminder on Newton-Raphson's method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs058.html#the-sensitiveness-of-the-gradient-descent" style="font-size: 80%;">The sensitiveness of the gradient descent</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs065.html#standard-steepest-descent" style="font-size: 80%;">Standard steepest descent</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs068.html#steepest-descent-method" style="font-size: 80%;">Steepest descent method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs069.html#final-expressions" style="font-size: 80%;">Final expressions</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs079.html#revisiting-some-of-our-first-linear-regression-encounters" style="font-size: 80%;">Revisiting some of our first Linear Regression Encounters</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs084.html#gradient-descent-example" style="font-size: 80%;">Gradient descent example</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs081.html#the-derivative-of-the-cost-loss-function" style="font-size: 80%;">The derivative of the cost/loss function</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs082.html#the-hessian-matrix" style="font-size: 80%;">The Hessian matrix</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs084.html#gradient-descent-example" style="font-size: 80%;">Gradient Descent Example</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs085.html#and-a-corresponding-example-using-_scikit-learn_" style="font-size: 80%;">And a corresponding example using <b>scikit-learn</b></a></li>
<!-- navigation toc: --> <li><a href="._week38-bs086.html#gradient-descent-and-ridge" style="font-size: 80%;">Gradient descent and Ridge</a></li>
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</ul>
</li>
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<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs011.html#linear-regression-code-intercept-handling-first" style="font-size: 80%;">Linear Regression code, Intercept handling first</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs044.html#other-measures-in-classification-studies-cancer-data-again" style="font-size: 80%;">Other measures in classification studies: Cancer Data again</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs048.html#solving-using-newton-raphson-s-method" style="font-size: 80%;">Solving using Newton-Raphson's method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs066.html#steepest-descent-method" style="font-size: 80%;">Steepest descent method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs066.html#steepest-descent-method" style="font-size: 80%;">Steepest descent method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs067.html#final-expressions" style="font-size: 80%;">Final expressions</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs068.html#steepest-descent-example" style="font-size: 80%;">Steepest descent example</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs073.html#conjugate-gradient-method-and-iterations" style="font-size: 80%;">Conjugate gradient method and iterations</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs077.html#revisiting-some-of-our-first-linear-regression-encounters" style="font-size: 80%;">Revisiting some of our first Linear Regression Encounters</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs079.html#the-derivative-of-the-cost-loss-function" style="font-size: 80%;">The derivative of the cost/loss function</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs082.html#gradient-descent-example" style="font-size: 80%;">Gradient Descent Example</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs083.html#and-a-corresponding-example-using-_scikit-learn_" style="font-size: 80%;">And a corresponding example using <b>scikit-learn</b></a></li>
<!-- navigation toc: --> <li><a href="._week38-bs084.html#gradient-descent-and-ridge" style="font-size: 80%;">Gradient descent and Ridge</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs014.html#taking-out-the-mean" style="font-size: 80%;">Taking out the mean</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs015.html#more-complicated-example-the-ising-model" style="font-size: 80%;">More complicated Example: The Ising model</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs016.html#reformulating-the-problem-to-suit-regression" style="font-size: 80%;">Reformulating the problem to suit regression</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs018.html#singular-value-decomposition" style="font-size: 80%;">Singular Value decomposition</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs021.html#lasso-regression" style="font-size: 80%;">LASSO regression</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs033.html#examples-of-likelihood-functions-used-in-logistic-regression-and-nueral-networks" style="font-size: 80%;">Examples of likelihood functions used in logistic regression and nueral networks</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs051.html#brief-reminder-on-newton-raphson-s-method" style="font-size: 80%;">Brief reminder on Newton-Raphson's method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs068.html#steepest-descent-method" style="font-size: 80%;">Steepest descent method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs079.html#revisiting-some-of-our-first-linear-regression-encounters" style="font-size: 80%;">Revisiting some of our first Linear Regression Encounters</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs084.html#gradient-descent-example" style="font-size: 80%;">Gradient descent example</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs085.html#and-a-corresponding-example-using-_scikit-learn_" style="font-size: 80%;">And a corresponding example using <b>scikit-learn</b></a></li>
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</ul>
</li>
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<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs048.html#solving-using-newton-raphson-s-method" style="font-size: 80%;">Solving using Newton-Raphson's method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs066.html#steepest-descent-method" style="font-size: 80%;">Steepest descent method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs066.html#steepest-descent-method" style="font-size: 80%;">Steepest descent method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs067.html#final-expressions" style="font-size: 80%;">Final expressions</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs073.html#conjugate-gradient-method-and-iterations" style="font-size: 80%;">Conjugate gradient method and iterations</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs077.html#revisiting-some-of-our-first-linear-regression-encounters" style="font-size: 80%;">Revisiting some of our first Linear Regression Encounters</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs082.html#gradient-descent-example" style="font-size: 80%;">Gradient Descent Example</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs083.html#and-a-corresponding-example-using-_scikit-learn_" style="font-size: 80%;">And a corresponding example using <b>scikit-learn</b></a></li>
<!-- navigation toc: --> <li><a href="._week38-bs084.html#gradient-descent-and-ridge" style="font-size: 80%;">Gradient descent and Ridge</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs014.html#taking-out-the-mean" style="font-size: 80%;">Taking out the mean</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs015.html#more-complicated-example-the-ising-model" style="font-size: 80%;">More complicated Example: The Ising model</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs068.html#steepest-descent-method" style="font-size: 80%;">Steepest descent method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs079.html#revisiting-some-of-our-first-linear-regression-encounters" style="font-size: 80%;">Revisiting some of our first Linear Regression Encounters</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs077.html#revisiting-some-of-our-first-linear-regression-encounters" style="font-size: 80%;">Revisiting some of our first Linear Regression Encounters</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs083.html#and-a-corresponding-example-using-_scikit-learn_" style="font-size: 80%;">And a corresponding example using <b>scikit-learn</b></a></li>
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</li>
@@ -483,7 +488,7 @@ $$
<li><a href="._week38-bs011.html">12</a></li>
<li><a href="._week38-bs012.html">13</a></li>
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<li><a href="._week38-bs088.html">89</a></li>
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</ul>
</li>
@@ -447,7 +452,7 @@ cross-validation (LOOCV).
<li><a href="._week38-bs012.html">13</a></li>
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<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
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</li>
@@ -459,7 +464,7 @@ $$
<li><a href="._week38-bs013.html">14</a></li>
<li><a href="._week38-bs014.html">15</a></li>
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<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
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</ul>
</li>
@@ -450,7 +455,7 @@ For the various values of \( k \)
<li><a href="._week38-bs014.html">15</a></li>
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<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs007.html">&raquo;</a></li>
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</ul>
</li>
@@ -456,7 +461,7 @@ Furthermore, in for example Ridge and Lasso regression, the solutions
<li><a href="._week38-bs016.html">17</a></li>
<li><a href="._week38-bs017.html">18</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs009.html">&raquo;</a></li>
</ul>
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</li>
@@ -415,14 +420,16 @@ MathJax.Hub.Config({
If our predictors&#160;represent different&#160;scales, then it is important to
standardize the design matrix \( \boldsymbol{X} \) by subtracting the mean of each
column from the corresponding column and dividing the column with its
standard deviation.
standard deviation. Most machine learning libraries do this as a deafult. This means that if you compare your code with the results from a given library,
the results may differ. Tracing back the differences may often lead to an increased confusion.
<p>
The
<a href="https://scikit-learn.org/stable/modules/generated/sklearn.preprocessing.StandardScaler.html" target="_self">Standadscaler</a>
function in <b>Scikit-Learn</b> does this for us. For the data sets we
have been studying in our various examples, the data are in many cases
already scaled and there is no need to scale them.
already scaled and there is no need to scale them. You as a user of different machine learning algorithms, should always perform a
survey of your data, with a critical assessment of them in case you need to scale the data.
<p>
If you need to scale the data, not doing so will give an <em>unfair</em>
@@ -463,7 +470,7 @@ This can clearly lead to problems in evaluating the cost/loss functions.
<li><a href="._week38-bs017.html">18</a></li>
<li><a href="._week38-bs018.html">19</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs010.html">&raquo;</a></li>
</ul>
<!-- ------------------- end of main content --------------- -->
+83 -78
View File
@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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<!-- navigation toc: --> <li><a href="._week38-bs047.html#optimization-the-central-part-of-any-machine-learning-algortithm" style="font-size: 80%;">Optimization, the central part of any Machine Learning algortithm</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs048.html#revisiting-our-logistic-regression-case" style="font-size: 80%;">Revisiting our Logistic Regression case</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs079.html#revisiting-some-of-our-first-linear-regression-encounters" style="font-size: 80%;">Revisiting some of our first Linear Regression Encounters</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs084.html#gradient-descent-example" style="font-size: 80%;">Gradient Descent Example</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs085.html#and-a-corresponding-example-using-_scikit-learn_" style="font-size: 80%;">And a corresponding example using <b>scikit-learn</b></a></li>
<!-- navigation toc: --> <li><a href="._week38-bs086.html#gradient-descent-and-ridge" style="font-size: 80%;">Gradient descent and Ridge</a></li>
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</ul>
</li>
@@ -459,7 +464,7 @@ y_pred <span style="color: #666666">=</span> y_pred <span style="color: #666666"
<li><a href="._week38-bs018.html">19</a></li>
<li><a href="._week38-bs019.html">20</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
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</ul>
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<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs012.html#what-does-centering-subtracting-the-mean-values-mean-mathematically" style="font-size: 80%;">What does centering (subtracting the mean values) mean mathematically?</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs014.html#taking-out-the-mean" style="font-size: 80%;">Taking out the mean</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs015.html#more-complicated-example-the-ising-model" style="font-size: 80%;">More complicated Example: The Ising model</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs016.html#reformulating-the-problem-to-suit-regression" style="font-size: 80%;">Reformulating the problem to suit regression</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs019.html#the-one-dimensional-ising-model" style="font-size: 80%;">The one-dimensional Ising model</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs031.html#plotting-the-mean-value-for-each-group" style="font-size: 80%;">Plotting the mean value for each group</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs032.html#the-logistic-function" style="font-size: 80%;">The logistic function</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs033.html#examples-of-likelihood-functions-used-in-logistic-regression-and-nueral-networks" style="font-size: 80%;">Examples of likelihood functions used in logistic regression and nueral networks</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs034.html#two-parameters" style="font-size: 80%;">Two parameters</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs036.html#the-cost-function-rewritten" style="font-size: 80%;">The cost function rewritten</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs037.html#minimizing-the-cross-entropy" style="font-size: 80%;">Minimizing the cross entropy</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs038.html#a-more-compact-expression" style="font-size: 80%;">A more compact expression</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs042.html#friday-september-24" style="font-size: 80%;">Friday September 24</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs046.html#other-measures-in-classification-studies-cancer-data-again" style="font-size: 80%;">Other measures in classification studies: Cancer Data again</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs047.html#optimization-the-central-part-of-any-machine-learning-algortithm" style="font-size: 80%;">Optimization, the central part of any Machine Learning algortithm</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs048.html#revisiting-our-logistic-regression-case" style="font-size: 80%;">Revisiting our Logistic Regression case</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs050.html#solving-using-newton-raphson-s-method" style="font-size: 80%;">Solving using Newton-Raphson's method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs051.html#brief-reminder-on-newton-raphson-s-method" style="font-size: 80%;">Brief reminder on Newton-Raphson's method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs068.html#steepest-descent-method" style="font-size: 80%;">Steepest descent method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs069.html#final-expressions" style="font-size: 80%;">Final expressions</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs070.html#steepest-descent-example" style="font-size: 80%;">Steepest descent example</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs079.html#revisiting-some-of-our-first-linear-regression-encounters" style="font-size: 80%;">Revisiting some of our first Linear Regression Encounters</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs081.html#the-derivative-of-the-cost-loss-function" style="font-size: 80%;">The derivative of the cost/loss function</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs084.html#gradient-descent-example" style="font-size: 80%;">Gradient Descent Example</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs085.html#and-a-corresponding-example-using-_scikit-learn_" style="font-size: 80%;">And a corresponding example using <b>scikit-learn</b></a></li>
<!-- navigation toc: --> <li><a href="._week38-bs086.html#gradient-descent-and-ridge" style="font-size: 80%;">Gradient descent and Ridge</a></li>
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</ul>
</li>
@@ -412,7 +417,7 @@ MathJax.Hub.Config({
<h2 id="linear-regression-code-intercept-handling-first" class="anchor">Linear Regression code, Intercept handling first </h2>
<p>
This code shows a simple first-order fit to a data set using the above transformed data, where we consider the role of the intercept first, by either excluding it or including it (<em>code example thanks to &#216;yvind Sigmundson Sch&#248;yen</em>)
This code shows a simple first-order fit to a data set using the above transformed data, where we consider the role of the intercept first, by either excluding it or including it (<em>code example thanks to &#216;yvind Sigmundson Sch&#248;yen</em>). Here our scaling of the data is done by subtracting the mean values only.
<p>
@@ -514,7 +519,7 @@ plt<span style="color: #666666">.</span>show()
<li><a href="._week38-bs019.html">20</a></li>
<li><a href="._week38-bs020.html">21</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs012.html">&raquo;</a></li>
</ul>
<!-- ------------------- end of main content --------------- -->
+103 -299
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs011.html#linear-regression-code-intercept-handling-first" style="font-size: 80%;">Linear Regression code, Intercept handling first</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs013.html#more-complicated-example-the-ising-model" style="font-size: 80%;">More complicated Example: The Ising model</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs014.html#reformulating-the-problem-to-suit-regression" style="font-size: 80%;">Reformulating the problem to suit regression</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs015.html#linear-regression" style="font-size: 80%;">Linear regression</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs016.html#singular-value-decomposition" style="font-size: 80%;">Singular Value decomposition</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs017.html#the-one-dimensional-ising-model" style="font-size: 80%;">The one-dimensional Ising model</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs046.html#revisiting-our-logistic-regression-case" style="font-size: 80%;">Revisiting our Logistic Regression case</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs049.html#brief-reminder-on-newton-raphson-s-method" style="font-size: 80%;">Brief reminder on Newton-Raphson's method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs077.html#revisiting-some-of-our-first-linear-regression-encounters" style="font-size: 80%;">Revisiting some of our first Linear Regression Encounters</a></li>
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</ul>
</li>
@@ -409,81 +414,72 @@ MathJax.Hub.Config({
<a name="part0012"></a>
<!-- !split -->
<h2 id="what-does-centering-mean-mathematically" class="anchor">What does centering mean mathematically? </h2>
Here is a mathematical explanation of the&#160;zero centering:
<h2 id="what-does-centering-subtracting-the-mean-values-mean-mathematically" class="anchor">What does centering (subtracting the mean values) mean mathematically? </h2>
<p>
The cost/loss function for Ridge regression is:
Let us try to understand what this may imply mathematically when we subtract the mean values, also known as <em>zero centering</em>. To catch many birds with just one stone, we will focus on Ridge regression.
<p>
The cost/loss function for Ridge regression is
$$
C(\beta_0, \beta_1, ... , \beta_P) = \sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip}\beta_p)^2 + \lambda \sum_{p=1}^P \beta_p^2.
C(\beta_0, \beta_1, ... , \beta_{p-1}) = \sum_{i=0}^{n} \left(y_i - \beta_0 - \sum_{j=1}^{p-1} X_{ij}\beta_j\right)^2 + \lambda \sum_{j=1}^{p-1} \beta_i^2.
$$
<p>
Notice that the intercept is left out of the \( L_2 \) regularization term. The design matrix
Note that the intercept term $\beta_0$is left out of the \( L_2 \) regularization term. The design matrix
\( X \) does in this case not contain any intercept column. We want
$$
\frac{\partial L}{\partial \beta_j} = 0,
\frac{\partial C}{\partial \beta_j} = 0,
$$
<p>
for all \( j \), so lets start with \( \beta_0 \). This means that we have
for all \( j \), so let us start with \( \beta_0 \). This means that we have
$$
\frac{\partial L}{\partial \beta_0} = -2\sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip} \beta_p).
$$
<p>
We want to solve
$$
-2\sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip} \beta_p) = 0,
\frac{\partial C}{\partial \beta_0} = -2\sum_{i=0}^{n-1} \left(y_i - \beta_0 - \sum_{j=1}^{p-1} X_{ij} \beta_j\right),
$$
<p>
which gives
$$
\sum_{i=1}^{n} \beta_0 = \sum_{i=1}^{n}y_i - \sum_{i=1}^{n} \sum_{p=1}^P X_{ip} \beta_p,
\sum_{i=0}^{n-1} \beta_0 = \sum_{i=0}^{n-1}y_i - \sum_{i=0}^{n-1} \sum_{j=1}^{p-1} X_{ij} \beta_j.
$$
<p>
or
$ n\beta_0 = \sum_{i=1}^{n} y_i - \sum_{p=1}^P\beta_p \sum_{i=1}^{n} X_{ip}$.
<p>
If we assume that every column of \( X \) is centered, whic we can do by subtracting the mean,
If we assume that every column of \( \boldsymbol{X} \) is centered, which we can do by subtracting the mean,
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>X <span style="color: #666666">=</span> X <span style="color: #666666">-</span> np<span style="color: #666666">.</span>mean(X,axis<span style="color: #666666">=0</span>)
</pre></div>
<p>
the sum $ \sum_{i=1}^{n} X_{ip} $
<p>
the sum \( \sum_{i=0}^{n-1} X_{ij} \)
can be rewritten as
$$
\sum_{i=1}^{n} (X_{ip} - \frac{1}{n}\sum_{i=1}^{n} X_{ip}) = \sum_{i=1}^{n} X_{ip} - \sum_{i=1}^{n} \frac{1}{n} \sum_{i=1}^{n}X_{ip},
\sum_{i=0}^{n-1} \left(X_{ij} - \frac{1}{n}\sum_{i=0}^{n-1} X_{ij}) = \sum_{i=0}^{n-1} X_{ij} - \sum_{i=0}^{n-1} \frac{1}{n} \sum_{i=0}^{n-1}X_{ij},
$$
resulting in
$$
\sum_{i=1}^{n} X_{ip} - n \frac{1}{n} \sum_{i=1}^{n}X_{ip} = 0.
\sum_{i=0}^{n-1} X_{ij} - n \frac{1}{n} \sum_{i=0}^{n-1}X_{ij} = 0.
$$
<p>
Finally we have
$$
n\beta_0 = \sum_{i=1}^{n} y_i - \sum_{p=1}^P\beta_p \sum_{i=1}^{n} X_{ip},
n\beta_0 = \sum_{i=0}^{n-1} y_i - \sum_{j=1}^{p-1}\beta_j \sum_{i=0}^{n-1} X_{ij},
$$
or
$$
\beta_0 = \frac{1}{n}\sum_{i=1}^{n} y_i = y_{average}.
\beta_0 = \frac{1}{n}\sum_{i=0}^{n-1} y_i = \overline{\boldsymbol{y}},
$$
the average value of \( \boldsymbol{y] \).
<p>
Replacing \( y_i \) with \( y_i - \beta_0 = y_i - y_{average} \) in the loss function will give us (in vector-matrix disguise)
Replacing \( y_i \) with \( y_i - \beta_0 = y_i - \overline{\boldsymbol{y}} \) in the cost function will give us (in vector-matrix disguise)
$$
C(\boldsymbol{\beta}) = (\boldsymbol{\tilde{y}} - \tilde{X}\boldsymbol{\beta})^T(\boldsymbol{\tilde{y}} - \tilde{X}\boldsymbol{\beta}) + \lambda \boldsymbol{\beta}^T\boldsymbol{\beta},
$$
@@ -493,201 +489,9 @@ which has the solution
<p>
\( \beta = (\tilde{X}^T\tilde{X} + \lambda I)^{-1}\tilde{X}^T\boldsymbol{\tilde{y}} \).
where \( \boldsymbol{\tilde{y}} = \boldsymbol{y} - y_{average} \)
where \( \boldsymbol{\tilde{y}} = \boldsymbol{y} - \overline{\boldsymbol{y}} \)
and \( \tilde{X}_{ij} = X_{ij} - \frac{1}{n}\sum_{k=1}^{n-1}X_{kj} \).
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">np</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">pandas</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">pd</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">matplotlib.pyplot</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">plt</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.model_selection</span> <span style="color: #008000; font-weight: bold">import</span> train_test_split
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn</span> <span style="color: #008000; font-weight: bold">import</span> linear_model
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">R2</span>(y_data, y_model):
<span style="color: #008000; font-weight: bold">return</span> <span style="color: #666666">1</span> <span style="color: #666666">-</span> np<span style="color: #666666">.</span>sum((y_data <span style="color: #666666">-</span> y_model) <span style="color: #666666">**</span> <span style="color: #666666">2</span>) <span style="color: #666666">/</span> np<span style="color: #666666">.</span>sum((y_data <span style="color: #666666">-</span> np<span style="color: #666666">.</span>mean(y_data)) <span style="color: #666666">**</span> <span style="color: #666666">2</span>)
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">MSE</span>(y_data,y_model):
n <span style="color: #666666">=</span> np<span style="color: #666666">.</span>size(y_model)
<span style="color: #008000; font-weight: bold">return</span> np<span style="color: #666666">.</span>sum((y_data<span style="color: #666666">-</span>y_model)<span style="color: #666666">**2</span>)<span style="color: #666666">/</span>n
<span style="color: #408080; font-style: italic"># A seed just to ensure that the random numbers are the same for every run.</span>
<span style="color: #408080; font-style: italic"># Useful for eventual debugging.</span>
np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>seed(<span style="color: #666666">3155</span>)
n <span style="color: #666666">=</span> <span style="color: #666666">100</span>
x <span style="color: #666666">=</span> np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>rand(n)
y <span style="color: #666666">=</span> np<span style="color: #666666">.</span>exp(<span style="color: #666666">-</span>x<span style="color: #666666">**2</span>) <span style="color: #666666">+</span> <span style="color: #666666">1.5</span> <span style="color: #666666">*</span> np<span style="color: #666666">.</span>exp(<span style="color: #666666">-</span>(x<span style="color: #666666">-2</span>)<span style="color: #666666">**2</span>)
Maxpolydegree <span style="color: #666666">=</span> <span style="color: #666666">20</span>
X <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros((n,Maxpolydegree))
X[:,<span style="color: #666666">0</span>] <span style="color: #666666">=</span> <span style="color: #666666">1.0</span>
<span style="color: #008000; font-weight: bold">for</span> polydegree <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(<span style="color: #666666">1</span>, Maxpolydegree):
<span style="color: #008000; font-weight: bold">for</span> degree <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(polydegree):
X[:,degree] <span style="color: #666666">=</span> x<span style="color: #666666">**</span>degree
<span style="color: #408080; font-style: italic"># We split the data in test and training data</span>
X_train, X_test, y_train, y_test <span style="color: #666666">=</span> train_test_split(X, y, test_size<span style="color: #666666">=0.2</span>)
<span style="color: #408080; font-style: italic"># matrix inversion to find beta</span>
OLSbeta <span style="color: #666666">=</span> np<span style="color: #666666">.</span>linalg<span style="color: #666666">.</span>pinv(X_train<span style="color: #666666">.</span>T <span style="color: #666666">@</span> X_train) <span style="color: #666666">@</span> X_train<span style="color: #666666">.</span>T <span style="color: #666666">@</span> y_train
<span style="color: #008000">print</span>(OLSbeta)
<span style="color: #408080; font-style: italic"># and then make the prediction</span>
ytildeOLS <span style="color: #666666">=</span> X_train <span style="color: #666666">@</span> OLSbeta
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Training MSE for OLS&quot;</span>)
<span style="color: #008000">print</span>(MSE(y_train,ytildeOLS))
ypredictOLS <span style="color: #666666">=</span> X_test <span style="color: #666666">@</span> OLSbeta
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Test MSE OLS&quot;</span>)
<span style="color: #008000">print</span>(MSE(y_test,ypredictOLS))
p <span style="color: #666666">=</span> <span style="color: #008000">len</span>(OLSbeta)
I <span style="color: #666666">=</span> np<span style="color: #666666">.</span>eye(p,p)
<span style="color: #408080; font-style: italic"># Decide which values of lambda to use</span>
nlambdas <span style="color: #666666">=</span> <span style="color: #666666">4</span>
MSEOwnRidgePredict <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
MSEOwnRidgeTrain <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
MSERidgePredict <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
MSERidgeTrain <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
lambdas <span style="color: #666666">=</span> np<span style="color: #666666">.</span>logspace(<span style="color: #666666">-4</span>, <span style="color: #666666">4</span>, nlambdas)
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(nlambdas):
lmb <span style="color: #666666">=</span> lambdas[i]
OwnRidgeBeta <span style="color: #666666">=</span> np<span style="color: #666666">.</span>linalg<span style="color: #666666">.</span>pinv(X_train<span style="color: #666666">.</span>T <span style="color: #666666">@</span> X_train<span style="color: #666666">+</span>lmb<span style="color: #666666">*</span>I) <span style="color: #666666">@</span> X_train<span style="color: #666666">.</span>T <span style="color: #666666">@</span> y_train
<span style="color: #408080; font-style: italic"># include lasso using Scikit-Learn</span>
<span style="color: #408080; font-style: italic"># Note: we include the intercept</span>
RegRidge <span style="color: #666666">=</span> linear_model<span style="color: #666666">.</span>Ridge(lmb,fit_intercept<span style="color: #666666">=</span><span style="color: #008000; font-weight: bold">False</span>)
RegRidge<span style="color: #666666">.</span>fit(X_train,y_train)
<span style="color: #408080; font-style: italic"># and then make the prediction</span>
ytildeOwnRidge <span style="color: #666666">=</span> X_train <span style="color: #666666">@</span> OwnRidgeBeta
ypredictOwnRidge <span style="color: #666666">=</span> X_test <span style="color: #666666">@</span> OwnRidgeBeta
ytildeRidge <span style="color: #666666">=</span> RegRidge<span style="color: #666666">.</span>predict(X_train)
ypredictRidge <span style="color: #666666">=</span> RegRidge<span style="color: #666666">.</span>predict(X_test)
MSEOwnRidgePredict[i] <span style="color: #666666">=</span> MSE(y_test,ypredictOwnRidge)
MSEOwnRidgeTrain[i] <span style="color: #666666">=</span> MSE(y_train,ytildeOwnRidge)
MSERidgePredict[i] <span style="color: #666666">=</span> MSE(y_test,ypredictRidge)
MSERidgeTrain[i] <span style="color: #666666">=</span> MSE(y_train,ytildeRidge)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Beta values for own Ridge implementation&quot;</span>)
<span style="color: #008000">print</span>(OwnRidgeBeta)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Beta values for Scikit-Learn Ridge implementation&quot;</span>)
<span style="color: #008000">print</span>(RegRidge<span style="color: #666666">.</span>coef_)
<span style="color: #408080; font-style: italic"># Now plot the results</span>
plt<span style="color: #666666">.</span>figure()
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSEOwnRidgeTrain, <span style="color: #BA2121">&#39;b&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE Ridge train&#39;</span>)
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSEOwnRidgePredict, <span style="color: #BA2121">&#39;r&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE Ridge Test&#39;</span>)
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSERidgeTrain, <span style="color: #BA2121">&#39;y&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE Ridge train&#39;</span>)
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSERidgePredict, <span style="color: #BA2121">&#39;g&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE Ridge Test&#39;</span>)
plt<span style="color: #666666">.</span>xlabel(<span style="color: #BA2121">&#39;log10(lambda)&#39;</span>)
plt<span style="color: #666666">.</span>ylabel(<span style="color: #BA2121">&#39;MSE&#39;</span>)
plt<span style="color: #666666">.</span>legend()
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">np</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">pandas</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">pd</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">matplotlib.pyplot</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">plt</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.model_selection</span> <span style="color: #008000; font-weight: bold">import</span> train_test_split
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn</span> <span style="color: #008000; font-weight: bold">import</span> linear_model
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.preprocessing</span> <span style="color: #008000; font-weight: bold">import</span> StandardScaler
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">R2</span>(y_data, y_model):
<span style="color: #008000; font-weight: bold">return</span> <span style="color: #666666">1</span> <span style="color: #666666">-</span> np<span style="color: #666666">.</span>sum((y_data <span style="color: #666666">-</span> y_model) <span style="color: #666666">**</span> <span style="color: #666666">2</span>) <span style="color: #666666">/</span> np<span style="color: #666666">.</span>sum((y_data <span style="color: #666666">-</span> np<span style="color: #666666">.</span>mean(y_data)) <span style="color: #666666">**</span> <span style="color: #666666">2</span>)
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">MSE</span>(y_data,y_model):
n <span style="color: #666666">=</span> np<span style="color: #666666">.</span>size(y_model)
<span style="color: #008000; font-weight: bold">return</span> np<span style="color: #666666">.</span>sum((y_data<span style="color: #666666">-</span>y_model)<span style="color: #666666">**2</span>)<span style="color: #666666">/</span>n
<span style="color: #408080; font-style: italic"># A seed just to ensure that the random numbers are the same for every run.</span>
<span style="color: #408080; font-style: italic"># Useful for eventual debugging.</span>
np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>seed(<span style="color: #666666">315</span>)
n <span style="color: #666666">=</span> <span style="color: #666666">100</span>
x <span style="color: #666666">=</span> np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>rand(n)
y <span style="color: #666666">=</span> np<span style="color: #666666">.</span>exp(<span style="color: #666666">-</span>x<span style="color: #666666">**2</span>) <span style="color: #666666">+</span> <span style="color: #666666">1.5</span> <span style="color: #666666">*</span> np<span style="color: #666666">.</span>exp(<span style="color: #666666">-</span>(x<span style="color: #666666">-2</span>)<span style="color: #666666">**2</span>)
Maxpolydegree <span style="color: #666666">=</span> <span style="color: #666666">5</span>
X <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros((n,Maxpolydegree<span style="color: #666666">-1</span>))
<span style="color: #008000; font-weight: bold">for</span> degree <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(<span style="color: #666666">1</span>,Maxpolydegree): <span style="color: #408080; font-style: italic">#No intercept column</span>
X[:,degree<span style="color: #666666">-1</span>] <span style="color: #666666">=</span> x<span style="color: #666666">**</span>(degree)
<span style="color: #408080; font-style: italic"># We split the data in test and training data</span>
X_train, X_test, y_train, y_test <span style="color: #666666">=</span> train_test_split(X, y, test_size<span style="color: #666666">=0.2</span>)
<span style="color: #408080; font-style: italic">#For our own implementation, we will need to deal with the intercept by centering the design matrix and the target variable</span>
X_train_mean <span style="color: #666666">=</span> np<span style="color: #666666">.</span>mean(X_train,axis<span style="color: #666666">=0</span>)
X_train_scaled <span style="color: #666666">=</span> X_train <span style="color: #666666">-</span> X_train_mean <span style="color: #408080; font-style: italic">#Center by removing mean from each feature</span>
X_test_scaled <span style="color: #666666">=</span> X_test <span style="color: #666666">-</span> X_train_mean
y_scaler <span style="color: #666666">=</span> np<span style="color: #666666">.</span>mean(y_train) <span style="color: #408080; font-style: italic">#The model intercept (called y_scaler) is given by the mean of target variable (IF X is centered)</span>
y_train_scaled <span style="color: #666666">=</span> y_train <span style="color: #666666">-</span> y_scaler <span style="color: #408080; font-style: italic">#Remove the intercept from the training data.</span>
p <span style="color: #666666">=</span> Maxpolydegree<span style="color: #666666">-1</span>
I <span style="color: #666666">=</span> np<span style="color: #666666">.</span>eye(p,p)
<span style="color: #408080; font-style: italic"># Decide which values of lambda to use</span>
nlambdas <span style="color: #666666">=</span> <span style="color: #666666">4</span>
MSEOwnRidgePredict <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
MSERidgePredict <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
lambdas <span style="color: #666666">=</span> np<span style="color: #666666">.</span>logspace(<span style="color: #666666">-4</span>, <span style="color: #666666">1</span>, nlambdas)
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(nlambdas):
lmb <span style="color: #666666">=</span> lambdas[i]
OwnRidgeBeta <span style="color: #666666">=</span> np<span style="color: #666666">.</span>linalg<span style="color: #666666">.</span>pinv(X_train_scaled<span style="color: #666666">.</span>T <span style="color: #666666">@</span> X_train_scaled<span style="color: #666666">+</span>lmb<span style="color: #666666">*</span>I) <span style="color: #666666">@</span> X_train_scaled<span style="color: #666666">.</span>T <span style="color: #666666">@</span> (y_train_scaled)
intercept_ <span style="color: #666666">=</span> y_scaler <span style="color: #666666">-</span> X_train_mean<span style="color: #AA22FF">@OwnRidgeBeta</span> <span style="color: #408080; font-style: italic">#The intercept can be shifted so the model can predict on uncentered data</span>
ypredictOwnRidge <span style="color: #666666">=</span> X_test <span style="color: #666666">@</span> OwnRidgeBeta <span style="color: #666666">+</span> intercept_ <span style="color: #408080; font-style: italic">#Add intercept to prediction</span>
<span style="color: #408080; font-style: italic">#EQUIVALENT PREDICTION:</span>
ypredictOwnRidge <span style="color: #666666">=</span> X_test_scaled <span style="color: #666666">@</span> OwnRidgeBeta <span style="color: #666666">+</span> y_scaler <span style="color: #408080; font-style: italic">#Add intercept to prediction</span>
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Values for own Ridge prediction&quot;</span>)
<span style="color: #008000">print</span>(ypredictOwnRidge)
RegRidge <span style="color: #666666">=</span> linear_model<span style="color: #666666">.</span>Ridge(lmb)
RegRidge<span style="color: #666666">.</span>fit(X_train,y_train)
ypredictRidge <span style="color: #666666">=</span> RegRidge<span style="color: #666666">.</span>predict(X_test)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Values for SL Ridge prediction&quot;</span>)
<span style="color: #008000">print</span>(ypredictRidge)
MSEOwnRidgePredict[i] <span style="color: #666666">=</span> MSE(y_test,ypredictOwnRidge)
MSERidgePredict[i] <span style="color: #666666">=</span> MSE(y_test,ypredictRidge)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Beta values for own Ridge implementation&quot;</span>)
<span style="color: #008000">print</span>(OwnRidgeBeta) <span style="color: #408080; font-style: italic">#Intercept is given by mean of target variable</span>
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Beta values for Scikit-Learn Ridge implementation&quot;</span>)
<span style="color: #008000">print</span>(RegRidge<span style="color: #666666">.</span>coef_)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&#39;Intercept from own implementation:&#39;</span>)
<span style="color: #008000">print</span>(intercept_)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&#39;Intercept from Scikit-Learn Ridge implementation&#39;</span>)
<span style="color: #008000">print</span>(RegRidge<span style="color: #666666">.</span>intercept_)
<span style="color: #408080; font-style: italic"># Now plot the results</span>
plt<span style="color: #666666">.</span>figure()
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSEOwnRidgePredict, <span style="color: #BA2121">&#39;b--&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE own Ridge Test&#39;</span>)
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSERidgePredict, <span style="color: #BA2121">&#39;g--&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE SL Ridge Test&#39;</span>)
plt<span style="color: #666666">.</span>xlabel(<span style="color: #BA2121">&#39;log10(lambda)&#39;</span>)
plt<span style="color: #666666">.</span>ylabel(<span style="color: #BA2121">&#39;MSE&#39;</span>)
plt<span style="color: #666666">.</span>legend()
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
<p>
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@@ -714,7 +518,7 @@ plt<span style="color: #666666">.</span>show()
<li><a href="._week38-bs020.html">21</a></li>
<li><a href="._week38-bs021.html">22</a></li>
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+149 -116
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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</li>
@@ -409,59 +414,87 @@ MathJax.Hub.Config({
<a name="part0013"></a>
<!-- !split -->
<h2 id="more-complicated-example-the-ising-model" class="anchor">More complicated Example: The Ising model </h2>
<h2 id="code-examples" class="anchor">Code Examples </h2>
<p>
The one-dimensional Ising model with nearest neighbor interaction, no
external field and a constant coupling constant \( J \) is given by
$$
\begin{align}
H = -J \sum_{k}^L s_k s_{k + 1},
\tag{1}
\end{align}
$$
<p>
where \( s_i \in \{-1, 1\} \) and \( s_{N + 1} = s_1 \). The number of spins
in the system is determined by \( L \). For the one-dimensional system
there is no phase transition.
<p>
We will look at a system of \( L = 40 \) spins with a coupling constant of
\( J = 1 \). To get enough training data we will generate 10000 states
with their respective energies.
Armed with this wisdom, we attempt first simply set the intercept eqault to <b>False</b> in our implementation of Ridge regression for a vanilla data set.
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">np</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">pandas</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">pd</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">matplotlib.pyplot</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">plt</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">mpl_toolkits.axes_grid1</span> <span style="color: #008000; font-weight: bold">import</span> make_axes_locatable
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">seaborn</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">sns</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">scipy.linalg</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">scl</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.model_selection</span> <span style="color: #008000; font-weight: bold">import</span> train_test_split
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">tqdm</span>
sns<span style="color: #666666">.</span>set(color_codes<span style="color: #666666">=</span><span style="color: #008000; font-weight: bold">True</span>)
cmap_args<span style="color: #666666">=</span><span style="color: #008000">dict</span>(vmin<span style="color: #666666">=-1.</span>, vmax<span style="color: #666666">=1.</span>, cmap<span style="color: #666666">=</span><span style="color: #BA2121">&#39;seismic&#39;</span>)
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn</span> <span style="color: #008000; font-weight: bold">import</span> linear_model
L <span style="color: #666666">=</span> <span style="color: #666666">40</span>
n <span style="color: #666666">=</span> <span style="color: #008000">int</span>(<span style="color: #666666">1e4</span>)
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">MSE</span>(y_data,y_model):
n <span style="color: #666666">=</span> np<span style="color: #666666">.</span>size(y_model)
<span style="color: #008000; font-weight: bold">return</span> np<span style="color: #666666">.</span>sum((y_data<span style="color: #666666">-</span>y_model)<span style="color: #666666">**2</span>)<span style="color: #666666">/</span>n
spins <span style="color: #666666">=</span> np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>choice([<span style="color: #666666">-1</span>, <span style="color: #666666">1</span>], size<span style="color: #666666">=</span>(n, L))
J <span style="color: #666666">=</span> <span style="color: #666666">1.0</span>
energies <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(n)
<span style="color: #408080; font-style: italic"># A seed just to ensure that the random numbers are the same for every run.</span>
<span style="color: #408080; font-style: italic"># Useful for eventual debugging.</span>
np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>seed(<span style="color: #666666">3155</span>)
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(n):
energies[i] <span style="color: #666666">=</span> <span style="color: #666666">-</span> J <span style="color: #666666">*</span> np<span style="color: #666666">.</span>dot(spins[i], np<span style="color: #666666">.</span>roll(spins[i], <span style="color: #666666">1</span>))
n <span style="color: #666666">=</span> <span style="color: #666666">100</span>
x <span style="color: #666666">=</span> np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>rand(n)
y <span style="color: #666666">=</span> np<span style="color: #666666">.</span>exp(<span style="color: #666666">-</span>x<span style="color: #666666">**2</span>) <span style="color: #666666">+</span> <span style="color: #666666">1.5</span> <span style="color: #666666">*</span> np<span style="color: #666666">.</span>exp(<span style="color: #666666">-</span>(x<span style="color: #666666">-2</span>)<span style="color: #666666">**2</span>)
Maxpolydegree <span style="color: #666666">=</span> <span style="color: #666666">20</span>
X <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros((n,Maxpolydegree))
We include explicitely the intercpt column
X[:,<span style="color: #666666">0</span>] <span style="color: #666666">=</span> <span style="color: #666666">1.0</span>
<span style="color: #008000; font-weight: bold">for</span> degree <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(Maxpolydegree):
X[:,degree] <span style="color: #666666">=</span> x<span style="color: #666666">**</span>degree
<span style="color: #408080; font-style: italic"># We split the data in test and training data</span>
X_train, X_test, y_train, y_test <span style="color: #666666">=</span> train_test_split(X, y, test_size<span style="color: #666666">=0.2</span>)
p <span style="color: #666666">=</span> Maxpolydegree
I <span style="color: #666666">=</span> np<span style="color: #666666">.</span>eye(p,p)
<span style="color: #408080; font-style: italic"># Decide which values of lambda to use</span>
nlambdas <span style="color: #666666">=</span> <span style="color: #666666">4</span>
MSEOwnRidgePredict <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
MSERidgePredict <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
lambdas <span style="color: #666666">=</span> np<span style="color: #666666">.</span>logspace(<span style="color: #666666">-4</span>, <span style="color: #666666">4</span>, nlambdas)
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(nlambdas):
lmb <span style="color: #666666">=</span> lambdas[i]
OwnRidgeBeta <span style="color: #666666">=</span> np<span style="color: #666666">.</span>linalg<span style="color: #666666">.</span>pinv(X_train<span style="color: #666666">.</span>T <span style="color: #666666">@</span> X_train<span style="color: #666666">+</span>lmb<span style="color: #666666">*</span>I) <span style="color: #666666">@</span> X_train<span style="color: #666666">.</span>T <span style="color: #666666">@</span> y_train
<span style="color: #408080; font-style: italic"># include lasso using Scikit-Learn</span>
<span style="color: #408080; font-style: italic"># Note: we include the intercept column and no scaling</span>
RegRidge <span style="color: #666666">=</span> linear_model<span style="color: #666666">.</span>Ridge(lmb,fit_intercept<span style="color: #666666">=</span><span style="color: #008000; font-weight: bold">False</span>)
RegRidge<span style="color: #666666">.</span>fit(X_train,y_train)
<span style="color: #408080; font-style: italic"># and then make the prediction</span>
ytildeOwnRidge <span style="color: #666666">=</span> X_train <span style="color: #666666">@</span> OwnRidgeBeta
ypredictOwnRidge <span style="color: #666666">=</span> X_test <span style="color: #666666">@</span> OwnRidgeBeta
ytildeRidge <span style="color: #666666">=</span> RegRidge<span style="color: #666666">.</span>predict(X_train)
ypredictRidge <span style="color: #666666">=</span> RegRidge<span style="color: #666666">.</span>predict(X_test)
MSEOwnRidgePredict[i] <span style="color: #666666">=</span> MSE(y_test,ypredictOwnRidge)
MSERidgePredict[i] <span style="color: #666666">=</span> MSE(y_test,ypredictRidge)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Beta values for own Ridge implementation&quot;</span>)
<span style="color: #008000">print</span>(OwnRidgeBeta)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Beta values for Scikit-Learn Ridge implementation&quot;</span>)
<span style="color: #008000">print</span>(RegRidge<span style="color: #666666">.</span>coef_)
<span style="color: #408080; font-style: italic"># Now plot the results</span>
plt<span style="color: #666666">.</span>figure()
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSEOwnRidgePredict, <span style="color: #BA2121">&#39;r&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE Ridge Test&#39;</span>)
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSERidgePredict, <span style="color: #BA2121">&#39;g&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE Ridge Test&#39;</span>)
plt<span style="color: #666666">.</span>xlabel(<span style="color: #BA2121">&#39;log10(lambda)&#39;</span>)
plt<span style="color: #666666">.</span>ylabel(<span style="color: #BA2121">&#39;MSE&#39;</span>)
plt<span style="color: #666666">.</span>legend()
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
Here we use ordinary least squares
regression to predict the energy for the nearest neighbor
one-dimensional Ising model on a ring, i.e., the endpoints wrap
around. We will use linear regression to fit a value for
the coupling constant to achieve this.
The results here agree when we force <b>Scikit-Learn</b>'s Ridge function to include the first column in our design matrix.
The problem however is that can easily lead to a larger mean-squared error!
<p>
Let us see how we can change this code by zero centering.
<p>
<p>
@@ -489,7 +522,7 @@ the coupling constant to achieve this.
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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@@ -409,52 +414,95 @@ MathJax.Hub.Config({
<a name="part0014"></a>
<!-- !split -->
<h2 id="reformulating-the-problem-to-suit-regression" class="anchor">Reformulating the problem to suit regression </h2>
<p>
A more general form for the one-dimensional Ising model is
$$
\begin{align}
H = - \sum_j^L \sum_k^L s_j s_k J_{jk}.
\tag{2}
\end{align}
$$
<p>
Here we allow for interactions beyond the nearest neighbors and a state dependent
coupling constant. This latter expression can be formulated as
a matrix-product
$$
\begin{align}
\boldsymbol{H} = \boldsymbol{X} J,
\tag{3}
\end{align}
$$
<p>
where \( X_{jk} = s_j s_k \) and \( J \) is a matrix which consists of the
elements \( -J_{jk} \). This form of writing the energy fits perfectly
with the form utilized in linear regression, that is
$$
\begin{align}
\boldsymbol{y} = \boldsymbol{X}\boldsymbol{\beta} + \boldsymbol{\epsilon},
\tag{4}
\end{align}
$$
<p>
We split the data in training and test data as discussed in the previous example
<h2 id="taking-out-the-mean" class="anchor">Taking out the mean </h2>
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>X <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros((n, L <span style="color: #666666">**</span> <span style="color: #666666">2</span>))
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(n):
X[i] <span style="color: #666666">=</span> np<span style="color: #666666">.</span>outer(spins[i], spins[i])<span style="color: #666666">.</span>ravel()
y <span style="color: #666666">=</span> energies
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">np</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">pandas</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">pd</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">matplotlib.pyplot</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">plt</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.model_selection</span> <span style="color: #008000; font-weight: bold">import</span> train_test_split
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn</span> <span style="color: #008000; font-weight: bold">import</span> linear_model
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.preprocessing</span> <span style="color: #008000; font-weight: bold">import</span> StandardScaler
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">MSE</span>(y_data,y_model):
n <span style="color: #666666">=</span> np<span style="color: #666666">.</span>size(y_model)
<span style="color: #008000; font-weight: bold">return</span> np<span style="color: #666666">.</span>sum((y_data<span style="color: #666666">-</span>y_model)<span style="color: #666666">**2</span>)<span style="color: #666666">/</span>n
<span style="color: #408080; font-style: italic"># A seed just to ensure that the random numbers are the same for every run.</span>
<span style="color: #408080; font-style: italic"># Useful for eventual debugging.</span>
np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>seed(<span style="color: #666666">315</span>)
n <span style="color: #666666">=</span> <span style="color: #666666">100</span>
x <span style="color: #666666">=</span> np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>rand(n)
y <span style="color: #666666">=</span> np<span style="color: #666666">.</span>exp(<span style="color: #666666">-</span>x<span style="color: #666666">**2</span>) <span style="color: #666666">+</span> <span style="color: #666666">1.5</span> <span style="color: #666666">*</span> np<span style="color: #666666">.</span>exp(<span style="color: #666666">-</span>(x<span style="color: #666666">-2</span>)<span style="color: #666666">**2</span>)
Maxpolydegree <span style="color: #666666">=</span> <span style="color: #666666">20</span>
X <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros((n,Maxpolydegree<span style="color: #666666">-1</span>))
<span style="color: #008000; font-weight: bold">for</span> degree <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(<span style="color: #666666">1</span>,Maxpolydegree): <span style="color: #408080; font-style: italic">#No intercept column</span>
X[:,degree<span style="color: #666666">-1</span>] <span style="color: #666666">=</span> x<span style="color: #666666">**</span>(degree)
<span style="color: #408080; font-style: italic"># We split the data in test and training data</span>
X_train, X_test, y_train, y_test <span style="color: #666666">=</span> train_test_split(X, y, test_size<span style="color: #666666">=0.2</span>)
<span style="color: #408080; font-style: italic">#For our own implementation, we will need to deal with the intercept by centering the design matrix and the target variable</span>
X_train_mean <span style="color: #666666">=</span> np<span style="color: #666666">.</span>mean(X_train,axis<span style="color: #666666">=0</span>)
<span style="color: #408080; font-style: italic">#Center by removing mean from each feature</span>
X_train_scaled <span style="color: #666666">=</span> X_train <span style="color: #666666">-</span> X_train_mean
X_test_scaled <span style="color: #666666">=</span> X_test <span style="color: #666666">-</span> X_train_mean
<span style="color: #408080; font-style: italic">#The model intercept (called y_scaler) is given by the mean of target variable (IF X is centered)</span>
<span style="color: #408080; font-style: italic">#Remove the intercept from the training data.</span>
y_scaler <span style="color: #666666">=</span> np<span style="color: #666666">.</span>mean(y_train)
y_train_scaled <span style="color: #666666">=</span> y_train <span style="color: #666666">-</span> y_scaler
p <span style="color: #666666">=</span> Maxpolydegree<span style="color: #666666">-1</span>
I <span style="color: #666666">=</span> np<span style="color: #666666">.</span>eye(p,p)
<span style="color: #408080; font-style: italic"># Decide which values of lambda to use</span>
nlambdas <span style="color: #666666">=</span> <span style="color: #666666">4</span>
MSEOwnRidgePredict <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
MSERidgePredict <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
lambdas <span style="color: #666666">=</span> np<span style="color: #666666">.</span>logspace(<span style="color: #666666">-4</span>, <span style="color: #666666">1</span>, nlambdas)
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(nlambdas):
lmb <span style="color: #666666">=</span> lambdas[i]
OwnRidgeBeta <span style="color: #666666">=</span> np<span style="color: #666666">.</span>linalg<span style="color: #666666">.</span>pinv(X_train_scaled<span style="color: #666666">.</span>T <span style="color: #666666">@</span> X_train_scaled<span style="color: #666666">+</span>lmb<span style="color: #666666">*</span>I) <span style="color: #666666">@</span> X_train_scaled<span style="color: #666666">.</span>T <span style="color: #666666">@</span> (y_train_scaled)
intercept_ <span style="color: #666666">=</span> y_scaler <span style="color: #666666">-</span> X_train_mean<span style="color: #AA22FF">@OwnRidgeBeta</span> <span style="color: #408080; font-style: italic">#The intercept can be shifted so the model can predict on uncentered data</span>
<span style="color: #408080; font-style: italic">#Add intercept to prediction</span>
ypredictOwnRidge <span style="color: #666666">=</span> X_test <span style="color: #666666">@</span> OwnRidgeBeta <span style="color: #666666">+</span> intercept_
<span style="color: #408080; font-style: italic">#EQUIVALENT PREDICTION:</span>
<span style="color: #408080; font-style: italic">#Add intercept to prediction</span>
ypredictOwnRidge <span style="color: #666666">=</span> X_test_scaled <span style="color: #666666">@</span> OwnRidgeBeta <span style="color: #666666">+</span> y_scaler
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Values for own Ridge prediction&quot;</span>)
<span style="color: #008000">print</span>(ypredictOwnRidge)
RegRidge <span style="color: #666666">=</span> linear_model<span style="color: #666666">.</span>Ridge(lmb)
RegRidge<span style="color: #666666">.</span>fit(X_train,y_train)
ypredictRidge <span style="color: #666666">=</span> RegRidge<span style="color: #666666">.</span>predict(X_test)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Values for SL Ridge prediction&quot;</span>)
<span style="color: #008000">print</span>(ypredictRidge)
MSEOwnRidgePredict[i] <span style="color: #666666">=</span> MSE(y_test,ypredictOwnRidge)
MSERidgePredict[i] <span style="color: #666666">=</span> MSE(y_test,ypredictRidge)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Beta values for own Ridge implementation&quot;</span>)
<span style="color: #008000">print</span>(OwnRidgeBeta) <span style="color: #408080; font-style: italic">#Intercept is given by mean of target variable</span>
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Beta values for Scikit-Learn Ridge implementation&quot;</span>)
<span style="color: #008000">print</span>(RegRidge<span style="color: #666666">.</span>coef_)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&#39;Intercept from own implementation:&#39;</span>)
<span style="color: #008000">print</span>(intercept_)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&#39;Intercept from Scikit-Learn Ridge implementation&#39;</span>)
<span style="color: #008000">print</span>(RegRidge<span style="color: #666666">.</span>intercept_)
<span style="color: #408080; font-style: italic"># Now plot the results</span>
plt<span style="color: #666666">.</span>figure()
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSEOwnRidgePredict, <span style="color: #BA2121">&#39;b--&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE own Ridge Test&#39;</span>)
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSERidgePredict, <span style="color: #BA2121">&#39;g--&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE SL Ridge Test&#39;</span>)
plt<span style="color: #666666">.</span>xlabel(<span style="color: #BA2121">&#39;log10(lambda)&#39;</span>)
plt<span style="color: #666666">.</span>ylabel(<span style="color: #BA2121">&#39;MSE&#39;</span>)
plt<span style="color: #666666">.</span>legend()
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
<p>
@@ -482,7 +530,7 @@ X_train, X_test, y_train, y_test <span style="color: #666666">=</span> train_tes
<li><a href="._week38-bs022.html">23</a></li>
<li><a href="._week38-bs023.html">24</a></li>
<li><a href="">...</a></li>
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+119 -105
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs010.html#still-thinking" style="font-size: 80%;">Still thinking</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs011.html#linear-regression-code-intercept-handling-first" style="font-size: 80%;">Linear Regression code, Intercept handling first</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs012.html#what-does-centering-mean-mathematically" style="font-size: 80%;">What does centering mean mathematically?</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs013.html#more-complicated-example-the-ising-model" style="font-size: 80%;">More complicated Example: The Ising model</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs014.html#reformulating-the-problem-to-suit-regression" style="font-size: 80%;">Reformulating the problem to suit regression</a></li>
<!-- navigation toc: --> <li><a href="#linear-regression" style="font-size: 80%;">Linear regression</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs016.html#singular-value-decomposition" style="font-size: 80%;">Singular Value decomposition</a></li>
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</li>
@@ -409,51 +414,60 @@ MathJax.Hub.Config({
<a name="part0015"></a>
<!-- !split -->
<h2 id="linear-regression" class="anchor">Linear regression </h2>
<h2 id="more-complicated-example-the-ising-model" class="anchor">More complicated Example: The Ising model </h2>
<p>
In the ordinary least squares method we choose the cost function
The one-dimensional Ising model with nearest neighbor interaction, no
external field and a constant coupling constant \( J \) is given by
$$
\begin{align}
C(\boldsymbol{X}, \boldsymbol{\beta})= \frac{1}{n}\left\{(\boldsymbol{X}\boldsymbol{\beta} - \boldsymbol{y})^T(\boldsymbol{X}\boldsymbol{\beta} - \boldsymbol{y})\right\}.
\tag{5}
H = -J \sum_{k}^L s_k s_{k + 1},
\tag{1}
\end{align}
$$
<p>
We then find the extremal point of \( C \) by taking the derivative with respect to \( \boldsymbol{\beta} \) as discussed above.
This yields the expression for \( \boldsymbol{\beta} \) to be
$$
\boldsymbol{\beta} = \frac{\boldsymbol{X}^T \boldsymbol{y}}{\boldsymbol{X}^T \boldsymbol{X}},
$$
where \( s_i \in \{-1, 1\} \) and \( s_{N + 1} = s_1 \). The number of spins
in the system is determined by \( L \). For the one-dimensional system
there is no phase transition.
<p>
which immediately imposes some requirements on \( \boldsymbol{X} \) as there must exist
an inverse of \( \boldsymbol{X}^T \boldsymbol{X} \). If the expression we are modeling contains an
intercept, i.e., a constant term, we must make sure that the
first column of \( \boldsymbol{X} \) consists of \( 1 \). We do this here
We will look at a system of \( L = 40 \) spins with a coupling constant of
\( J = 1 \). To get enough training data we will generate 10000 states
with their respective energies.
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>X_train_own <span style="color: #666666">=</span> np<span style="color: #666666">.</span>concatenate(
(np<span style="color: #666666">.</span>ones(<span style="color: #008000">len</span>(X_train))[:, np<span style="color: #666666">.</span>newaxis], X_train),
axis<span style="color: #666666">=1</span>
)
X_test_own <span style="color: #666666">=</span> np<span style="color: #666666">.</span>concatenate(
(np<span style="color: #666666">.</span>ones(<span style="color: #008000">len</span>(X_test))[:, np<span style="color: #666666">.</span>newaxis], X_test),
axis<span style="color: #666666">=1</span>
)
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">np</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">matplotlib.pyplot</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">plt</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">mpl_toolkits.axes_grid1</span> <span style="color: #008000; font-weight: bold">import</span> make_axes_locatable
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">seaborn</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">sns</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">scipy.linalg</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">scl</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.model_selection</span> <span style="color: #008000; font-weight: bold">import</span> train_test_split
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">tqdm</span>
sns<span style="color: #666666">.</span>set(color_codes<span style="color: #666666">=</span><span style="color: #008000; font-weight: bold">True</span>)
cmap_args<span style="color: #666666">=</span><span style="color: #008000">dict</span>(vmin<span style="color: #666666">=-1.</span>, vmax<span style="color: #666666">=1.</span>, cmap<span style="color: #666666">=</span><span style="color: #BA2121">&#39;seismic&#39;</span>)
L <span style="color: #666666">=</span> <span style="color: #666666">40</span>
n <span style="color: #666666">=</span> <span style="color: #008000">int</span>(<span style="color: #666666">1e4</span>)
spins <span style="color: #666666">=</span> np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>choice([<span style="color: #666666">-1</span>, <span style="color: #666666">1</span>], size<span style="color: #666666">=</span>(n, L))
J <span style="color: #666666">=</span> <span style="color: #666666">1.0</span>
energies <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(n)
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(n):
energies[i] <span style="color: #666666">=</span> <span style="color: #666666">-</span> J <span style="color: #666666">*</span> np<span style="color: #666666">.</span>dot(spins[i], np<span style="color: #666666">.</span>roll(spins[i], <span style="color: #666666">1</span>))
</pre></div>
<p>
Here we use ordinary least squares
regression to predict the energy for the nearest neighbor
one-dimensional Ising model on a ring, i.e., the endpoints wrap
around. We will use linear regression to fit a value for
the coupling constant to achieve this.
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">ols_inv</span>(x: np<span style="color: #666666">.</span>ndarray, y: np<span style="color: #666666">.</span>ndarray) <span style="color: #666666">-&gt;</span> np<span style="color: #666666">.</span>ndarray:
<span style="color: #008000; font-weight: bold">return</span> scl<span style="color: #666666">.</span>inv(x<span style="color: #666666">.</span>T <span style="color: #666666">@</span> x) <span style="color: #666666">@</span> (x<span style="color: #666666">.</span>T <span style="color: #666666">@</span> y)
beta <span style="color: #666666">=</span> ols_inv(X_train_own, y_train)
</pre></div>
<p>
<p>
<!-- navigation buttons at the bottom of the page -->
@@ -480,7 +494,7 @@ beta <span style="color: #666666">=</span> ols_inv(X_train_own, y_train)
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
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@@ -409,90 +414,53 @@ MathJax.Hub.Config({
<a name="part0016"></a>
<!-- !split -->
<h2 id="singular-value-decomposition" class="anchor">Singular Value decomposition </h2>
<h2 id="reformulating-the-problem-to-suit-regression" class="anchor">Reformulating the problem to suit regression </h2>
<p>
Doing the inversion directly turns out to be a bad idea since the matrix
\( \boldsymbol{X}^T\boldsymbol{X} \) is singular. An alternative approach is to use the <b>singular
value decomposition</b>. Using the definition of the Moore-Penrose
pseudoinverse we can write the equation for \( \boldsymbol{\beta} \) as
A more general form for the one-dimensional Ising model is
$$
\boldsymbol{\beta} = \boldsymbol{X}^{+}\boldsymbol{y},
$$
<p>
where the pseudoinverse of \( \boldsymbol{X} \) is given by
$$
\boldsymbol{X}^{+} = \frac{\boldsymbol{X}^T}{\boldsymbol{X}^T\boldsymbol{X}}.
$$
<p>
Using singular value decomposition we can decompose the matrix \( \boldsymbol{X} = \boldsymbol{U}\boldsymbol{\Sigma} \boldsymbol{V}^T \),
where \( \boldsymbol{U} \) and \( \boldsymbol{V} \) are orthogonal(unitary) matrices and \( \boldsymbol{\Sigma} \) contains the singular values (more details below).
where \( X^{+} = V\Sigma^{+} U^T \). This reduces the equation for
\( \omega \) to
$$
\begin{align}
\boldsymbol{\beta} = \boldsymbol{V}\boldsymbol{\Sigma}^{+} \boldsymbol{U}^T \boldsymbol{y}.
\tag{6}
H = - \sum_j^L \sum_k^L s_j s_k J_{jk}.
\tag{2}
\end{align}
$$
<p>
Note that solving this equation by actually doing the pseudoinverse
(which is what we will do) is not a good idea as this operation scales
as \( \mathcal{O}(n^3) \), where \( n \) is the number of elements in a
general matrix. Instead, doing \( QR \)-factorization and solving the
linear system as an equation would reduce this down to
\( \mathcal{O}(n^2) \) operations.
Here we allow for interactions beyond the nearest neighbors and a state dependent
coupling constant. This latter expression can be formulated as
a matrix-product
$$
\begin{align}
\boldsymbol{H} = \boldsymbol{X} J,
\tag{3}
\end{align}
$$
<p>
where \( X_{jk} = s_j s_k \) and \( J \) is a matrix which consists of the
elements \( -J_{jk} \). This form of writing the energy fits perfectly
with the form utilized in linear regression, that is
$$
\begin{align}
\boldsymbol{y} = \boldsymbol{X}\boldsymbol{\beta} + \boldsymbol{\epsilon},
\tag{4}
\end{align}
$$
<p>
We split the data in training and test data as discussed in the previous example
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">ols_svd</span>(x: np<span style="color: #666666">.</span>ndarray, y: np<span style="color: #666666">.</span>ndarray) <span style="color: #666666">-&gt;</span> np<span style="color: #666666">.</span>ndarray:
u, s, v <span style="color: #666666">=</span> scl<span style="color: #666666">.</span>svd(x)
<span style="color: #008000; font-weight: bold">return</span> v<span style="color: #666666">.</span>T <span style="color: #666666">@</span> scl<span style="color: #666666">.</span>pinv(scl<span style="color: #666666">.</span>diagsvd(s, u<span style="color: #666666">.</span>shape[<span style="color: #666666">0</span>], v<span style="color: #666666">.</span>shape[<span style="color: #666666">0</span>])) <span style="color: #666666">@</span> u<span style="color: #666666">.</span>T <span style="color: #666666">@</span> y
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>X <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros((n, L <span style="color: #666666">**</span> <span style="color: #666666">2</span>))
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(n):
X[i] <span style="color: #666666">=</span> np<span style="color: #666666">.</span>outer(spins[i], spins[i])<span style="color: #666666">.</span>ravel()
y <span style="color: #666666">=</span> energies
X_train, X_test, y_train, y_test <span style="color: #666666">=</span> train_test_split(X, y, test_size<span style="color: #666666">=0.2</span>)
</pre></div>
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>beta <span style="color: #666666">=</span> ols_svd(X_train_own,y_train)
</pre></div>
<p>
When extracting the \( J \)-matrix we need to make sure that we remove the intercept, as is done here
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>J <span style="color: #666666">=</span> beta[<span style="color: #666666">1</span>:]<span style="color: #666666">.</span>reshape(L, L)
</pre></div>
<p>
A way of looking at the coefficients in \( J \) is to plot the matrices as images.
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure(figsize<span style="color: #666666">=</span>(<span style="color: #666666">20</span>, <span style="color: #666666">14</span>))
im <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>imshow(J, <span style="color: #666666">**</span>cmap_args)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">&quot;OLS&quot;</span>, fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>xticks(fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>yticks(fontsize<span style="color: #666666">=18</span>)
cb <span style="color: #666666">=</span> fig<span style="color: #666666">.</span>colorbar(im)
cb<span style="color: #666666">.</span>ax<span style="color: #666666">.</span>set_yticklabels(cb<span style="color: #666666">.</span>ax<span style="color: #666666">.</span>get_yticklabels(), fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
It is interesting to note that OLS
considers both \( J_{j, j + 1} = -0.5 \) and \( J_{j, j - 1} = -0.5 \) as
valid matrix elements for \( J \).
In our discussion below on hyperparameters and Ridge and Lasso regression we will see that
this problem can be removed, partly and only with Lasso regression.
<p>
In this case our matrix inversion was actually possible. The obvious question now is what is the mathematics behind the SVD?
<p>
<p>
<!-- navigation buttons at the bottom of the page -->
@@ -519,7 +487,7 @@ In this case our matrix inversion was actually possible. The obvious question no
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+102 -183
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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@@ -409,137 +414,51 @@ MathJax.Hub.Config({
<a name="part0017"></a>
<!-- !split -->
<h2 id="the-one-dimensional-ising-model" class="anchor">The one-dimensional Ising model </h2>
<h2 id="linear-regression" class="anchor">Linear regression </h2>
<p>
Let us bring back the Ising model again, but now with an additional
focus on Ridge and Lasso regression as well. We repeat some of the
basic parts of the Ising model and the setup of the training and test
data. The one-dimensional Ising model with nearest neighbor
interaction, no external field and a constant coupling constant \( J \) is
given by
In the ordinary least squares method we choose the cost function
$$
\begin{align}
H = -J \sum_{k}^L s_k s_{k + 1},
\tag{7}
C(\boldsymbol{X}, \boldsymbol{\beta})= \frac{1}{n}\left\{(\boldsymbol{X}\boldsymbol{\beta} - \boldsymbol{y})^T(\boldsymbol{X}\boldsymbol{\beta} - \boldsymbol{y})\right\}.
\tag{5}
\end{align}
$$
where \( s_i \in \{-1, 1\} \) and \( s_{N + 1} = s_1 \). The number of spins in the system is determined by \( L \). For the one-dimensional system there is no phase transition.
<p>
We then find the extremal point of \( C \) by taking the derivative with respect to \( \boldsymbol{\beta} \) as discussed above.
This yields the expression for \( \boldsymbol{\beta} \) to be
$$
\boldsymbol{\beta} = \frac{\boldsymbol{X}^T \boldsymbol{y}}{\boldsymbol{X}^T \boldsymbol{X}},
$$
<p>
We will look at a system of \( L = 40 \) spins with a coupling constant of \( J = 1 \). To get enough training data we will generate 10000 states with their respective energies.
which immediately imposes some requirements on \( \boldsymbol{X} \) as there must exist
an inverse of \( \boldsymbol{X}^T \boldsymbol{X} \). If the expression we are modeling contains an
intercept, i.e., a constant term, we must make sure that the
first column of \( \boldsymbol{X} \) consists of \( 1 \). We do this here
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">np</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">matplotlib.pyplot</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">plt</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">mpl_toolkits.axes_grid1</span> <span style="color: #008000; font-weight: bold">import</span> make_axes_locatable
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">seaborn</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">sns</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">scipy.linalg</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">scl</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.model_selection</span> <span style="color: #008000; font-weight: bold">import</span> train_test_split
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">sklearn.linear_model</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">skl</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">tqdm</span>
sns<span style="color: #666666">.</span>set(color_codes<span style="color: #666666">=</span><span style="color: #008000; font-weight: bold">True</span>)
cmap_args<span style="color: #666666">=</span><span style="color: #008000">dict</span>(vmin<span style="color: #666666">=-1.</span>, vmax<span style="color: #666666">=1.</span>, cmap<span style="color: #666666">=</span><span style="color: #BA2121">&#39;seismic&#39;</span>)
L <span style="color: #666666">=</span> <span style="color: #666666">40</span>
n <span style="color: #666666">=</span> <span style="color: #008000">int</span>(<span style="color: #666666">1e4</span>)
spins <span style="color: #666666">=</span> np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>choice([<span style="color: #666666">-1</span>, <span style="color: #666666">1</span>], size<span style="color: #666666">=</span>(n, L))
J <span style="color: #666666">=</span> <span style="color: #666666">1.0</span>
energies <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(n)
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(n):
energies[i] <span style="color: #666666">=</span> <span style="color: #666666">-</span> J <span style="color: #666666">*</span> np<span style="color: #666666">.</span>dot(spins[i], np<span style="color: #666666">.</span>roll(spins[i], <span style="color: #666666">1</span>))
</pre></div>
<p>
A more general form for the one-dimensional Ising model is
$$
\begin{align}
H = - \sum_j^L \sum_k^L s_j s_k J_{jk}.
\tag{8}
\end{align}
$$
<p>
Here we allow for interactions beyond the nearest neighbors and a more
adaptive coupling matrix. This latter expression can be formulated as
a matrix-product on the form
$$
\begin{align}
H = X J,
\tag{9}
\end{align}
$$
<p>
where \( X_{jk} = s_j s_k \) and \( J \) is the matrix consisting of the
elements \( -J_{jk} \). This form of writing the energy fits perfectly
with the form utilized in linear regression, viz.
$$
\begin{align}
\boldsymbol{y} = \boldsymbol{X}\boldsymbol{\beta} + \boldsymbol{\epsilon}.
\tag{10}
\end{align}
$$
We organize the data as we did above
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>X <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros((n, L <span style="color: #666666">**</span> <span style="color: #666666">2</span>))
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(n):
X[i] <span style="color: #666666">=</span> np<span style="color: #666666">.</span>outer(spins[i], spins[i])<span style="color: #666666">.</span>ravel()
y <span style="color: #666666">=</span> energies
X_train, X_test, y_train, y_test <span style="color: #666666">=</span> train_test_split(X, y, test_size<span style="color: #666666">=0.96</span>)
X_train_own <span style="color: #666666">=</span> np<span style="color: #666666">.</span>concatenate(
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>X_train_own <span style="color: #666666">=</span> np<span style="color: #666666">.</span>concatenate(
(np<span style="color: #666666">.</span>ones(<span style="color: #008000">len</span>(X_train))[:, np<span style="color: #666666">.</span>newaxis], X_train),
axis<span style="color: #666666">=1</span>
)
X_test_own <span style="color: #666666">=</span> np<span style="color: #666666">.</span>concatenate(
(np<span style="color: #666666">.</span>ones(<span style="color: #008000">len</span>(X_test))[:, np<span style="color: #666666">.</span>newaxis], X_test),
axis<span style="color: #666666">=1</span>
)
</pre></div>
<p>
We will do all fitting with <b>Scikit-Learn</b>,
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>clf <span style="color: #666666">=</span> skl<span style="color: #666666">.</span>LinearRegression()<span style="color: #666666">.</span>fit(X_train, y_train)
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">ols_inv</span>(x: np<span style="color: #666666">.</span>ndarray, y: np<span style="color: #666666">.</span>ndarray) <span style="color: #666666">-&gt;</span> np<span style="color: #666666">.</span>ndarray:
<span style="color: #008000; font-weight: bold">return</span> scl<span style="color: #666666">.</span>inv(x<span style="color: #666666">.</span>T <span style="color: #666666">@</span> x) <span style="color: #666666">@</span> (x<span style="color: #666666">.</span>T <span style="color: #666666">@</span> y)
beta <span style="color: #666666">=</span> ols_inv(X_train_own, y_train)
</pre></div>
<p>
When extracting the \( J \)-matrix we make sure to remove the intercept
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>J_sk <span style="color: #666666">=</span> clf<span style="color: #666666">.</span>coef_<span style="color: #666666">.</span>reshape(L, L)
</pre></div>
<p>
And then we plot the results
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure(figsize<span style="color: #666666">=</span>(<span style="color: #666666">20</span>, <span style="color: #666666">14</span>))
im <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>imshow(J_sk, <span style="color: #666666">**</span>cmap_args)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">&quot;LinearRegression from Scikit-learn&quot;</span>, fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>xticks(fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>yticks(fontsize<span style="color: #666666">=18</span>)
cb <span style="color: #666666">=</span> fig<span style="color: #666666">.</span>colorbar(im)
cb<span style="color: #666666">.</span>ax<span style="color: #666666">.</span>set_yticklabels(cb<span style="color: #666666">.</span>ax<span style="color: #666666">.</span>get_yticklabels(), fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
The results perfectly with our previous discussion where we used our own code.
<p>
<p>
<!-- navigation buttons at the bottom of the page -->
@@ -566,7 +485,7 @@ The results perfectly with our previous discussion where we used our own code.
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2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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@@ -409,38 +414,90 @@ MathJax.Hub.Config({
<a name="part0018"></a>
<!-- !split -->
<h2 id="ridge-regression" class="anchor">Ridge regression </h2>
<h2 id="singular-value-decomposition" class="anchor">Singular Value decomposition </h2>
<p>
Having explored the ordinary least squares we move on to ridge
regression. In ridge regression we include a <b>regularizer</b>. This
involves a new cost function which leads to a new estimate for the
weights \( \boldsymbol{\beta} \). This results in a penalized regression problem. The
cost function is given by
Doing the inversion directly turns out to be a bad idea since the matrix
\( \boldsymbol{X}^T\boldsymbol{X} \) is singular. An alternative approach is to use the <b>singular
value decomposition</b>. Using the definition of the Moore-Penrose
pseudoinverse we can write the equation for \( \boldsymbol{\beta} \) as
$$
\boldsymbol{\beta} = \boldsymbol{X}^{+}\boldsymbol{y},
$$
<p>
where the pseudoinverse of \( \boldsymbol{X} \) is given by
$$
\boldsymbol{X}^{+} = \frac{\boldsymbol{X}^T}{\boldsymbol{X}^T\boldsymbol{X}}.
$$
<p>
Using singular value decomposition we can decompose the matrix \( \boldsymbol{X} = \boldsymbol{U}\boldsymbol{\Sigma} \boldsymbol{V}^T \),
where \( \boldsymbol{U} \) and \( \boldsymbol{V} \) are orthogonal(unitary) matrices and \( \boldsymbol{\Sigma} \) contains the singular values (more details below).
where \( X^{+} = V\Sigma^{+} U^T \). This reduces the equation for
\( \omega \) to
$$
\begin{align}
C(\boldsymbol{X}, \boldsymbol{\beta}; \lambda) = (\boldsymbol{X}\boldsymbol{\beta} - \boldsymbol{y})^T(\boldsymbol{X}\boldsymbol{\beta} - \boldsymbol{y}) + \lambda \boldsymbol{\beta}^T\boldsymbol{\beta}.
\tag{11}
\boldsymbol{\beta} = \boldsymbol{V}\boldsymbol{\Sigma}^{+} \boldsymbol{U}^T \boldsymbol{y}.
\tag{6}
\end{align}
$$
<p>
Note that solving this equation by actually doing the pseudoinverse
(which is what we will do) is not a good idea as this operation scales
as \( \mathcal{O}(n^3) \), where \( n \) is the number of elements in a
general matrix. Instead, doing \( QR \)-factorization and solving the
linear system as an equation would reduce this down to
\( \mathcal{O}(n^2) \) operations.
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>_lambda <span style="color: #666666">=</span> <span style="color: #666666">0.1</span>
clf_ridge <span style="color: #666666">=</span> skl<span style="color: #666666">.</span>Ridge(alpha<span style="color: #666666">=</span>_lambda)<span style="color: #666666">.</span>fit(X_train, y_train)
J_ridge_sk <span style="color: #666666">=</span> clf_ridge<span style="color: #666666">.</span>coef_<span style="color: #666666">.</span>reshape(L, L)
fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure(figsize<span style="color: #666666">=</span>(<span style="color: #666666">20</span>, <span style="color: #666666">14</span>))
im <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>imshow(J_ridge_sk, <span style="color: #666666">**</span>cmap_args)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">&quot;Ridge from Scikit-learn&quot;</span>, fontsize<span style="color: #666666">=18</span>)
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">ols_svd</span>(x: np<span style="color: #666666">.</span>ndarray, y: np<span style="color: #666666">.</span>ndarray) <span style="color: #666666">-&gt;</span> np<span style="color: #666666">.</span>ndarray:
u, s, v <span style="color: #666666">=</span> scl<span style="color: #666666">.</span>svd(x)
<span style="color: #008000; font-weight: bold">return</span> v<span style="color: #666666">.</span>T <span style="color: #666666">@</span> scl<span style="color: #666666">.</span>pinv(scl<span style="color: #666666">.</span>diagsvd(s, u<span style="color: #666666">.</span>shape[<span style="color: #666666">0</span>], v<span style="color: #666666">.</span>shape[<span style="color: #666666">0</span>])) <span style="color: #666666">@</span> u<span style="color: #666666">.</span>T <span style="color: #666666">@</span> y
</pre></div>
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>beta <span style="color: #666666">=</span> ols_svd(X_train_own,y_train)
</pre></div>
<p>
When extracting the \( J \)-matrix we need to make sure that we remove the intercept, as is done here
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>J <span style="color: #666666">=</span> beta[<span style="color: #666666">1</span>:]<span style="color: #666666">.</span>reshape(L, L)
</pre></div>
<p>
A way of looking at the coefficients in \( J \) is to plot the matrices as images.
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure(figsize<span style="color: #666666">=</span>(<span style="color: #666666">20</span>, <span style="color: #666666">14</span>))
im <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>imshow(J, <span style="color: #666666">**</span>cmap_args)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">&quot;OLS&quot;</span>, fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>xticks(fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>yticks(fontsize<span style="color: #666666">=18</span>)
cb <span style="color: #666666">=</span> fig<span style="color: #666666">.</span>colorbar(im)
cb<span style="color: #666666">.</span>ax<span style="color: #666666">.</span>set_yticklabels(cb<span style="color: #666666">.</span>ax<span style="color: #666666">.</span>get_yticklabels(), fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
It is interesting to note that OLS
considers both \( J_{j, j + 1} = -0.5 \) and \( J_{j, j - 1} = -0.5 \) as
valid matrix elements for \( J \).
In our discussion below on hyperparameters and Ridge and Lasso regression we will see that
this problem can be removed, partly and only with Lasso regression.
<p>
In this case our matrix inversion was actually possible. The obvious question now is what is the mathematics behind the SVD?
<p>
<p>
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@@ -467,7 +524,7 @@ plt<span style="color: #666666">.</span>show()
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+193 -92
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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</li>
@@ -409,40 +414,136 @@ MathJax.Hub.Config({
<a name="part0019"></a>
<!-- !split -->
<h2 id="lasso-regression" class="anchor">LASSO regression </h2>
<h2 id="the-one-dimensional-ising-model" class="anchor">The one-dimensional Ising model </h2>
<p>
In the <b>Least Absolute Shrinkage and Selection Operator</b> (LASSO)-method we get a third cost function.
Let us bring back the Ising model again, but now with an additional
focus on Ridge and Lasso regression as well. We repeat some of the
basic parts of the Ising model and the setup of the training and test
data. The one-dimensional Ising model with nearest neighbor
interaction, no external field and a constant coupling constant \( J \) is
given by
$$
\begin{align}
C(\boldsymbol{X}, \boldsymbol{\beta}; \lambda) = (\boldsymbol{X}\boldsymbol{\beta} - \boldsymbol{y})^T(\boldsymbol{X}\boldsymbol{\beta} - \boldsymbol{y}) + \lambda \sqrt{\boldsymbol{\beta}^T\boldsymbol{\beta}}.
\tag{12}
H = -J \sum_{k}^L s_k s_{k + 1},
\tag{7}
\end{align}
$$
where \( s_i \in \{-1, 1\} \) and \( s_{N + 1} = s_1 \). The number of spins in the system is determined by \( L \). For the one-dimensional system there is no phase transition.
<p>
Finding the extremal point of this cost function is not so straight-forward as in least squares and ridge. We will therefore rely solely on the function ``Lasso`` from <b>Scikit-Learn</b>.
We will look at a system of \( L = 40 \) spins with a coupling constant of \( J = 1 \). To get enough training data we will generate 10000 states with their respective energies.
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>clf_lasso <span style="color: #666666">=</span> skl<span style="color: #666666">.</span>Lasso(alpha<span style="color: #666666">=</span>_lambda)<span style="color: #666666">.</span>fit(X_train, y_train)
J_lasso_sk <span style="color: #666666">=</span> clf_lasso<span style="color: #666666">.</span>coef_<span style="color: #666666">.</span>reshape(L, L)
fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure(figsize<span style="color: #666666">=</span>(<span style="color: #666666">20</span>, <span style="color: #666666">14</span>))
im <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>imshow(J_lasso_sk, <span style="color: #666666">**</span>cmap_args)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">&quot;Lasso from Scikit-learn&quot;</span>, fontsize<span style="color: #666666">=18</span>)
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">np</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">matplotlib.pyplot</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">plt</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">mpl_toolkits.axes_grid1</span> <span style="color: #008000; font-weight: bold">import</span> make_axes_locatable
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">seaborn</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">sns</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">scipy.linalg</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">scl</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.model_selection</span> <span style="color: #008000; font-weight: bold">import</span> train_test_split
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">sklearn.linear_model</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">skl</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">tqdm</span>
sns<span style="color: #666666">.</span>set(color_codes<span style="color: #666666">=</span><span style="color: #008000; font-weight: bold">True</span>)
cmap_args<span style="color: #666666">=</span><span style="color: #008000">dict</span>(vmin<span style="color: #666666">=-1.</span>, vmax<span style="color: #666666">=1.</span>, cmap<span style="color: #666666">=</span><span style="color: #BA2121">&#39;seismic&#39;</span>)
L <span style="color: #666666">=</span> <span style="color: #666666">40</span>
n <span style="color: #666666">=</span> <span style="color: #008000">int</span>(<span style="color: #666666">1e4</span>)
spins <span style="color: #666666">=</span> np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>choice([<span style="color: #666666">-1</span>, <span style="color: #666666">1</span>], size<span style="color: #666666">=</span>(n, L))
J <span style="color: #666666">=</span> <span style="color: #666666">1.0</span>
energies <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(n)
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(n):
energies[i] <span style="color: #666666">=</span> <span style="color: #666666">-</span> J <span style="color: #666666">*</span> np<span style="color: #666666">.</span>dot(spins[i], np<span style="color: #666666">.</span>roll(spins[i], <span style="color: #666666">1</span>))
</pre></div>
<p>
A more general form for the one-dimensional Ising model is
$$
\begin{align}
H = - \sum_j^L \sum_k^L s_j s_k J_{jk}.
\tag{8}
\end{align}
$$
<p>
Here we allow for interactions beyond the nearest neighbors and a more
adaptive coupling matrix. This latter expression can be formulated as
a matrix-product on the form
$$
\begin{align}
H = X J,
\tag{9}
\end{align}
$$
<p>
where \( X_{jk} = s_j s_k \) and \( J \) is the matrix consisting of the
elements \( -J_{jk} \). This form of writing the energy fits perfectly
with the form utilized in linear regression, viz.
$$
\begin{align}
\boldsymbol{y} = \boldsymbol{X}\boldsymbol{\beta} + \boldsymbol{\epsilon}.
\tag{10}
\end{align}
$$
We organize the data as we did above
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>X <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros((n, L <span style="color: #666666">**</span> <span style="color: #666666">2</span>))
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(n):
X[i] <span style="color: #666666">=</span> np<span style="color: #666666">.</span>outer(spins[i], spins[i])<span style="color: #666666">.</span>ravel()
y <span style="color: #666666">=</span> energies
X_train, X_test, y_train, y_test <span style="color: #666666">=</span> train_test_split(X, y, test_size<span style="color: #666666">=0.96</span>)
X_train_own <span style="color: #666666">=</span> np<span style="color: #666666">.</span>concatenate(
(np<span style="color: #666666">.</span>ones(<span style="color: #008000">len</span>(X_train))[:, np<span style="color: #666666">.</span>newaxis], X_train),
axis<span style="color: #666666">=1</span>
)
X_test_own <span style="color: #666666">=</span> np<span style="color: #666666">.</span>concatenate(
(np<span style="color: #666666">.</span>ones(<span style="color: #008000">len</span>(X_test))[:, np<span style="color: #666666">.</span>newaxis], X_test),
axis<span style="color: #666666">=1</span>
)
</pre></div>
<p>
We will do all fitting with <b>Scikit-Learn</b>,
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>clf <span style="color: #666666">=</span> skl<span style="color: #666666">.</span>LinearRegression()<span style="color: #666666">.</span>fit(X_train, y_train)
</pre></div>
<p>
When extracting the \( J \)-matrix we make sure to remove the intercept
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>J_sk <span style="color: #666666">=</span> clf<span style="color: #666666">.</span>coef_<span style="color: #666666">.</span>reshape(L, L)
</pre></div>
<p>
And then we plot the results
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure(figsize<span style="color: #666666">=</span>(<span style="color: #666666">20</span>, <span style="color: #666666">14</span>))
im <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>imshow(J_sk, <span style="color: #666666">**</span>cmap_args)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">&quot;LinearRegression from Scikit-learn&quot;</span>, fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>xticks(fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>yticks(fontsize<span style="color: #666666">=18</span>)
cb <span style="color: #666666">=</span> fig<span style="color: #666666">.</span>colorbar(im)
cb<span style="color: #666666">.</span>ax<span style="color: #666666">.</span>set_yticklabels(cb<span style="color: #666666">.</span>ax<span style="color: #666666">.</span>get_yticklabels(), fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
It is quite striking how LASSO breaks the symmetry of the coupling
constant as opposed to ridge and OLS. We get a sparse solution with
\( J_{j, j + 1} = -1 \).
The results perfectly with our previous discussion where we used our own code.
<p>
<p>
@@ -470,7 +571,7 @@ constant as opposed to ridge and OLS. We get a sparse solution with
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs010.html#still-thinking" style="font-size: 80%;">Still thinking</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs011.html#linear-regression-code-intercept-handling-first" style="font-size: 80%;">Linear Regression code, Intercept handling first</a></li>
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</ul>
</li>
@@ -409,57 +414,38 @@ MathJax.Hub.Config({
<a name="part0020"></a>
<!-- !split -->
<h2 id="performance-as-function-of-the-regularization-parameter" class="anchor">Performance as function of the regularization parameter </h2>
<h2 id="ridge-regression" class="anchor">Ridge regression </h2>
<p>
We see how the different models perform for a different set of values for \( \lambda \).
Having explored the ordinary least squares we move on to ridge
regression. In ridge regression we include a <b>regularizer</b>. This
involves a new cost function which leads to a new estimate for the
weights \( \boldsymbol{\beta} \). This results in a penalized regression problem. The
cost function is given by
$$
\begin{align}
C(\boldsymbol{X}, \boldsymbol{\beta}; \lambda) = (\boldsymbol{X}\boldsymbol{\beta} - \boldsymbol{y})^T(\boldsymbol{X}\boldsymbol{\beta} - \boldsymbol{y}) + \lambda \boldsymbol{\beta}^T\boldsymbol{\beta}.
\tag{11}
\end{align}
$$
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>lambdas <span style="color: #666666">=</span> np<span style="color: #666666">.</span>logspace(<span style="color: #666666">-4</span>, <span style="color: #666666">5</span>, <span style="color: #666666">10</span>)
train_errors <span style="color: #666666">=</span> {
<span style="color: #BA2121">&quot;ols_sk&quot;</span>: np<span style="color: #666666">.</span>zeros(lambdas<span style="color: #666666">.</span>size),
<span style="color: #BA2121">&quot;ridge_sk&quot;</span>: np<span style="color: #666666">.</span>zeros(lambdas<span style="color: #666666">.</span>size),
<span style="color: #BA2121">&quot;lasso_sk&quot;</span>: np<span style="color: #666666">.</span>zeros(lambdas<span style="color: #666666">.</span>size)
}
test_errors <span style="color: #666666">=</span> {
<span style="color: #BA2121">&quot;ols_sk&quot;</span>: np<span style="color: #666666">.</span>zeros(lambdas<span style="color: #666666">.</span>size),
<span style="color: #BA2121">&quot;ridge_sk&quot;</span>: np<span style="color: #666666">.</span>zeros(lambdas<span style="color: #666666">.</span>size),
<span style="color: #BA2121">&quot;lasso_sk&quot;</span>: np<span style="color: #666666">.</span>zeros(lambdas<span style="color: #666666">.</span>size)
}
plot_counter <span style="color: #666666">=</span> <span style="color: #666666">1</span>
fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure(figsize<span style="color: #666666">=</span>(<span style="color: #666666">32</span>, <span style="color: #666666">54</span>))
<span style="color: #008000; font-weight: bold">for</span> i, _lambda <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">enumerate</span>(tqdm<span style="color: #666666">.</span>tqdm(lambdas)):
<span style="color: #008000; font-weight: bold">for</span> key, method <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">zip</span>(
[<span style="color: #BA2121">&quot;ols_sk&quot;</span>, <span style="color: #BA2121">&quot;ridge_sk&quot;</span>, <span style="color: #BA2121">&quot;lasso_sk&quot;</span>],
[skl<span style="color: #666666">.</span>LinearRegression(), skl<span style="color: #666666">.</span>Ridge(alpha<span style="color: #666666">=</span>_lambda), skl<span style="color: #666666">.</span>Lasso(alpha<span style="color: #666666">=</span>_lambda)]
):
method <span style="color: #666666">=</span> method<span style="color: #666666">.</span>fit(X_train, y_train)
train_errors[key][i] <span style="color: #666666">=</span> method<span style="color: #666666">.</span>score(X_train, y_train)
test_errors[key][i] <span style="color: #666666">=</span> method<span style="color: #666666">.</span>score(X_test, y_test)
omega <span style="color: #666666">=</span> method<span style="color: #666666">.</span>coef_<span style="color: #666666">.</span>reshape(L, L)
plt<span style="color: #666666">.</span>subplot(<span style="color: #666666">10</span>, <span style="color: #666666">5</span>, plot_counter)
plt<span style="color: #666666">.</span>imshow(omega, <span style="color: #666666">**</span>cmap_args)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">r&quot;</span><span style="color: #BB6688; font-weight: bold">%s</span><span style="color: #BA2121">, $\lambda = </span><span style="color: #BB6688; font-weight: bold">%.4f</span><span style="color: #BA2121">$&quot;</span> <span style="color: #666666">%</span> (key, _lambda))
plot_counter <span style="color: #666666">+=</span> <span style="color: #666666">1</span>
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>_lambda <span style="color: #666666">=</span> <span style="color: #666666">0.1</span>
clf_ridge <span style="color: #666666">=</span> skl<span style="color: #666666">.</span>Ridge(alpha<span style="color: #666666">=</span>_lambda)<span style="color: #666666">.</span>fit(X_train, y_train)
J_ridge_sk <span style="color: #666666">=</span> clf_ridge<span style="color: #666666">.</span>coef_<span style="color: #666666">.</span>reshape(L, L)
fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure(figsize<span style="color: #666666">=</span>(<span style="color: #666666">20</span>, <span style="color: #666666">14</span>))
im <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>imshow(J_ridge_sk, <span style="color: #666666">**</span>cmap_args)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">&quot;Ridge from Scikit-learn&quot;</span>, fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>xticks(fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>yticks(fontsize<span style="color: #666666">=18</span>)
cb <span style="color: #666666">=</span> fig<span style="color: #666666">.</span>colorbar(im)
cb<span style="color: #666666">.</span>ax<span style="color: #666666">.</span>set_yticklabels(cb<span style="color: #666666">.</span>ax<span style="color: #666666">.</span>get_yticklabels(), fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
We see that LASSO reaches a good solution for low
values of \( \lambda \), but will "wither" when we increase \( \lambda \) too
much. Ridge is more stable over a larger range of values for
\( \lambda \), but eventually also fades away.
<p>
<p>
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('What does centering mean mathematically?',
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@@ -409,54 +414,40 @@ MathJax.Hub.Config({
<a name="part0021"></a>
<!-- !split -->
<h2 id="finding-the-optimal-value-of-lambda" class="anchor">Finding the optimal value of \( \lambda \) </h2>
<h2 id="lasso-regression" class="anchor">LASSO regression </h2>
<p>
To determine which value of \( \lambda \) is best we plot the accuracy of
the models when predicting the training and the testing set. We expect
the accuracy of the training set to be quite good, but if the accuracy
of the testing set is much lower this tells us that we might be
subject to an overfit model. The ideal scenario is an accuracy on the
testing set that is close to the accuracy of the training set.
In the <b>Least Absolute Shrinkage and Selection Operator</b> (LASSO)-method we get a third cost function.
$$
\begin{align}
C(\boldsymbol{X}, \boldsymbol{\beta}; \lambda) = (\boldsymbol{X}\boldsymbol{\beta} - \boldsymbol{y})^T(\boldsymbol{X}\boldsymbol{\beta} - \boldsymbol{y}) + \lambda \sqrt{\boldsymbol{\beta}^T\boldsymbol{\beta}}.
\tag{12}
\end{align}
$$
<p>
Finding the extremal point of this cost function is not so straight-forward as in least squares and ridge. We will therefore rely solely on the function ``Lasso`` from <b>Scikit-Learn</b>.
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure(figsize<span style="color: #666666">=</span>(<span style="color: #666666">20</span>, <span style="color: #666666">14</span>))
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>clf_lasso <span style="color: #666666">=</span> skl<span style="color: #666666">.</span>Lasso(alpha<span style="color: #666666">=</span>_lambda)<span style="color: #666666">.</span>fit(X_train, y_train)
J_lasso_sk <span style="color: #666666">=</span> clf_lasso<span style="color: #666666">.</span>coef_<span style="color: #666666">.</span>reshape(L, L)
fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure(figsize<span style="color: #666666">=</span>(<span style="color: #666666">20</span>, <span style="color: #666666">14</span>))
im <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>imshow(J_lasso_sk, <span style="color: #666666">**</span>cmap_args)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">&quot;Lasso from Scikit-learn&quot;</span>, fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>xticks(fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>yticks(fontsize<span style="color: #666666">=18</span>)
cb <span style="color: #666666">=</span> fig<span style="color: #666666">.</span>colorbar(im)
cb<span style="color: #666666">.</span>ax<span style="color: #666666">.</span>set_yticklabels(cb<span style="color: #666666">.</span>ax<span style="color: #666666">.</span>get_yticklabels(), fontsize<span style="color: #666666">=18</span>)
colors <span style="color: #666666">=</span> {
<span style="color: #BA2121">&quot;ols_sk&quot;</span>: <span style="color: #BA2121">&quot;r&quot;</span>,
<span style="color: #BA2121">&quot;ridge_sk&quot;</span>: <span style="color: #BA2121">&quot;y&quot;</span>,
<span style="color: #BA2121">&quot;lasso_sk&quot;</span>: <span style="color: #BA2121">&quot;c&quot;</span>
}
<span style="color: #008000; font-weight: bold">for</span> key <span style="color: #AA22FF; font-weight: bold">in</span> train_errors:
plt<span style="color: #666666">.</span>semilogx(
lambdas,
train_errors[key],
colors[key],
label<span style="color: #666666">=</span><span style="color: #BA2121">&quot;Train </span><span style="color: #BB6688; font-weight: bold">{0}</span><span style="color: #BA2121">&quot;</span><span style="color: #666666">.</span>format(key),
linewidth<span style="color: #666666">=4.0</span>
)
<span style="color: #008000; font-weight: bold">for</span> key <span style="color: #AA22FF; font-weight: bold">in</span> test_errors:
plt<span style="color: #666666">.</span>semilogx(
lambdas,
test_errors[key],
colors[key] <span style="color: #666666">+</span> <span style="color: #BA2121">&quot;--&quot;</span>,
label<span style="color: #666666">=</span><span style="color: #BA2121">&quot;Test </span><span style="color: #BB6688; font-weight: bold">{0}</span><span style="color: #BA2121">&quot;</span><span style="color: #666666">.</span>format(key),
linewidth<span style="color: #666666">=4.0</span>
)
plt<span style="color: #666666">.</span>legend(loc<span style="color: #666666">=</span><span style="color: #BA2121">&quot;best&quot;</span>, fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>xlabel(<span style="color: #BA2121">r&quot;$\lambda$&quot;</span>, fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>ylabel(<span style="color: #BA2121">r&quot;$R^2$&quot;</span>, fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>tick_params(labelsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
From the above figure we can see that LASSO with \( \lambda = 10^{-2} \)
achieves a very good accuracy on the test set. This by far surpasses the
other models for all values of \( \lambda \).
It is quite striking how LASSO breaks the symmetry of the coupling
constant as opposed to ridge and OLS. We get a sparse solution with
\( J_{j, j + 1} = -1 \).
<p>
<p>
@@ -484,7 +475,7 @@ other models for all values of \( \lambda \).
<li><a href="._week38-bs029.html">30</a></li>
<li><a href="._week38-bs030.html">31</a></li>
<li><a href="">...</a></li>
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<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs022.html">&raquo;</a></li>
</ul>
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+132 -91
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs077.html#revisiting-some-of-our-first-linear-regression-encounters" style="font-size: 80%;">Revisiting some of our first Linear Regression Encounters</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs082.html#gradient-descent-example" style="font-size: 80%;">Gradient descent example</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs083.html#and-a-corresponding-example-using-_scikit-learn_" style="font-size: 80%;">And a corresponding example using <b>scikit-learn</b></a></li>
<!-- navigation toc: --> <li><a href="._week38-bs084.html#gradient-descent-and-ridge" style="font-size: 80%;">Gradient descent and Ridge</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs085.html#program-example-for-gradient-descent-with-ridge-regression" style="font-size: 80%;">Program example for gradient descent with Ridge Regression</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs079.html#revisiting-some-of-our-first-linear-regression-encounters" style="font-size: 80%;">Revisiting some of our first Linear Regression Encounters</a></li>
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</ul>
</li>
@@ -407,22 +412,58 @@ MathJax.Hub.Config({
<p>&nbsp;</p><p>&nbsp;</p><p>&nbsp;</p> <!-- add vertical space -->
<a name="part0022"></a>
<!-- !split -->
<!-- !split -->
<h2 id="logistic-regression" class="anchor">Logistic Regression </h2>
<h2 id="performance-as-function-of-the-regularization-parameter" class="anchor">Performance as function of the regularization parameter </h2>
<p>
In linear regression our main interest was centered on learning the
coefficients of a functional fit (say a polynomial) in order to be
able to predict the response of a continuous variable on some unseen
data. The fit to the continuous variable \( y_i \) is based on some
independent variables \( \hat{x}_i \). Linear regression resulted in
analytical expressions for standard ordinary Least Squares or Ridge
regression (in terms of matrices to invert) for several quantities,
ranging from the variance and thereby the confidence intervals of the
parameters \( \hat{\beta} \) to the mean squared error. If we can invert
the product of the design matrices, linear regression gives then a
simple recipe for fitting our data.
We see how the different models perform for a different set of values for \( \lambda \).
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>lambdas <span style="color: #666666">=</span> np<span style="color: #666666">.</span>logspace(<span style="color: #666666">-4</span>, <span style="color: #666666">5</span>, <span style="color: #666666">10</span>)
train_errors <span style="color: #666666">=</span> {
<span style="color: #BA2121">&quot;ols_sk&quot;</span>: np<span style="color: #666666">.</span>zeros(lambdas<span style="color: #666666">.</span>size),
<span style="color: #BA2121">&quot;ridge_sk&quot;</span>: np<span style="color: #666666">.</span>zeros(lambdas<span style="color: #666666">.</span>size),
<span style="color: #BA2121">&quot;lasso_sk&quot;</span>: np<span style="color: #666666">.</span>zeros(lambdas<span style="color: #666666">.</span>size)
}
test_errors <span style="color: #666666">=</span> {
<span style="color: #BA2121">&quot;ols_sk&quot;</span>: np<span style="color: #666666">.</span>zeros(lambdas<span style="color: #666666">.</span>size),
<span style="color: #BA2121">&quot;ridge_sk&quot;</span>: np<span style="color: #666666">.</span>zeros(lambdas<span style="color: #666666">.</span>size),
<span style="color: #BA2121">&quot;lasso_sk&quot;</span>: np<span style="color: #666666">.</span>zeros(lambdas<span style="color: #666666">.</span>size)
}
plot_counter <span style="color: #666666">=</span> <span style="color: #666666">1</span>
fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure(figsize<span style="color: #666666">=</span>(<span style="color: #666666">32</span>, <span style="color: #666666">54</span>))
<span style="color: #008000; font-weight: bold">for</span> i, _lambda <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">enumerate</span>(tqdm<span style="color: #666666">.</span>tqdm(lambdas)):
<span style="color: #008000; font-weight: bold">for</span> key, method <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">zip</span>(
[<span style="color: #BA2121">&quot;ols_sk&quot;</span>, <span style="color: #BA2121">&quot;ridge_sk&quot;</span>, <span style="color: #BA2121">&quot;lasso_sk&quot;</span>],
[skl<span style="color: #666666">.</span>LinearRegression(), skl<span style="color: #666666">.</span>Ridge(alpha<span style="color: #666666">=</span>_lambda), skl<span style="color: #666666">.</span>Lasso(alpha<span style="color: #666666">=</span>_lambda)]
):
method <span style="color: #666666">=</span> method<span style="color: #666666">.</span>fit(X_train, y_train)
train_errors[key][i] <span style="color: #666666">=</span> method<span style="color: #666666">.</span>score(X_train, y_train)
test_errors[key][i] <span style="color: #666666">=</span> method<span style="color: #666666">.</span>score(X_test, y_test)
omega <span style="color: #666666">=</span> method<span style="color: #666666">.</span>coef_<span style="color: #666666">.</span>reshape(L, L)
plt<span style="color: #666666">.</span>subplot(<span style="color: #666666">10</span>, <span style="color: #666666">5</span>, plot_counter)
plt<span style="color: #666666">.</span>imshow(omega, <span style="color: #666666">**</span>cmap_args)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">r&quot;</span><span style="color: #BB6688; font-weight: bold">%s</span><span style="color: #BA2121">, $\lambda = </span><span style="color: #BB6688; font-weight: bold">%.4f</span><span style="color: #BA2121">$&quot;</span> <span style="color: #666666">%</span> (key, _lambda))
plot_counter <span style="color: #666666">+=</span> <span style="color: #666666">1</span>
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
We see that LASSO reaches a good solution for low
values of \( \lambda \), but will "wither" when we increase \( \lambda \) too
much. Ridge is more stable over a larger range of values for
\( \lambda \), but eventually also fades away.
<p>
<p>
@@ -450,7 +491,7 @@ simple recipe for fitting our data.
<li><a href="._week38-bs030.html">31</a></li>
<li><a href="._week38-bs031.html">32</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs023.html">&raquo;</a></li>
</ul>
<!-- ------------------- end of main content --------------- -->
+128 -94
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs010.html#still-thinking" style="font-size: 80%;">Still thinking</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs011.html#linear-regression-code-intercept-handling-first" style="font-size: 80%;">Linear Regression code, Intercept handling first</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs014.html#reformulating-the-problem-to-suit-regression" style="font-size: 80%;">Reformulating the problem to suit regression</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs028.html#simple-example" style="font-size: 80%;">Simple example</a></li>
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</ul>
</li>
@@ -407,27 +412,56 @@ MathJax.Hub.Config({
<p>&nbsp;</p><p>&nbsp;</p><p>&nbsp;</p> <!-- add vertical space -->
<a name="part0023"></a>
<!-- !split -->
<!-- !split -->
<h2 id="classification-problems" class="anchor">Classification problems </h2>
<h2 id="finding-the-optimal-value-of-lambda" class="anchor">Finding the optimal value of \( \lambda \) </h2>
<p>
Classification problems, however, are concerned with outcomes taking
the form of discrete variables (i.e. categories). We may for example,
on the basis of DNA sequencing for a number of patients, like to find
out which mutations are important for a certain disease; or based on
scans of various patients' brains, figure out if there is a tumor or
not; or given a specific physical system, we'd like to identify its
state, say whether it is an ordered or disordered system (typical
situation in solid state physics); or classify the status of a
patient, whether she/he has a stroke or not and many other similar
situations.
To determine which value of \( \lambda \) is best we plot the accuracy of
the models when predicting the training and the testing set. We expect
the accuracy of the training set to be quite good, but if the accuracy
of the testing set is much lower this tells us that we might be
subject to an overfit model. The ideal scenario is an accuracy on the
testing set that is close to the accuracy of the training set.
<p>
The most common situation we encounter when we apply logistic
regression is that of two possible outcomes, normally denoted as a
binary outcome, true or false, positive or negative, success or
failure etc.
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure(figsize<span style="color: #666666">=</span>(<span style="color: #666666">20</span>, <span style="color: #666666">14</span>))
colors <span style="color: #666666">=</span> {
<span style="color: #BA2121">&quot;ols_sk&quot;</span>: <span style="color: #BA2121">&quot;r&quot;</span>,
<span style="color: #BA2121">&quot;ridge_sk&quot;</span>: <span style="color: #BA2121">&quot;y&quot;</span>,
<span style="color: #BA2121">&quot;lasso_sk&quot;</span>: <span style="color: #BA2121">&quot;c&quot;</span>
}
<span style="color: #008000; font-weight: bold">for</span> key <span style="color: #AA22FF; font-weight: bold">in</span> train_errors:
plt<span style="color: #666666">.</span>semilogx(
lambdas,
train_errors[key],
colors[key],
label<span style="color: #666666">=</span><span style="color: #BA2121">&quot;Train </span><span style="color: #BB6688; font-weight: bold">{0}</span><span style="color: #BA2121">&quot;</span><span style="color: #666666">.</span>format(key),
linewidth<span style="color: #666666">=4.0</span>
)
<span style="color: #008000; font-weight: bold">for</span> key <span style="color: #AA22FF; font-weight: bold">in</span> test_errors:
plt<span style="color: #666666">.</span>semilogx(
lambdas,
test_errors[key],
colors[key] <span style="color: #666666">+</span> <span style="color: #BA2121">&quot;--&quot;</span>,
label<span style="color: #666666">=</span><span style="color: #BA2121">&quot;Test </span><span style="color: #BB6688; font-weight: bold">{0}</span><span style="color: #BA2121">&quot;</span><span style="color: #666666">.</span>format(key),
linewidth<span style="color: #666666">=4.0</span>
)
plt<span style="color: #666666">.</span>legend(loc<span style="color: #666666">=</span><span style="color: #BA2121">&quot;best&quot;</span>, fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>xlabel(<span style="color: #BA2121">r&quot;$\lambda$&quot;</span>, fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>ylabel(<span style="color: #BA2121">r&quot;$R^2$&quot;</span>, fontsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>tick_params(labelsize<span style="color: #666666">=18</span>)
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
From the above figure we can see that LASSO with \( \lambda = 10^{-2} \)
achieves a very good accuracy on the test set. This by far surpasses the
other models for all values of \( \lambda \).
<p>
<p>
@@ -455,7 +489,7 @@ failure etc.
<li><a href="._week38-bs031.html">32</a></li>
<li><a href="._week38-bs032.html">33</a></li>
<li><a href="">...</a></li>
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<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs024.html">&raquo;</a></li>
</ul>
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+96 -94
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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<!-- navigation toc: --> <li><a href="._week38-bs085.html#and-a-corresponding-example-using-_scikit-learn_" style="font-size: 80%;">And a corresponding example using <b>scikit-learn</b></a></li>
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</ul>
</li>
@@ -407,25 +412,22 @@ MathJax.Hub.Config({
<p>&nbsp;</p><p>&nbsp;</p><p>&nbsp;</p> <!-- add vertical space -->
<a name="part0024"></a>
<!-- !split -->
<!-- !split -->
<h2 id="optimization-and-deep-learning" class="anchor">Optimization and Deep learning </h2>
<h2 id="logistic-regression" class="anchor">Logistic Regression </h2>
<p>
Logistic regression will also serve as our stepping stone towards
neural network algorithms and supervised deep learning. For logistic
learning, the minimization of the cost function leads to a non-linear
equation in the parameters \( \hat{\beta} \). The optimization of the
problem calls therefore for minimization algorithms. This forms the
bottle neck of all machine learning algorithms, namely how to find
reliable minima of a multi-variable function. This leads us to the
family of gradient descent methods. The latter are the working horses
of basically all modern machine learning algorithms.
<p>
We note also that many of the topics discussed here on logistic
regression are also commonly used in modern supervised Deep Learning
models, as we will see later.
In linear regression our main interest was centered on learning the
coefficients of a functional fit (say a polynomial) in order to be
able to predict the response of a continuous variable on some unseen
data. The fit to the continuous variable \( y_i \) is based on some
independent variables \( \hat{x}_i \). Linear regression resulted in
analytical expressions for standard ordinary Least Squares or Ridge
regression (in terms of matrices to invert) for several quantities,
ranging from the variance and thereby the confidence intervals of the
parameters \( \hat{\beta} \) to the mean squared error. If we can invert
the product of the design matrices, linear regression gives then a
simple recipe for fitting our data.
<p>
<p>
@@ -453,7 +455,7 @@ models, as we will see later.
<li><a href="._week38-bs032.html">33</a></li>
<li><a href="._week38-bs033.html">34</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs025.html">&raquo;</a></li>
</ul>
<!-- ------------------- end of main content --------------- -->
+98 -97
View File
@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
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</ul>
</li>
@@ -409,29 +414,25 @@ MathJax.Hub.Config({
<a name="part0025"></a>
<!-- !split -->
<h2 id="basics" class="anchor">Basics </h2>
<h2 id="classification-problems" class="anchor">Classification problems </h2>
<p>
We consider the case where the dependent variables, also called the
responses or the outcomes, \( y_i \) are discrete and only take values
from \( k=0,\dots,K-1 \) (i.e. \( K \) classes).
Classification problems, however, are concerned with outcomes taking
the form of discrete variables (i.e. categories). We may for example,
on the basis of DNA sequencing for a number of patients, like to find
out which mutations are important for a certain disease; or based on
scans of various patients' brains, figure out if there is a tumor or
not; or given a specific physical system, we'd like to identify its
state, say whether it is an ordered or disordered system (typical
situation in solid state physics); or classify the status of a
patient, whether she/he has a stroke or not and many other similar
situations.
<p>
The goal is to predict the
output classes from the design matrix \( \hat{X}\in\mathbb{R}^{n\times p} \)
made of \( n \) samples, each of which carries \( p \) features or predictors. The
primary goal is to identify the classes to which new unseen samples
belong.
<p>
Let us specialize to the case of two classes only, with outputs
\( y_i=0 \) and \( y_i=1 \). Our outcomes could represent the status of a
credit card user that could default or not on her/his credit card
debt. That is
$$
y_i = \begin{bmatrix} 0 & \mathrm{no}\\ 1 & \mathrm{yes} \end{bmatrix}.
$$
The most common situation we encounter when we apply logistic
regression is that of two possible outcomes, normally denoted as a
binary outcome, true or false, positive or negative, success or
failure etc.
<p>
<p>
@@ -459,7 +460,7 @@ $$
<li><a href="._week38-bs033.html">34</a></li>
<li><a href="._week38-bs034.html">35</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs026.html">&raquo;</a></li>
</ul>
<!-- ------------------- end of main content --------------- -->
+96 -94
View File
@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
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2,
None,
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2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
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</ul>
</li>
@@ -409,26 +414,23 @@ MathJax.Hub.Config({
<a name="part0026"></a>
<!-- !split -->
<h2 id="linear-classifier" class="anchor">Linear classifier </h2>
<h2 id="optimization-and-deep-learning" class="anchor">Optimization and Deep learning </h2>
<p>
Before moving to the logistic model, let us try to use our linear
regression model to classify these two outcomes. We could for example
fit a linear model to the default case if \( y_i > 0.5 \) and the no
default case \( y_i \leq 0.5 \).
Logistic regression will also serve as our stepping stone towards
neural network algorithms and supervised deep learning. For logistic
learning, the minimization of the cost function leads to a non-linear
equation in the parameters \( \hat{\beta} \). The optimization of the
problem calls therefore for minimization algorithms. This forms the
bottle neck of all machine learning algorithms, namely how to find
reliable minima of a multi-variable function. This leads us to the
family of gradient descent methods. The latter are the working horses
of basically all modern machine learning algorithms.
<p>
We would then have our
weighted linear combination, namely
$$
\begin{equation}
\hat{y} = \hat{X}^T\hat{\beta} + \hat{\epsilon},
\tag{13}
\end{equation}
$$
where \( \hat{y} \) is a vector representing the possible outcomes, \( \hat{X} \) is our
\( n\times p \) design matrix and \( \hat{\beta} \) represents our estimators/predictors.
We note also that many of the topics discussed here on logistic
regression are also commonly used in modern supervised Deep Learning
models, as we will see later.
<p>
<p>
@@ -456,7 +458,7 @@ where \( \hat{y} \) is a vector representing the possible outcomes, \( \hat{X} \
<li><a href="._week38-bs034.html">35</a></li>
<li><a href="._week38-bs035.html">36</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
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<!-- ------------------- end of main content --------------- -->
+103 -93
View File
@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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@@ -407,26 +412,31 @@ MathJax.Hub.Config({
<p>&nbsp;</p><p>&nbsp;</p><p>&nbsp;</p> <!-- add vertical space -->
<a name="part0027"></a>
<!-- !split -->
<!-- !split -->
<h2 id="some-selected-properties" class="anchor">Some selected properties </h2>
<h2 id="basics" class="anchor">Basics </h2>
<p>
The main problem with our function is that it takes values on the
entire real axis. In the case of logistic regression, however, the
labels \( y_i \) are discrete variables. A typical example is the credit
card data discussed below here, where we can set the state of
defaulting the debt to \( y_i=1 \) and not to \( y_i=0 \) for one the persons
in the data set (see the full example below).
We consider the case where the dependent variables, also called the
responses or the outcomes, \( y_i \) are discrete and only take values
from \( k=0,\dots,K-1 \) (i.e. \( K \) classes).
<p>
One simple way to get a discrete output is to have sign
functions that map the output of a linear regressor to values \( \{0,1\} \),
\( f(s_i)=sign(s_i)=1 \) if \( s_i\ge 0 \) and 0 if otherwise.
We will encounter this model in our first demonstration of neural networks. Historically it is called the ``perceptron" model in the machine learning
literature. This model is extremely simple. However, in many cases it is more
favorable to use a ``soft" classifier that outputs
the probability of a given category. This leads us to the logistic function.
The goal is to predict the
output classes from the design matrix \( \hat{X}\in\mathbb{R}^{n\times p} \)
made of \( n \) samples, each of which carries \( p \) features or predictors. The
primary goal is to identify the classes to which new unseen samples
belong.
<p>
Let us specialize to the case of two classes only, with outputs
\( y_i=0 \) and \( y_i=1 \). Our outcomes could represent the status of a
credit card user that could default or not on her/his credit card
debt. That is
$$
y_i = \begin{bmatrix} 0 & \mathrm{no}\\ 1 & \mathrm{yes} \end{bmatrix}.
$$
<p>
<p>
@@ -454,7 +464,7 @@ the probability of a given category. This leads us to the logistic function.
<li><a href="._week38-bs035.html">36</a></li>
<li><a href="._week38-bs036.html">37</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs028.html">&raquo;</a></li>
</ul>
<!-- ------------------- end of main content --------------- -->
+98 -135
View File
@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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</li>
@@ -409,69 +414,27 @@ MathJax.Hub.Config({
<a name="part0028"></a>
<!-- !split -->
<h2 id="simple-example" class="anchor">Simple example </h2>
<h2 id="linear-classifier" class="anchor">Linear classifier </h2>
<p>
The following example on data for coronary heart disease (CHD) as function of age may serve as an illustration. In the code here we read and plot whether a person has had CHD (output = 1) or not (output = 0). This ouput is plotted the person's against age. Clearly, the figure shows that attempting to make a standard linear regression fit may not be very meaningful.
Before moving to the logistic model, let us try to use our linear
regression model to classify these two outcomes. We could for example
fit a linear model to the default case if \( y_i > 0.5 \) and the no
default case \( y_i \leq 0.5 \).
<p>
We would then have our
weighted linear combination, namely
$$
\begin{equation}
\hat{y} = \hat{X}^T\hat{\beta} + \hat{\epsilon},
\tag{13}
\end{equation}
$$
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #408080; font-style: italic"># Common imports</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">os</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">np</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">pandas</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">pd</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">matplotlib.pyplot</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">plt</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.linear_model</span> <span style="color: #008000; font-weight: bold">import</span> LinearRegression, Ridge, Lasso
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.model_selection</span> <span style="color: #008000; font-weight: bold">import</span> train_test_split
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.utils</span> <span style="color: #008000; font-weight: bold">import</span> resample
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.metrics</span> <span style="color: #008000; font-weight: bold">import</span> mean_squared_error
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">IPython.display</span> <span style="color: #008000; font-weight: bold">import</span> display
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">pylab</span> <span style="color: #008000; font-weight: bold">import</span> plt, mpl
plt<span style="color: #666666">.</span>style<span style="color: #666666">.</span>use(<span style="color: #BA2121">&#39;seaborn&#39;</span>)
mpl<span style="color: #666666">.</span>rcParams[<span style="color: #BA2121">&#39;font.family&#39;</span>] <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;serif&#39;</span>
where \( \hat{y} \) is a vector representing the possible outcomes, \( \hat{X} \) is our
\( n\times p \) design matrix and \( \hat{\beta} \) represents our estimators/predictors.
<span style="color: #408080; font-style: italic"># Where to save the figures and data files</span>
PROJECT_ROOT_DIR <span style="color: #666666">=</span> <span style="color: #BA2121">&quot;Results&quot;</span>
FIGURE_ID <span style="color: #666666">=</span> <span style="color: #BA2121">&quot;Results/FigureFiles&quot;</span>
DATA_ID <span style="color: #666666">=</span> <span style="color: #BA2121">&quot;DataFiles/&quot;</span>
<span style="color: #008000; font-weight: bold">if</span> <span style="color: #AA22FF; font-weight: bold">not</span> os<span style="color: #666666">.</span>path<span style="color: #666666">.</span>exists(PROJECT_ROOT_DIR):
os<span style="color: #666666">.</span>mkdir(PROJECT_ROOT_DIR)
<span style="color: #008000; font-weight: bold">if</span> <span style="color: #AA22FF; font-weight: bold">not</span> os<span style="color: #666666">.</span>path<span style="color: #666666">.</span>exists(FIGURE_ID):
os<span style="color: #666666">.</span>makedirs(FIGURE_ID)
<span style="color: #008000; font-weight: bold">if</span> <span style="color: #AA22FF; font-weight: bold">not</span> os<span style="color: #666666">.</span>path<span style="color: #666666">.</span>exists(DATA_ID):
os<span style="color: #666666">.</span>makedirs(DATA_ID)
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">image_path</span>(fig_id):
<span style="color: #008000; font-weight: bold">return</span> os<span style="color: #666666">.</span>path<span style="color: #666666">.</span>join(FIGURE_ID, fig_id)
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">data_path</span>(dat_id):
<span style="color: #008000; font-weight: bold">return</span> os<span style="color: #666666">.</span>path<span style="color: #666666">.</span>join(DATA_ID, dat_id)
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">save_fig</span>(fig_id):
plt<span style="color: #666666">.</span>savefig(image_path(fig_id) <span style="color: #666666">+</span> <span style="color: #BA2121">&quot;.png&quot;</span>, <span style="color: #008000">format</span><span style="color: #666666">=</span><span style="color: #BA2121">&#39;png&#39;</span>)
infile <span style="color: #666666">=</span> <span style="color: #008000">open</span>(data_path(<span style="color: #BA2121">&quot;chddata.csv&quot;</span>),<span style="color: #BA2121">&#39;r&#39;</span>)
<span style="color: #408080; font-style: italic"># Read the chd data as csv file and organize the data into arrays with age group, age, and chd</span>
chd <span style="color: #666666">=</span> pd<span style="color: #666666">.</span>read_csv(infile, names<span style="color: #666666">=</span>(<span style="color: #BA2121">&#39;ID&#39;</span>, <span style="color: #BA2121">&#39;Age&#39;</span>, <span style="color: #BA2121">&#39;Agegroup&#39;</span>, <span style="color: #BA2121">&#39;CHD&#39;</span>))
chd<span style="color: #666666">.</span>columns <span style="color: #666666">=</span> [<span style="color: #BA2121">&#39;ID&#39;</span>, <span style="color: #BA2121">&#39;Age&#39;</span>, <span style="color: #BA2121">&#39;Agegroup&#39;</span>, <span style="color: #BA2121">&#39;CHD&#39;</span>]
output <span style="color: #666666">=</span> chd[<span style="color: #BA2121">&#39;CHD&#39;</span>]
age <span style="color: #666666">=</span> chd[<span style="color: #BA2121">&#39;Age&#39;</span>]
agegroup <span style="color: #666666">=</span> chd[<span style="color: #BA2121">&#39;Agegroup&#39;</span>]
numberID <span style="color: #666666">=</span> chd[<span style="color: #BA2121">&#39;ID&#39;</span>]
display(chd)
plt<span style="color: #666666">.</span>scatter(age, output, marker<span style="color: #666666">=</span><span style="color: #BA2121">&#39;o&#39;</span>)
plt<span style="color: #666666">.</span>axis([<span style="color: #666666">18</span>,<span style="color: #666666">70.0</span>,<span style="color: #666666">-0.1</span>, <span style="color: #666666">1.2</span>])
plt<span style="color: #666666">.</span>xlabel(<span style="color: #BA2121">r&#39;Age&#39;</span>)
plt<span style="color: #666666">.</span>ylabel(<span style="color: #BA2121">r&#39;CHD&#39;</span>)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">r&#39;Age distribution and Coronary heart disease&#39;</span>)
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
<p>
<!-- navigation buttons at the bottom of the page -->
@@ -498,7 +461,7 @@ plt<span style="color: #666666">.</span>show()
<li><a href="._week38-bs036.html">37</a></li>
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+97 -109
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
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</ul>
</li>
@@ -409,41 +414,24 @@ MathJax.Hub.Config({
<a name="part0029"></a>
<!-- !split -->
<h2 id="plotting-the-mean-value-for-each-group" class="anchor">Plotting the mean value for each group </h2>
<h2 id="some-selected-properties" class="anchor">Some selected properties </h2>
<p>
What we could attempt however is to plot the mean value for each group.
The main problem with our function is that it takes values on the
entire real axis. In the case of logistic regression, however, the
labels \( y_i \) are discrete variables. A typical example is the credit
card data discussed below here, where we can set the state of
defaulting the debt to \( y_i=1 \) and not to \( y_i=0 \) for one the persons
in the data set (see the full example below).
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>agegroupmean <span style="color: #666666">=</span> np<span style="color: #666666">.</span>array([<span style="color: #666666">0.1</span>, <span style="color: #666666">0.133</span>, <span style="color: #666666">0.250</span>, <span style="color: #666666">0.333</span>, <span style="color: #666666">0.462</span>, <span style="color: #666666">0.625</span>, <span style="color: #666666">0.765</span>, <span style="color: #666666">0.800</span>])
group <span style="color: #666666">=</span> np<span style="color: #666666">.</span>array([<span style="color: #666666">1</span>, <span style="color: #666666">2</span>, <span style="color: #666666">3</span>, <span style="color: #666666">4</span>, <span style="color: #666666">5</span>, <span style="color: #666666">6</span>, <span style="color: #666666">7</span>, <span style="color: #666666">8</span>])
plt<span style="color: #666666">.</span>plot(group, agegroupmean, <span style="color: #BA2121">&quot;r-&quot;</span>)
plt<span style="color: #666666">.</span>axis([<span style="color: #666666">0</span>,<span style="color: #666666">9</span>,<span style="color: #666666">0</span>, <span style="color: #666666">1.0</span>])
plt<span style="color: #666666">.</span>xlabel(<span style="color: #BA2121">r&#39;Age group&#39;</span>)
plt<span style="color: #666666">.</span>ylabel(<span style="color: #BA2121">r&#39;CHD mean values&#39;</span>)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">r&#39;Mean values for each age group&#39;</span>)
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
We are now trying to find a function \( f(y\vert x) \), that is a function which gives us an expected value for the output \( y \) with a given input \( x \).
In standard linear regression with a linear dependence on \( x \), we would write this in terms of our model
$$
f(y_i\vert x_i)=\beta_0+\beta_1 x_i.
$$
<p>
This expression implies however that \( f(y_i\vert x_i) \) could take any
value from minus infinity to plus infinity. If we however let
\( f(y\vert y) \) be represented by the mean value, the above example
shows us that we can constrain the function to take values between
zero and one, that is we have \( 0 \le f(y_i\vert x_i) \le 1 \). Looking
at our last curve we see also that it has an S-shaped form. This leads
us to a very popular model for the function \( f \), namely the so-called
Sigmoid function or logistic model. We will consider this function as
representing the probability for finding a value of \( y_i \) with a given
\( x_i \).
One simple way to get a discrete output is to have sign
functions that map the output of a linear regressor to values \( \{0,1\} \),
\( f(s_i)=sign(s_i)=1 \) if \( s_i\ge 0 \) and 0 if otherwise.
We will encounter this model in our first demonstration of neural networks. Historically it is called the ``perceptron" model in the machine learning
literature. This model is extremely simple. However, in many cases it is more
favorable to use a ``soft" classifier that outputs
the probability of a given category. This leads us to the logistic function.
<p>
<p>
@@ -471,7 +459,7 @@ representing the probability for finding a value of \( y_i \) with a given
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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@@ -409,26 +414,69 @@ MathJax.Hub.Config({
<a name="part0030"></a>
<!-- !split -->
<h2 id="the-logistic-function" class="anchor">The logistic function </h2>
<h2 id="simple-example" class="anchor">Simple example </h2>
<p>
Another widely studied model, is the so-called
perceptron model, which is an example of a &quot;hard classification&quot; model. We
will encounter this model when we discuss neural networks as
well. Each datapoint is deterministically assigned to a category (i.e
\( y_i=0 \) or \( y_i=1 \)). In many cases, and the coronary heart disease data forms one of many such examples, it is favorable to have a &quot;soft&quot;
classifier that outputs the probability of a given category rather
than a single value. For example, given \( x_i \), the classifier
outputs the probability of being in a category \( k \). Logistic regression
is the most common example of a so-called soft classifier. In logistic
regression, the probability that a data point \( x_i \)
belongs to a category \( y_i=\{0,1\} \) is given by the so-called logit function (or Sigmoid) which is meant to represent the likelihood for a given event,
$$
p(t) = \frac{1}{1+\mathrm \exp{-t}}=\frac{\exp{t}}{1+\mathrm \exp{t}}.
$$
The following example on data for coronary heart disease (CHD) as function of age may serve as an illustration. In the code here we read and plot whether a person has had CHD (output = 1) or not (output = 0). This ouput is plotted the person's against age. Clearly, the figure shows that attempting to make a standard linear regression fit may not be very meaningful.
Note that \( 1-p(t)= p(-t) \).
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #408080; font-style: italic"># Common imports</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">os</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">np</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">pandas</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">pd</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">matplotlib.pyplot</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">plt</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.linear_model</span> <span style="color: #008000; font-weight: bold">import</span> LinearRegression, Ridge, Lasso
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.model_selection</span> <span style="color: #008000; font-weight: bold">import</span> train_test_split
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.utils</span> <span style="color: #008000; font-weight: bold">import</span> resample
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.metrics</span> <span style="color: #008000; font-weight: bold">import</span> mean_squared_error
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">IPython.display</span> <span style="color: #008000; font-weight: bold">import</span> display
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">pylab</span> <span style="color: #008000; font-weight: bold">import</span> plt, mpl
plt<span style="color: #666666">.</span>style<span style="color: #666666">.</span>use(<span style="color: #BA2121">&#39;seaborn&#39;</span>)
mpl<span style="color: #666666">.</span>rcParams[<span style="color: #BA2121">&#39;font.family&#39;</span>] <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;serif&#39;</span>
<span style="color: #408080; font-style: italic"># Where to save the figures and data files</span>
PROJECT_ROOT_DIR <span style="color: #666666">=</span> <span style="color: #BA2121">&quot;Results&quot;</span>
FIGURE_ID <span style="color: #666666">=</span> <span style="color: #BA2121">&quot;Results/FigureFiles&quot;</span>
DATA_ID <span style="color: #666666">=</span> <span style="color: #BA2121">&quot;DataFiles/&quot;</span>
<span style="color: #008000; font-weight: bold">if</span> <span style="color: #AA22FF; font-weight: bold">not</span> os<span style="color: #666666">.</span>path<span style="color: #666666">.</span>exists(PROJECT_ROOT_DIR):
os<span style="color: #666666">.</span>mkdir(PROJECT_ROOT_DIR)
<span style="color: #008000; font-weight: bold">if</span> <span style="color: #AA22FF; font-weight: bold">not</span> os<span style="color: #666666">.</span>path<span style="color: #666666">.</span>exists(FIGURE_ID):
os<span style="color: #666666">.</span>makedirs(FIGURE_ID)
<span style="color: #008000; font-weight: bold">if</span> <span style="color: #AA22FF; font-weight: bold">not</span> os<span style="color: #666666">.</span>path<span style="color: #666666">.</span>exists(DATA_ID):
os<span style="color: #666666">.</span>makedirs(DATA_ID)
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">image_path</span>(fig_id):
<span style="color: #008000; font-weight: bold">return</span> os<span style="color: #666666">.</span>path<span style="color: #666666">.</span>join(FIGURE_ID, fig_id)
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">data_path</span>(dat_id):
<span style="color: #008000; font-weight: bold">return</span> os<span style="color: #666666">.</span>path<span style="color: #666666">.</span>join(DATA_ID, dat_id)
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">save_fig</span>(fig_id):
plt<span style="color: #666666">.</span>savefig(image_path(fig_id) <span style="color: #666666">+</span> <span style="color: #BA2121">&quot;.png&quot;</span>, <span style="color: #008000">format</span><span style="color: #666666">=</span><span style="color: #BA2121">&#39;png&#39;</span>)
infile <span style="color: #666666">=</span> <span style="color: #008000">open</span>(data_path(<span style="color: #BA2121">&quot;chddata.csv&quot;</span>),<span style="color: #BA2121">&#39;r&#39;</span>)
<span style="color: #408080; font-style: italic"># Read the chd data as csv file and organize the data into arrays with age group, age, and chd</span>
chd <span style="color: #666666">=</span> pd<span style="color: #666666">.</span>read_csv(infile, names<span style="color: #666666">=</span>(<span style="color: #BA2121">&#39;ID&#39;</span>, <span style="color: #BA2121">&#39;Age&#39;</span>, <span style="color: #BA2121">&#39;Agegroup&#39;</span>, <span style="color: #BA2121">&#39;CHD&#39;</span>))
chd<span style="color: #666666">.</span>columns <span style="color: #666666">=</span> [<span style="color: #BA2121">&#39;ID&#39;</span>, <span style="color: #BA2121">&#39;Age&#39;</span>, <span style="color: #BA2121">&#39;Agegroup&#39;</span>, <span style="color: #BA2121">&#39;CHD&#39;</span>]
output <span style="color: #666666">=</span> chd[<span style="color: #BA2121">&#39;CHD&#39;</span>]
age <span style="color: #666666">=</span> chd[<span style="color: #BA2121">&#39;Age&#39;</span>]
agegroup <span style="color: #666666">=</span> chd[<span style="color: #BA2121">&#39;Agegroup&#39;</span>]
numberID <span style="color: #666666">=</span> chd[<span style="color: #BA2121">&#39;ID&#39;</span>]
display(chd)
plt<span style="color: #666666">.</span>scatter(age, output, marker<span style="color: #666666">=</span><span style="color: #BA2121">&#39;o&#39;</span>)
plt<span style="color: #666666">.</span>axis([<span style="color: #666666">18</span>,<span style="color: #666666">70.0</span>,<span style="color: #666666">-0.1</span>, <span style="color: #666666">1.2</span>])
plt<span style="color: #666666">.</span>xlabel(<span style="color: #BA2121">r&#39;Age&#39;</span>)
plt<span style="color: #666666">.</span>ylabel(<span style="color: #BA2121">r&#39;CHD&#39;</span>)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">r&#39;Age distribution and Coronary heart disease&#39;</span>)
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
<p>
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@@ -455,7 +503,7 @@ Note that \( 1-p(t)= p(-t) \).
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2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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@@ -409,69 +414,42 @@ MathJax.Hub.Config({
<a name="part0031"></a>
<!-- !split -->
<h2 id="examples-of-likelihood-functions-used-in-logistic-regression-and-nueral-networks" class="anchor">Examples of likelihood functions used in logistic regression and nueral networks </h2>
<h2 id="plotting-the-mean-value-for-each-group" class="anchor">Plotting the mean value for each group </h2>
<p>
The following code plots the logistic function, the step function and other functions we will encounter from here and on.
What we could attempt however is to plot the mean value for each group.
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #BA2121; font-style: italic">&quot;&quot;&quot;The sigmoid function (or the logistic curve) is a</span>
<span style="color: #BA2121; font-style: italic">function that takes any real number, z, and outputs a number (0,1).</span>
<span style="color: #BA2121; font-style: italic">It is useful in neural networks for assigning weights on a relative scale.</span>
<span style="color: #BA2121; font-style: italic">The value z is the weighted sum of parameters involved in the learning algorithm.&quot;&quot;&quot;</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">matplotlib.pyplot</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">plt</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">math</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">mt</span>
z <span style="color: #666666">=</span> numpy<span style="color: #666666">.</span>arange(<span style="color: #666666">-5</span>, <span style="color: #666666">5</span>, <span style="color: #666666">.1</span>)
sigma_fn <span style="color: #666666">=</span> numpy<span style="color: #666666">.</span>vectorize(<span style="color: #008000; font-weight: bold">lambda</span> z: <span style="color: #666666">1/</span>(<span style="color: #666666">1+</span>numpy<span style="color: #666666">.</span>exp(<span style="color: #666666">-</span>z)))
sigma <span style="color: #666666">=</span> sigma_fn(z)
fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure()
ax <span style="color: #666666">=</span> fig<span style="color: #666666">.</span>add_subplot(<span style="color: #666666">111</span>)
ax<span style="color: #666666">.</span>plot(z, sigma)
ax<span style="color: #666666">.</span>set_ylim([<span style="color: #666666">-0.1</span>, <span style="color: #666666">1.1</span>])
ax<span style="color: #666666">.</span>set_xlim([<span style="color: #666666">-5</span>,<span style="color: #666666">5</span>])
ax<span style="color: #666666">.</span>grid(<span style="color: #008000; font-weight: bold">True</span>)
ax<span style="color: #666666">.</span>set_xlabel(<span style="color: #BA2121">&#39;z&#39;</span>)
ax<span style="color: #666666">.</span>set_title(<span style="color: #BA2121">&#39;sigmoid function&#39;</span>)
plt<span style="color: #666666">.</span>show()
<span style="color: #BA2121; font-style: italic">&quot;&quot;&quot;Step Function&quot;&quot;&quot;</span>
z <span style="color: #666666">=</span> numpy<span style="color: #666666">.</span>arange(<span style="color: #666666">-5</span>, <span style="color: #666666">5</span>, <span style="color: #666666">.02</span>)
step_fn <span style="color: #666666">=</span> numpy<span style="color: #666666">.</span>vectorize(<span style="color: #008000; font-weight: bold">lambda</span> z: <span style="color: #666666">1.0</span> <span style="color: #008000; font-weight: bold">if</span> z <span style="color: #666666">&gt;=</span> <span style="color: #666666">0.0</span> <span style="color: #008000; font-weight: bold">else</span> <span style="color: #666666">0.0</span>)
step <span style="color: #666666">=</span> step_fn(z)
fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure()
ax <span style="color: #666666">=</span> fig<span style="color: #666666">.</span>add_subplot(<span style="color: #666666">111</span>)
ax<span style="color: #666666">.</span>plot(z, step)
ax<span style="color: #666666">.</span>set_ylim([<span style="color: #666666">-0.5</span>, <span style="color: #666666">1.5</span>])
ax<span style="color: #666666">.</span>set_xlim([<span style="color: #666666">-5</span>,<span style="color: #666666">5</span>])
ax<span style="color: #666666">.</span>grid(<span style="color: #008000; font-weight: bold">True</span>)
ax<span style="color: #666666">.</span>set_xlabel(<span style="color: #BA2121">&#39;z&#39;</span>)
ax<span style="color: #666666">.</span>set_title(<span style="color: #BA2121">&#39;step function&#39;</span>)
plt<span style="color: #666666">.</span>show()
<span style="color: #BA2121; font-style: italic">&quot;&quot;&quot;tanh Function&quot;&quot;&quot;</span>
z <span style="color: #666666">=</span> numpy<span style="color: #666666">.</span>arange(<span style="color: #666666">-2*</span>mt<span style="color: #666666">.</span>pi, <span style="color: #666666">2*</span>mt<span style="color: #666666">.</span>pi, <span style="color: #666666">0.1</span>)
t <span style="color: #666666">=</span> numpy<span style="color: #666666">.</span>tanh(z)
fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure()
ax <span style="color: #666666">=</span> fig<span style="color: #666666">.</span>add_subplot(<span style="color: #666666">111</span>)
ax<span style="color: #666666">.</span>plot(z, t)
ax<span style="color: #666666">.</span>set_ylim([<span style="color: #666666">-1.0</span>, <span style="color: #666666">1.0</span>])
ax<span style="color: #666666">.</span>set_xlim([<span style="color: #666666">-2*</span>mt<span style="color: #666666">.</span>pi,<span style="color: #666666">2*</span>mt<span style="color: #666666">.</span>pi])
ax<span style="color: #666666">.</span>grid(<span style="color: #008000; font-weight: bold">True</span>)
ax<span style="color: #666666">.</span>set_xlabel(<span style="color: #BA2121">&#39;z&#39;</span>)
ax<span style="color: #666666">.</span>set_title(<span style="color: #BA2121">&#39;tanh function&#39;</span>)
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>agegroupmean <span style="color: #666666">=</span> np<span style="color: #666666">.</span>array([<span style="color: #666666">0.1</span>, <span style="color: #666666">0.133</span>, <span style="color: #666666">0.250</span>, <span style="color: #666666">0.333</span>, <span style="color: #666666">0.462</span>, <span style="color: #666666">0.625</span>, <span style="color: #666666">0.765</span>, <span style="color: #666666">0.800</span>])
group <span style="color: #666666">=</span> np<span style="color: #666666">.</span>array([<span style="color: #666666">1</span>, <span style="color: #666666">2</span>, <span style="color: #666666">3</span>, <span style="color: #666666">4</span>, <span style="color: #666666">5</span>, <span style="color: #666666">6</span>, <span style="color: #666666">7</span>, <span style="color: #666666">8</span>])
plt<span style="color: #666666">.</span>plot(group, agegroupmean, <span style="color: #BA2121">&quot;r-&quot;</span>)
plt<span style="color: #666666">.</span>axis([<span style="color: #666666">0</span>,<span style="color: #666666">9</span>,<span style="color: #666666">0</span>, <span style="color: #666666">1.0</span>])
plt<span style="color: #666666">.</span>xlabel(<span style="color: #BA2121">r&#39;Age group&#39;</span>)
plt<span style="color: #666666">.</span>ylabel(<span style="color: #BA2121">r&#39;CHD mean values&#39;</span>)
plt<span style="color: #666666">.</span>title(<span style="color: #BA2121">r&#39;Mean values for each age group&#39;</span>)
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
We are now trying to find a function \( f(y\vert x) \), that is a function which gives us an expected value for the output \( y \) with a given input \( x \).
In standard linear regression with a linear dependence on \( x \), we would write this in terms of our model
$$
f(y_i\vert x_i)=\beta_0+\beta_1 x_i.
$$
<p>
This expression implies however that \( f(y_i\vert x_i) \) could take any
value from minus infinity to plus infinity. If we however let
\( f(y\vert y) \) be represented by the mean value, the above example
shows us that we can constrain the function to take values between
zero and one, that is we have \( 0 \le f(y_i\vert x_i) \le 1 \). Looking
at our last curve we see also that it has an S-shaped form. This leads
us to a very popular model for the function \( f \), namely the so-called
Sigmoid function or logistic model. We will consider this function as
representing the probability for finding a value of \( y_i \) with a given
\( x_i \).
<p>
<p>
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@@ -498,7 +476,7 @@ plt<span style="color: #666666">.</span>show()
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
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('What does centering mean mathematically?',
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None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
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('Taking out the mean', 2, None, 'taking-out-the-mean'),
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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</ul>
</li>
@@ -409,24 +414,25 @@ MathJax.Hub.Config({
<a name="part0032"></a>
<!-- !split -->
<h2 id="two-parameters" class="anchor">Two parameters </h2>
<h2 id="the-logistic-function" class="anchor">The logistic function </h2>
<p>
We assume now that we have two classes with \( y_i \) either \( 0 \) or \( 1 \). Furthermore we assume also that we have only two parameters \( \beta \) in our fitting of the Sigmoid function, that is we define probabilities
Another widely studied model, is the so-called
perceptron model, which is an example of a &quot;hard classification&quot; model. We
will encounter this model when we discuss neural networks as
well. Each datapoint is deterministically assigned to a category (i.e
\( y_i=0 \) or \( y_i=1 \)). In many cases, and the coronary heart disease data forms one of many such examples, it is favorable to have a &quot;soft&quot;
classifier that outputs the probability of a given category rather
than a single value. For example, given \( x_i \), the classifier
outputs the probability of being in a category \( k \). Logistic regression
is the most common example of a so-called soft classifier. In logistic
regression, the probability that a data point \( x_i \)
belongs to a category \( y_i=\{0,1\} \) is given by the so-called logit function (or Sigmoid) which is meant to represent the likelihood for a given event,
$$
\begin{align*}
p(y_i=1|x_i,\hat{\beta}) &= \frac{\exp{(\beta_0+\beta_1x_i)}}{1+\exp{(\beta_0+\beta_1x_i)}},\nonumber\\
p(y_i=0|x_i,\hat{\beta}) &= 1 - p(y_i=1|x_i,\hat{\beta}),
\end{align*}
p(t) = \frac{1}{1+\mathrm \exp{-t}}=\frac{\exp{t}}{1+\mathrm \exp{t}}.
$$
where \( \hat{\beta} \) are the weights we wish to extract from data, in our case \( \beta_0 \) and \( \beta_1 \).
<p>
Note that we used
$$
p(y_i=0\vert x_i, \hat{\beta}) = 1-p(y_i=1\vert x_i, \hat{\beta}).
$$
Note that \( 1-p(t)= p(-t) \).
<p>
<p>
@@ -454,7 +460,7 @@ $$
<li><a href="._week38-bs040.html">41</a></li>
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@@ -407,28 +412,71 @@ MathJax.Hub.Config({
<p>&nbsp;</p><p>&nbsp;</p><p>&nbsp;</p> <!-- add vertical space -->
<a name="part0033"></a>
<!-- !split -->
<!-- !split -->
<h2 id="maximum-likelihood" class="anchor">Maximum likelihood </h2>
<h2 id="examples-of-likelihood-functions-used-in-logistic-regression-and-nueral-networks" class="anchor">Examples of likelihood functions used in logistic regression and nueral networks </h2>
<p>
In order to define the total likelihood for all possible outcomes from a
dataset \( \mathcal{D}=\{(y_i,x_i)\} \), with the binary labels
\( y_i\in\{0,1\} \) and where the data points are drawn independently, we use the so-called <a href="https://en.wikipedia.org/wiki/Maximum_likelihood_estimation" target="_self">Maximum Likelihood Estimation</a> (MLE) principle.
We aim thus at maximizing
the probability of seeing the observed data. We can then approximate the
likelihood in terms of the product of the individual probabilities of a specific outcome \( y_i \), that is
$$
\begin{align*}
P(\mathcal{D}|\hat{\beta})& = \prod_{i=1}^n \left[p(y_i=1|x_i,\hat{\beta})\right]^{y_i}\left[1-p(y_i=1|x_i,\hat{\beta}))\right]^{1-y_i}\nonumber \\
\end{align*}
$$
The following code plots the logistic function, the step function and other functions we will encounter from here and on.
from which we obtain the log-likelihood and our <b>cost/loss</b> function
$$
\mathcal{C}(\hat{\beta}) = \sum_{i=1}^n \left( y_i\log{p(y_i=1|x_i,\hat{\beta})} + (1-y_i)\log\left[1-p(y_i=1|x_i,\hat{\beta}))\right]\right).
$$
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #BA2121; font-style: italic">&quot;&quot;&quot;The sigmoid function (or the logistic curve) is a</span>
<span style="color: #BA2121; font-style: italic">function that takes any real number, z, and outputs a number (0,1).</span>
<span style="color: #BA2121; font-style: italic">It is useful in neural networks for assigning weights on a relative scale.</span>
<span style="color: #BA2121; font-style: italic">The value z is the weighted sum of parameters involved in the learning algorithm.&quot;&quot;&quot;</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">matplotlib.pyplot</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">plt</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">math</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">mt</span>
z <span style="color: #666666">=</span> numpy<span style="color: #666666">.</span>arange(<span style="color: #666666">-5</span>, <span style="color: #666666">5</span>, <span style="color: #666666">.1</span>)
sigma_fn <span style="color: #666666">=</span> numpy<span style="color: #666666">.</span>vectorize(<span style="color: #008000; font-weight: bold">lambda</span> z: <span style="color: #666666">1/</span>(<span style="color: #666666">1+</span>numpy<span style="color: #666666">.</span>exp(<span style="color: #666666">-</span>z)))
sigma <span style="color: #666666">=</span> sigma_fn(z)
fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure()
ax <span style="color: #666666">=</span> fig<span style="color: #666666">.</span>add_subplot(<span style="color: #666666">111</span>)
ax<span style="color: #666666">.</span>plot(z, sigma)
ax<span style="color: #666666">.</span>set_ylim([<span style="color: #666666">-0.1</span>, <span style="color: #666666">1.1</span>])
ax<span style="color: #666666">.</span>set_xlim([<span style="color: #666666">-5</span>,<span style="color: #666666">5</span>])
ax<span style="color: #666666">.</span>grid(<span style="color: #008000; font-weight: bold">True</span>)
ax<span style="color: #666666">.</span>set_xlabel(<span style="color: #BA2121">&#39;z&#39;</span>)
ax<span style="color: #666666">.</span>set_title(<span style="color: #BA2121">&#39;sigmoid function&#39;</span>)
plt<span style="color: #666666">.</span>show()
<span style="color: #BA2121; font-style: italic">&quot;&quot;&quot;Step Function&quot;&quot;&quot;</span>
z <span style="color: #666666">=</span> numpy<span style="color: #666666">.</span>arange(<span style="color: #666666">-5</span>, <span style="color: #666666">5</span>, <span style="color: #666666">.02</span>)
step_fn <span style="color: #666666">=</span> numpy<span style="color: #666666">.</span>vectorize(<span style="color: #008000; font-weight: bold">lambda</span> z: <span style="color: #666666">1.0</span> <span style="color: #008000; font-weight: bold">if</span> z <span style="color: #666666">&gt;=</span> <span style="color: #666666">0.0</span> <span style="color: #008000; font-weight: bold">else</span> <span style="color: #666666">0.0</span>)
step <span style="color: #666666">=</span> step_fn(z)
fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure()
ax <span style="color: #666666">=</span> fig<span style="color: #666666">.</span>add_subplot(<span style="color: #666666">111</span>)
ax<span style="color: #666666">.</span>plot(z, step)
ax<span style="color: #666666">.</span>set_ylim([<span style="color: #666666">-0.5</span>, <span style="color: #666666">1.5</span>])
ax<span style="color: #666666">.</span>set_xlim([<span style="color: #666666">-5</span>,<span style="color: #666666">5</span>])
ax<span style="color: #666666">.</span>grid(<span style="color: #008000; font-weight: bold">True</span>)
ax<span style="color: #666666">.</span>set_xlabel(<span style="color: #BA2121">&#39;z&#39;</span>)
ax<span style="color: #666666">.</span>set_title(<span style="color: #BA2121">&#39;step function&#39;</span>)
plt<span style="color: #666666">.</span>show()
<span style="color: #BA2121; font-style: italic">&quot;&quot;&quot;tanh Function&quot;&quot;&quot;</span>
z <span style="color: #666666">=</span> numpy<span style="color: #666666">.</span>arange(<span style="color: #666666">-2*</span>mt<span style="color: #666666">.</span>pi, <span style="color: #666666">2*</span>mt<span style="color: #666666">.</span>pi, <span style="color: #666666">0.1</span>)
t <span style="color: #666666">=</span> numpy<span style="color: #666666">.</span>tanh(z)
fig <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>figure()
ax <span style="color: #666666">=</span> fig<span style="color: #666666">.</span>add_subplot(<span style="color: #666666">111</span>)
ax<span style="color: #666666">.</span>plot(z, t)
ax<span style="color: #666666">.</span>set_ylim([<span style="color: #666666">-1.0</span>, <span style="color: #666666">1.0</span>])
ax<span style="color: #666666">.</span>set_xlim([<span style="color: #666666">-2*</span>mt<span style="color: #666666">.</span>pi,<span style="color: #666666">2*</span>mt<span style="color: #666666">.</span>pi])
ax<span style="color: #666666">.</span>grid(<span style="color: #008000; font-weight: bold">True</span>)
ax<span style="color: #666666">.</span>set_xlabel(<span style="color: #BA2121">&#39;z&#39;</span>)
ax<span style="color: #666666">.</span>set_title(<span style="color: #BA2121">&#39;tanh function&#39;</span>)
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
<p>
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2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
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'what-does-centering-mean-mathematically'),
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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@@ -409,24 +414,25 @@ MathJax.Hub.Config({
<a name="part0034"></a>
<!-- !split -->
<h2 id="the-cost-function-rewritten" class="anchor">The cost function rewritten </h2>
<h2 id="two-parameters" class="anchor">Two parameters </h2>
<p>
Reordering the logarithms, we can rewrite the <b>cost/loss</b> function as
We assume now that we have two classes with \( y_i \) either \( 0 \) or \( 1 \). Furthermore we assume also that we have only two parameters \( \beta \) in our fitting of the Sigmoid function, that is we define probabilities
$$
\mathcal{C}(\hat{\beta}) = \sum_{i=1}^n \left(y_i(\beta_0+\beta_1x_i) -\log{(1+\exp{(\beta_0+\beta_1x_i)})}\right).
\begin{align*}
p(y_i=1|x_i,\hat{\beta}) &= \frac{\exp{(\beta_0+\beta_1x_i)}}{1+\exp{(\beta_0+\beta_1x_i)}},\nonumber\\
p(y_i=0|x_i,\hat{\beta}) &= 1 - p(y_i=1|x_i,\hat{\beta}),
\end{align*}
$$
where \( \hat{\beta} \) are the weights we wish to extract from data, in our case \( \beta_0 \) and \( \beta_1 \).
<p>
The maximum likelihood estimator is defined as the set of parameters that maximize the log-likelihood where we maximize with respect to \( \beta \).
Since the cost (error) function is just the negative log-likelihood, for logistic regression we have that
Note that we used
$$
\mathcal{C}(\hat{\beta})=-\sum_{i=1}^n \left(y_i(\beta_0+\beta_1x_i) -\log{(1+\exp{(\beta_0+\beta_1x_i)})}\right).
p(y_i=0\vert x_i, \hat{\beta}) = 1-p(y_i=1\vert x_i, \hat{\beta}).
$$
This equation is known in statistics as the <b>cross entropy</b>. Finally, we note that just as in linear regression,
in practice we often supplement the cross-entropy with additional regularization terms, usually \( L_1 \) and \( L_2 \) regularization as we did for Ridge and Lasso regression.
<p>
<p>
<!-- navigation buttons at the bottom of the page -->
@@ -453,7 +459,7 @@ in practice we often supplement the cross-entropy with additional regularization
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
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None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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</li>
@@ -407,25 +412,26 @@ MathJax.Hub.Config({
<p>&nbsp;</p><p>&nbsp;</p><p>&nbsp;</p> <!-- add vertical space -->
<a name="part0035"></a>
<!-- !split -->
<!-- !split -->
<h2 id="minimizing-the-cross-entropy" class="anchor">Minimizing the cross entropy </h2>
<h2 id="maximum-likelihood" class="anchor">Maximum likelihood </h2>
<p>
The cross entropy is a convex function of the weights \( \hat{\beta} \) and,
therefore, any local minimizer is a global minimizer.
<p>
Minimizing this
cost function with respect to the two parameters \( \beta_0 \) and \( \beta_1 \) we obtain
In order to define the total likelihood for all possible outcomes from a
dataset \( \mathcal{D}=\{(y_i,x_i)\} \), with the binary labels
\( y_i\in\{0,1\} \) and where the data points are drawn independently, we use the so-called <a href="https://en.wikipedia.org/wiki/Maximum_likelihood_estimation" target="_self">Maximum Likelihood Estimation</a> (MLE) principle.
We aim thus at maximizing
the probability of seeing the observed data. We can then approximate the
likelihood in terms of the product of the individual probabilities of a specific outcome \( y_i \), that is
$$
\frac{\partial \mathcal{C}(\hat{\beta})}{\partial \beta_0} = -\sum_{i=1}^n \left(y_i -\frac{\exp{(\beta_0+\beta_1x_i)}}{1+\exp{(\beta_0+\beta_1x_i)}}\right),
\begin{align*}
P(\mathcal{D}|\hat{\beta})& = \prod_{i=1}^n \left[p(y_i=1|x_i,\hat{\beta})\right]^{y_i}\left[1-p(y_i=1|x_i,\hat{\beta}))\right]^{1-y_i}\nonumber \\
\end{align*}
$$
and
from which we obtain the log-likelihood and our <b>cost/loss</b> function
$$
\frac{\partial \mathcal{C}(\hat{\beta})}{\partial \beta_1} = -\sum_{i=1}^n \left(y_ix_i -x_i\frac{\exp{(\beta_0+\beta_1x_i)}}{1+\exp{(\beta_0+\beta_1x_i)}}\right).
\mathcal{C}(\hat{\beta}) = \sum_{i=1}^n \left( y_i\log{p(y_i=1|x_i,\hat{\beta})} + (1-y_i)\log\left[1-p(y_i=1|x_i,\hat{\beta}))\right]\right).
$$
<p>
@@ -454,7 +460,7 @@ $$
<li><a href="._week38-bs043.html">44</a></li>
<li><a href="._week38-bs044.html">45</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs036.html">&raquo;</a></li>
</ul>
<!-- ------------------- end of main content --------------- -->
+93 -90
View File
@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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@@ -409,25 +414,23 @@ MathJax.Hub.Config({
<a name="part0036"></a>
<!-- !split -->
<h2 id="a-more-compact-expression" class="anchor">A more compact expression </h2>
<h2 id="the-cost-function-rewritten" class="anchor">The cost function rewritten </h2>
<p>
Let us now define a vector \( \hat{y} \) with \( n \) elements \( y_i \), an
\( n\times p \) matrix \( \hat{X} \) which contains the \( x_i \) values and a
vector \( \hat{p} \) of fitted probabilities \( p(y_i\vert x_i,\hat{\beta}) \). We can rewrite in a more compact form the first
derivative of cost function as
Reordering the logarithms, we can rewrite the <b>cost/loss</b> function as
$$
\frac{\partial \mathcal{C}(\hat{\beta})}{\partial \hat{\beta}} = -\hat{X}^T\left(\hat{y}-\hat{p}\right).
\mathcal{C}(\hat{\beta}) = \sum_{i=1}^n \left(y_i(\beta_0+\beta_1x_i) -\log{(1+\exp{(\beta_0+\beta_1x_i)})}\right).
$$
<p>
If we in addition define a diagonal matrix \( \hat{W} \) with elements
\( p(y_i\vert x_i,\hat{\beta})(1-p(y_i\vert x_i,\hat{\beta}) \), we can obtain a compact expression of the second derivative as
The maximum likelihood estimator is defined as the set of parameters that maximize the log-likelihood where we maximize with respect to \( \beta \).
Since the cost (error) function is just the negative log-likelihood, for logistic regression we have that
$$
\mathcal{C}(\hat{\beta})=-\sum_{i=1}^n \left(y_i(\beta_0+\beta_1x_i) -\log{(1+\exp{(\beta_0+\beta_1x_i)})}\right).
$$
$$
\frac{\partial^2 \mathcal{C}(\hat{\beta})}{\partial \hat{\beta}\partial \hat{\beta}^T} = \hat{X}^T\hat{W}\hat{X}.
$$
This equation is known in statistics as the <b>cross entropy</b>. Finally, we note that just as in linear regression,
in practice we often supplement the cross-entropy with additional regularization terms, usually \( L_1 \) and \( L_2 \) regularization as we did for Ridge and Lasso regression.
<p>
<p>
@@ -455,7 +458,7 @@ $$
<li><a href="._week38-bs044.html">45</a></li>
<li><a href="._week38-bs045.html">46</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs037.html">&raquo;</a></li>
</ul>
<!-- ------------------- end of main content --------------- -->
+94 -83
View File
@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
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'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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</ul>
</li>
@@ -409,17 +414,23 @@ MathJax.Hub.Config({
<a name="part0037"></a>
<!-- !split -->
<h2 id="extending-to-more-predictors" class="anchor">Extending to more predictors </h2>
<h2 id="minimizing-the-cross-entropy" class="anchor">Minimizing the cross entropy </h2>
<p>
Within a binary classification problem, we can easily expand our model to include multiple predictors. Our ratio between likelihoods is then with \( p \) predictors
The cross entropy is a convex function of the weights \( \hat{\beta} \) and,
therefore, any local minimizer is a global minimizer.
<p>
Minimizing this
cost function with respect to the two parameters \( \beta_0 \) and \( \beta_1 \) we obtain
$$
\log{ \frac{p(\hat{\beta}\hat{x})}{1-p(\hat{\beta}\hat{x})}} = \beta_0+\beta_1x_1+\beta_2x_2+\dots+\beta_px_p.
\frac{\partial \mathcal{C}(\hat{\beta})}{\partial \beta_0} = -\sum_{i=1}^n \left(y_i -\frac{\exp{(\beta_0+\beta_1x_i)}}{1+\exp{(\beta_0+\beta_1x_i)}}\right),
$$
Here we defined \( \hat{x}=[1,x_1,x_2,\dots,x_p] \) and \( \hat{\beta}=[\beta_0, \beta_1, \dots, \beta_p] \) leading to
and
$$
p(\hat{\beta}\hat{x})=\frac{ \exp{(\beta_0+\beta_1x_1+\beta_2x_2+\dots+\beta_px_p)}}{1+\exp{(\beta_0+\beta_1x_1+\beta_2x_2+\dots+\beta_px_p)}}.
\frac{\partial \mathcal{C}(\hat{\beta})}{\partial \beta_1} = -\sum_{i=1}^n \left(y_ix_i -x_i\frac{\exp{(\beta_0+\beta_1x_i)}}{1+\exp{(\beta_0+\beta_1x_i)}}\right).
$$
<p>
@@ -448,7 +459,7 @@ $$
<li><a href="._week38-bs045.html">46</a></li>
<li><a href="._week38-bs046.html">47</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs038.html">&raquo;</a></li>
</ul>
<!-- ------------------- end of main content --------------- -->
+95 -95
View File
@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
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</ul>
</li>
@@ -409,30 +414,25 @@ MathJax.Hub.Config({
<a name="part0038"></a>
<!-- !split -->
<h2 id="including-more-classes" class="anchor">Including more classes </h2>
<h2 id="a-more-compact-expression" class="anchor">A more compact expression </h2>
<p>
Till now we have mainly focused on two classes, the so-called binary
system. Suppose we wish to extend to \( K \) classes. Let us for the sake
of simplicity assume we have only two predictors. We have then following model
Let us now define a vector \( \hat{y} \) with \( n \) elements \( y_i \), an
\( n\times p \) matrix \( \hat{X} \) which contains the \( x_i \) values and a
vector \( \hat{p} \) of fitted probabilities \( p(y_i\vert x_i,\hat{\beta}) \). We can rewrite in a more compact form the first
derivative of cost function as
$$
\log{\frac{p(C=1\vert x)}{p(K\vert x)}} = \beta_{10}+\beta_{11}x_1,
$$
and
$$
\log{\frac{p(C=2\vert x)}{p(K\vert x)}} = \beta_{20}+\beta_{21}x_1,
$$
and so on till the class \( C=K-1 \) class
$$
\log{\frac{p(C=K-1\vert x)}{p(K\vert x)}} = \beta_{(K-1)0}+\beta_{(K-1)1}x_1,
\frac{\partial \mathcal{C}(\hat{\beta})}{\partial \hat{\beta}} = -\hat{X}^T\left(\hat{y}-\hat{p}\right).
$$
<p>
and the model is specified in term of \( K-1 \) so-called log-odds or
<b>logit</b> transformations.
If we in addition define a diagonal matrix \( \hat{W} \) with elements
\( p(y_i\vert x_i,\hat{\beta})(1-p(y_i\vert x_i,\hat{\beta}) \), we can obtain a compact expression of the second derivative as
$$
\frac{\partial^2 \mathcal{C}(\hat{\beta})}{\partial \hat{\beta}\partial \hat{\beta}^T} = \hat{X}^T\hat{W}\hat{X}.
$$
<p>
<p>
@@ -460,7 +460,7 @@ and the model is specified in term of \( K-1 \) so-called log-odds or
<li><a href="._week38-bs046.html">47</a></li>
<li><a href="._week38-bs047.html">48</a></li>
<li><a href="">...</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs076.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs077.html#revisiting-some-of-our-first-linear-regression-encounters" style="font-size: 80%;">Revisiting some of our first Linear Regression Encounters</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs083.html#and-a-corresponding-example-using-_scikit-learn_" style="font-size: 80%;">And a corresponding example using <b>scikit-learn</b></a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs014.html#taking-out-the-mean" style="font-size: 80%;">Taking out the mean</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs015.html#more-complicated-example-the-ising-model" style="font-size: 80%;">More complicated Example: The Ising model</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs021.html#lasso-regression" style="font-size: 80%;">LASSO regression</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs078.html#conjugate-gradient-method" style="font-size: 80%;">Conjugate gradient method</a></li>
<!-- navigation toc: --> <li><a href="._week38-bs079.html#revisiting-some-of-our-first-linear-regression-encounters" style="font-size: 80%;">Revisiting some of our first Linear Regression Encounters</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs082.html#the-hessian-matrix" style="font-size: 80%;">The Hessian matrix</a></li>
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<!-- navigation toc: --> <li><a href="._week38-bs085.html#and-a-corresponding-example-using-_scikit-learn_" style="font-size: 80%;">And a corresponding example using <b>scikit-learn</b></a></li>
<!-- navigation toc: --> <li><a href="._week38-bs086.html#gradient-descent-and-ridge" style="font-size: 80%;">Gradient descent and Ridge</a></li>
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</ul>
</li>
@@ -409,43 +414,19 @@ MathJax.Hub.Config({
<a name="part0039"></a>
<!-- !split -->
<h2 id="more-classes" class="anchor">More classes </h2>
<h2 id="extending-to-more-predictors" class="anchor">Extending to more predictors </h2>
<p>
In our discussion of neural networks we will encounter the above again
in terms of a slightly modified function, the so-called <b>Softmax</b> function.
<p>
The softmax function is used in various multiclass classification
methods, such as multinomial logistic regression (also known as
softmax regression), multiclass linear discriminant analysis, naive
Bayes classifiers, and artificial neural networks. Specifically, in
multinomial logistic regression and linear discriminant analysis, the
input to the function is the result of \( K \) distinct linear functions,
and the predicted probability for the \( k \)-th class given a sample
vector \( \hat{x} \) and a weighting vector \( \hat{\beta} \) is (with two
predictors):
Within a binary classification problem, we can easily expand our model to include multiple predictors. Our ratio between likelihoods is then with \( p \) predictors
$$
p(C=k\vert \mathbf {x} )=\frac{\exp{(\beta_{k0}+\beta_{k1}x_1)}}{1+\sum_{l=1}^{K-1}\exp{(\beta_{l0}+\beta_{l1}x_1)}}.
\log{ \frac{p(\hat{\beta}\hat{x})}{1-p(\hat{\beta}\hat{x})}} = \beta_0+\beta_1x_1+\beta_2x_2+\dots+\beta_px_p.
$$
It is easy to extend to more predictors. The final class is
Here we defined \( \hat{x}=[1,x_1,x_2,\dots,x_p] \) and \( \hat{\beta}=[\beta_0, \beta_1, \dots, \beta_p] \) leading to
$$
p(C=K\vert \mathbf {x} )=\frac{1}{1+\sum_{l=1}^{K-1}\exp{(\beta_{l0}+\beta_{l1}x_1)}},
p(\hat{\beta}\hat{x})=\frac{ \exp{(\beta_0+\beta_1x_1+\beta_2x_2+\dots+\beta_px_p)}}{1+\exp{(\beta_0+\beta_1x_1+\beta_2x_2+\dots+\beta_px_p)}}.
$$
<p>
and they sum to one. Our earlier discussions were all specialized to
the case with two classes only. It is easy to see from the above that
what we derived earlier is compatible with these equations.
<p>
To find the optimal parameters we would typically use a gradient
descent method. Newton's method and gradient descent methods are
discussed in the material on <a href="https://compphysics.github.io/MachineLearning/doc/pub/Splines/html/Splines-bs.html" target="_self">optimization
methods</a>.
<p>
<p>
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@@ -472,7 +453,7 @@ methods</a>.
<li><a href="._week38-bs047.html">48</a></li>
<li><a href="._week38-bs048.html">49</a></li>
<li><a href="">...</a></li>
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+107 -79
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
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</ul>
</li>
@@ -409,7 +414,30 @@ MathJax.Hub.Config({
<a name="part0040"></a>
<!-- !split -->
<h2 id="friday-september-24" class="anchor">Friday September 24 </h2>
<h2 id="including-more-classes" class="anchor">Including more classes </h2>
<p>
Till now we have mainly focused on two classes, the so-called binary
system. Suppose we wish to extend to \( K \) classes. Let us for the sake
of simplicity assume we have only two predictors. We have then following model
$$
\log{\frac{p(C=1\vert x)}{p(K\vert x)}} = \beta_{10}+\beta_{11}x_1,
$$
and
$$
\log{\frac{p(C=2\vert x)}{p(K\vert x)}} = \beta_{20}+\beta_{21}x_1,
$$
and so on till the class \( C=K-1 \) class
$$
\log{\frac{p(C=K-1\vert x)}{p(K\vert x)}} = \beta_{(K-1)0}+\beta_{(K-1)1}x_1,
$$
<p>
and the model is specified in term of \( K-1 \) so-called log-odds or
<b>logit</b> transformations.
<p>
<p>
@@ -437,7 +465,7 @@ MathJax.Hub.Config({
<li><a href="._week38-bs048.html">49</a></li>
<li><a href="._week38-bs049.html">50</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs041.html">&raquo;</a></li>
</ul>
<!-- ------------------- end of main content --------------- -->
+113 -107
View File
@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
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@@ -409,42 +414,43 @@ MathJax.Hub.Config({
<a name="part0041"></a>
<!-- !split -->
<h2 id="wisconsin-cancer-data" class="anchor">Wisconsin Cancer Data </h2>
<h2 id="more-classes" class="anchor">More classes </h2>
<p>
We show here how we can use a simple regression case on the breast
cancer data using Logistic regression as our algorithm for
classification.
In our discussion of neural networks we will encounter the above again
in terms of a slightly modified function, the so-called <b>Softmax</b> function.
<p>
The softmax function is used in various multiclass classification
methods, such as multinomial logistic regression (also known as
softmax regression), multiclass linear discriminant analysis, naive
Bayes classifiers, and artificial neural networks. Specifically, in
multinomial logistic regression and linear discriminant analysis, the
input to the function is the result of \( K \) distinct linear functions,
and the predicted probability for the \( k \)-th class given a sample
vector \( \hat{x} \) and a weighting vector \( \hat{\beta} \) is (with two
predictors):
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">matplotlib.pyplot</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">plt</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">np</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.model_selection</span> <span style="color: #008000; font-weight: bold">import</span> train_test_split
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.datasets</span> <span style="color: #008000; font-weight: bold">import</span> load_breast_cancer
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.linear_model</span> <span style="color: #008000; font-weight: bold">import</span> LogisticRegression
$$
p(C=k\vert \mathbf {x} )=\frac{\exp{(\beta_{k0}+\beta_{k1}x_1)}}{1+\sum_{l=1}^{K-1}\exp{(\beta_{l0}+\beta_{l1}x_1)}}.
$$
<span style="color: #408080; font-style: italic"># Load the data</span>
cancer <span style="color: #666666">=</span> load_breast_cancer()
It is easy to extend to more predictors. The final class is
$$
p(C=K\vert \mathbf {x} )=\frac{1}{1+\sum_{l=1}^{K-1}\exp{(\beta_{l0}+\beta_{l1}x_1)}},
$$
<p>
and they sum to one. Our earlier discussions were all specialized to
the case with two classes only. It is easy to see from the above that
what we derived earlier is compatible with these equations.
<p>
To find the optimal parameters we would typically use a gradient
descent method. Newton's method and gradient descent methods are
discussed in the material on <a href="https://compphysics.github.io/MachineLearning/doc/pub/Splines/html/Splines-bs.html" target="_self">optimization
methods</a>.
X_train, X_test, y_train, y_test <span style="color: #666666">=</span> train_test_split(cancer<span style="color: #666666">.</span>data,cancer<span style="color: #666666">.</span>target,random_state<span style="color: #666666">=0</span>)
<span style="color: #008000">print</span>(X_train<span style="color: #666666">.</span>shape)
<span style="color: #008000">print</span>(X_test<span style="color: #666666">.</span>shape)
<span style="color: #408080; font-style: italic"># Logistic Regression</span>
logreg <span style="color: #666666">=</span> LogisticRegression(solver<span style="color: #666666">=</span><span style="color: #BA2121">&#39;lbfgs&#39;</span>)
logreg<span style="color: #666666">.</span>fit(X_train, y_train)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Test set accuracy with Logistic Regression: </span><span style="color: #BB6688; font-weight: bold">{:.2f}</span><span style="color: #BA2121">&quot;</span><span style="color: #666666">.</span>format(logreg<span style="color: #666666">.</span>score(X_test,y_test)))
<span style="color: #408080; font-style: italic">#now scale the data</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.preprocessing</span> <span style="color: #008000; font-weight: bold">import</span> StandardScaler
scaler <span style="color: #666666">=</span> StandardScaler()
scaler<span style="color: #666666">.</span>fit(X_train)
X_train_scaled <span style="color: #666666">=</span> scaler<span style="color: #666666">.</span>transform(X_train)
X_test_scaled <span style="color: #666666">=</span> scaler<span style="color: #666666">.</span>transform(X_test)
<span style="color: #408080; font-style: italic"># Logistic Regression</span>
logreg<span style="color: #666666">.</span>fit(X_train_scaled, y_train)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Test set accuracy Logistic Regression with scaled data: </span><span style="color: #BB6688; font-weight: bold">{:.2f}</span><span style="color: #BA2121">&quot;</span><span style="color: #666666">.</span>format(logreg<span style="color: #666666">.</span>score(X_test_scaled,y_test)))
</pre></div>
<p>
<p>
<!-- navigation buttons at the bottom of the page -->
@@ -471,7 +477,7 @@ logreg<span style="color: #666666">.</span>fit(X_train_scaled, y_train)
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+84 -120
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -319,81 +322,83 @@ MathJax.Hub.Config({
<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
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</li>
@@ -409,49 +414,8 @@ MathJax.Hub.Config({
<a name="part0042"></a>
<!-- !split -->
<h2 id="using-the-correlation-matrix" class="anchor">Using the correlation matrix </h2>
<h2 id="friday-september-24" class="anchor">Friday September 24 </h2>
<p>
In addition to the above scores, we could also study the covariance (and the correlation matrix).
We use <b>Pandas</b> to compute the correlation matrix.
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">matplotlib.pyplot</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">plt</span>
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">np</span>
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.model_selection</span> <span style="color: #008000; font-weight: bold">import</span> train_test_split
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.datasets</span> <span style="color: #008000; font-weight: bold">import</span> load_breast_cancer
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.linear_model</span> <span style="color: #008000; font-weight: bold">import</span> LogisticRegression
cancer <span style="color: #666666">=</span> load_breast_cancer()
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">pandas</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">pd</span>
<span style="color: #408080; font-style: italic"># Making a data frame</span>
cancerpd <span style="color: #666666">=</span> pd<span style="color: #666666">.</span>DataFrame(cancer<span style="color: #666666">.</span>data, columns<span style="color: #666666">=</span>cancer<span style="color: #666666">.</span>feature_names)
fig, axes <span style="color: #666666">=</span> plt<span style="color: #666666">.</span>subplots(<span style="color: #666666">15</span>,<span style="color: #666666">2</span>,figsize<span style="color: #666666">=</span>(<span style="color: #666666">10</span>,<span style="color: #666666">20</span>))
malignant <span style="color: #666666">=</span> cancer<span style="color: #666666">.</span>data[cancer<span style="color: #666666">.</span>target <span style="color: #666666">==</span> <span style="color: #666666">0</span>]
benign <span style="color: #666666">=</span> cancer<span style="color: #666666">.</span>data[cancer<span style="color: #666666">.</span>target <span style="color: #666666">==</span> <span style="color: #666666">1</span>]
ax <span style="color: #666666">=</span> axes<span style="color: #666666">.</span>ravel()
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(<span style="color: #666666">30</span>):
_, bins <span style="color: #666666">=</span> np<span style="color: #666666">.</span>histogram(cancer<span style="color: #666666">.</span>data[:,i], bins <span style="color: #666666">=50</span>)
ax[i]<span style="color: #666666">.</span>hist(malignant[:,i], bins <span style="color: #666666">=</span> bins, alpha <span style="color: #666666">=</span> <span style="color: #666666">0.5</span>)
ax[i]<span style="color: #666666">.</span>hist(benign[:,i], bins <span style="color: #666666">=</span> bins, alpha <span style="color: #666666">=</span> <span style="color: #666666">0.5</span>)
ax[i]<span style="color: #666666">.</span>set_title(cancer<span style="color: #666666">.</span>feature_names[i])
ax[i]<span style="color: #666666">.</span>set_yticks(())
ax[<span style="color: #666666">0</span>]<span style="color: #666666">.</span>set_xlabel(<span style="color: #BA2121">&quot;Feature magnitude&quot;</span>)
ax[<span style="color: #666666">0</span>]<span style="color: #666666">.</span>set_ylabel(<span style="color: #BA2121">&quot;Frequency&quot;</span>)
ax[<span style="color: #666666">0</span>]<span style="color: #666666">.</span>legend([<span style="color: #BA2121">&quot;Malignant&quot;</span>, <span style="color: #BA2121">&quot;Benign&quot;</span>], loc <span style="color: #666666">=</span><span style="color: #BA2121">&quot;best&quot;</span>)
fig<span style="color: #666666">.</span>tight_layout()
plt<span style="color: #666666">.</span>show()
<span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">seaborn</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">sns</span>
correlation_matrix <span style="color: #666666">=</span> cancerpd<span style="color: #666666">.</span>corr()<span style="color: #666666">.</span>round(<span style="color: #666666">1</span>)
<span style="color: #408080; font-style: italic"># use the heatmap function from seaborn to plot the correlation matrix</span>
<span style="color: #408080; font-style: italic"># annot = True to print the values inside the square</span>
plt<span style="color: #666666">.</span>figure(figsize<span style="color: #666666">=</span>(<span style="color: #666666">15</span>,<span style="color: #666666">8</span>))
sns<span style="color: #666666">.</span>heatmap(data<span style="color: #666666">=</span>correlation_matrix, annot<span style="color: #666666">=</span><span style="color: #008000; font-weight: bold">True</span>)
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
<p>
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@@ -478,7 +442,7 @@ plt<span style="color: #666666">.</span>show()
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@@ -74,10 +74,13 @@ Automatically generated HTML file from DocOnce source
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@@ -319,81 +322,83 @@ MathJax.Hub.Config({
<!-- navigation toc: --> <li><a href="._week38-bs009.html#more-thinking" style="font-size: 80%;">More thinking</a></li>
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@@ -452,7 +457,7 @@ MathJax.Hub.Config({
<li><a href="._week38-bs008.html">9</a></li>
<li><a href="._week38-bs009.html">10</a></li>
<li><a href="">...</a></li>
<li><a href="._week38-bs086.html">87</a></li>
<li><a href="._week38-bs088.html">89</a></li>
<li><a href="._week38-bs001.html">&raquo;</a></li>
</ul>
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+60 -83
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@@ -458,14 +458,16 @@ $$\beta_0$$
If our predictors&#160;represent different&#160;scales, then it is important to
standardize the design matrix \( \boldsymbol{X} \) by subtracting the mean of each
column from the corresponding column and dividing the column with its
standard deviation.
standard deviation. Most machine learning libraries do this as a deafult. This means that if you compare your code with the results from a given library,
the results may differ. Tracing back the differences may often lead to an increased confusion.
<p>
The
<a href="https://scikit-learn.org/stable/modules/generated/sklearn.preprocessing.StandardScaler.html" target="_blank">Standadscaler</a>
function in <b>Scikit-Learn</b> does this for us. For the data sets we
have been studying in our various examples, the data are in many cases
already scaled and there is no need to scale them.
already scaled and there is no need to scale them. You as a user of different machine learning algorithms, should always perform a
survey of your data, with a critical assessment of them in case you need to scale the data.
<p>
If you need to scale the data, not doing so will give an <em>unfair</em>
@@ -515,7 +517,7 @@ y_pred = y_pred + y_train_mean
<h2 id="linear-regression-code-intercept-handling-first">Linear Regression code, Intercept handling first </h2>
<p>
This code shows a simple first-order fit to a data set using the above transformed data, where we consider the role of the intercept first, by either excluding it or including it (<em>code example thanks to &#216;yvind Sigmundson Sch&#248;yen</em>)
This code shows a simple first-order fit to a data set using the above transformed data, where we consider the role of the intercept first, by either excluding it or including it (<em>code example thanks to &#216;yvind Sigmundson Sch&#248;yen</em>). Here our scaling of the data is done by subtracting the mean values only.
<p>
@@ -595,42 +597,35 @@ plt.show()
<section>
<h2 id="what-does-centering-mean-mathematically">What does centering mean mathematically? </h2>
Here is a mathematical explanation of the&#160;zero centering:
<h2 id="what-does-centering-subtracting-the-mean-values-mean-mathematically">What does centering (subtracting the mean values) mean mathematically? </h2>
<p>
The cost/loss function for Ridge regression is:
Let us try to understand what this may imply mathematically when we subtract the mean values, also known as <em>zero centering</em>. To catch many birds with just one stone, we will focus on Ridge regression.
<p>
The cost/loss function for Ridge regression is
<p>&nbsp;<br>
$$
C(\beta_0, \beta_1, ... , \beta_P) = \sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip}\beta_p)^2 + \lambda \sum_{p=1}^P \beta_p^2.
C(\beta_0, \beta_1, ... , \beta_{p-1}) = \sum_{i=0}^{n} \left(y_i - \beta_0 - \sum_{j=1}^{p-1} X_{ij}\beta_j\right)^2 + \lambda \sum_{j=1}^{p-1} \beta_i^2.
$$
<p>&nbsp;<br>
<p>
Notice that the intercept is left out of the \( L_2 \) regularization term. The design matrix
Note that the intercept term $\beta_0$is left out of the \( L_2 \) regularization term. The design matrix
\( X \) does in this case not contain any intercept column. We want
<p>&nbsp;<br>
$$
\frac{\partial L}{\partial \beta_j} = 0,
\frac{\partial C}{\partial \beta_j} = 0,
$$
<p>&nbsp;<br>
<p>
for all \( j \), so lets start with \( \beta_0 \). This means that we have
for all \( j \), so let us start with \( \beta_0 \). This means that we have
<p>&nbsp;<br>
$$
\frac{\partial L}{\partial \beta_0} = -2\sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip} \beta_p).
$$
<p>&nbsp;<br>
<p>
We want to solve
<p>&nbsp;<br>
$$
-2\sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip} \beta_p) = 0,
\frac{\partial C}{\partial \beta_0} = -2\sum_{i=0}^{n-1} \left(y_i - \beta_0 - \sum_{j=1}^{p-1} X_{ij} \beta_j\right),
$$
<p>&nbsp;<br>
@@ -638,36 +633,30 @@ $$
which gives
<p>&nbsp;<br>
$$
\sum_{i=1}^{n} \beta_0 = \sum_{i=1}^{n}y_i - \sum_{i=1}^{n} \sum_{p=1}^P X_{ip} \beta_p,
\sum_{i=0}^{n-1} \beta_0 = \sum_{i=0}^{n-1}y_i - \sum_{i=0}^{n-1} \sum_{j=1}^{p-1} X_{ij} \beta_j.
$$
<p>&nbsp;<br>
<p>
or
$ n\beta_0 = \sum_{i=1}^{n} y_i - \sum_{p=1}^P\beta_p \sum_{i=1}^{n} X_{ip}$.
<p>
If we assume that every column of \( X \) is centered, whic we can do by subtracting the mean,
If we assume that every column of \( \boldsymbol{X} \) is centered, which we can do by subtracting the mean,
<p>
<!-- code=python (!bc pycod) typeset with pygments style "perldoc" -->
<div class="highlight" style="background: #eeeedd"><pre style="font-size: 80%; line-height: 125%;"><span></span>X = X - np.mean(X,axis=<span style="color: #B452CD">0</span>)
</pre></div>
<p>
the sum $ \sum_{i=1}^{n} X_{ip} $
<p>
the sum \( \sum_{i=0}^{n-1} X_{ij} \)
can be rewritten as
<p>&nbsp;<br>
$$
\sum_{i=1}^{n} (X_{ip} - \frac{1}{n}\sum_{i=1}^{n} X_{ip}) = \sum_{i=1}^{n} X_{ip} - \sum_{i=1}^{n} \frac{1}{n} \sum_{i=1}^{n}X_{ip},
\sum_{i=0}^{n-1} \left(X_{ij} - \frac{1}{n}\sum_{i=0}^{n-1} X_{ij}) = \sum_{i=0}^{n-1} X_{ij} - \sum_{i=0}^{n-1} \frac{1}{n} \sum_{i=0}^{n-1}X_{ij},
$$
<p>&nbsp;<br>
resulting in
<p>&nbsp;<br>
$$
\sum_{i=1}^{n} X_{ip} - n \frac{1}{n} \sum_{i=1}^{n}X_{ip} = 0.
\sum_{i=0}^{n-1} X_{ij} - n \frac{1}{n} \sum_{i=0}^{n-1}X_{ij} = 0.
$$
<p>&nbsp;<br>
@@ -675,19 +664,21 @@ $$
Finally we have
<p>&nbsp;<br>
$$
n\beta_0 = \sum_{i=1}^{n} y_i - \sum_{p=1}^P\beta_p \sum_{i=1}^{n} X_{ip},
n\beta_0 = \sum_{i=0}^{n-1} y_i - \sum_{j=1}^{p-1}\beta_j \sum_{i=0}^{n-1} X_{ij},
$$
<p>&nbsp;<br>
or
<p>&nbsp;<br>
$$
\beta_0 = \frac{1}{n}\sum_{i=1}^{n} y_i = y_{average}.
\beta_0 = \frac{1}{n}\sum_{i=0}^{n-1} y_i = \overline{\boldsymbol{y}},
$$
<p>&nbsp;<br>
the average value of \( \boldsymbol{y] \).
<p>
Replacing \( y_i \) with \( y_i - \beta_0 = y_i - y_{average} \) in the loss function will give us (in vector-matrix disguise)
Replacing \( y_i \) with \( y_i - \beta_0 = y_i - \overline{\boldsymbol{y}} \) in the cost function will give us (in vector-matrix disguise)
<p>&nbsp;<br>
$$
C(\boldsymbol{\beta}) = (\boldsymbol{\tilde{y}} - \tilde{X}\boldsymbol{\beta})^T(\boldsymbol{\tilde{y}} - \tilde{X}\boldsymbol{\beta}) + \lambda \boldsymbol{\beta}^T\boldsymbol{\beta},
@@ -699,8 +690,16 @@ which has the solution
<p>
\( \beta = (\tilde{X}^T\tilde{X} + \lambda I)^{-1}\tilde{X}^T\boldsymbol{\tilde{y}} \).
where \( \boldsymbol{\tilde{y}} = \boldsymbol{y} - y_{average} \)
where \( \boldsymbol{\tilde{y}} = \boldsymbol{y} - \overline{\boldsymbol{y}} \)
and \( \tilde{X}_{ij} = X_{ij} - \frac{1}{n}\sum_{k=1}^{n-1}X_{kj} \).
</section>
<section>
<h2 id="code-examples">Code Examples </h2>
<p>
Armed with this wisdom, we attempt first simply set the intercept eqault to <b>False</b> in our implementation of Ridge regression for a vanilla data set.
<p>
@@ -711,8 +710,6 @@ and \( \tilde{X}_{ij} = X_{ij} - \frac{1}{n}\sum_{k=1}^{n-1}X_{kj} \).
<span style="color: #8B008B; font-weight: bold">from</span> <span style="color: #008b45; text-decoration: underline">sklearn.model_selection</span> <span style="color: #8B008B; font-weight: bold">import</span> train_test_split
<span style="color: #8B008B; font-weight: bold">from</span> <span style="color: #008b45; text-decoration: underline">sklearn</span> <span style="color: #8B008B; font-weight: bold">import</span> linear_model
<span style="color: #8B008B; font-weight: bold">def</span> <span style="color: #008b45">R2</span>(y_data, y_model):
<span style="color: #8B008B; font-weight: bold">return</span> <span style="color: #B452CD">1</span> - np.sum((y_data - y_model) ** <span style="color: #B452CD">2</span>) / np.sum((y_data - np.mean(y_data)) ** <span style="color: #B452CD">2</span>)
<span style="color: #8B008B; font-weight: bold">def</span> <span style="color: #008b45">MSE</span>(y_data,y_model):
n = np.size(y_model)
<span style="color: #8B008B; font-weight: bold">return</span> np.sum((y_data-y_model)**<span style="color: #B452CD">2</span>)/n
@@ -728,42 +725,29 @@ y = np.exp(-x**<span style="color: #B452CD">2</span>) + <span style="color: #B45
Maxpolydegree = <span style="color: #B452CD">20</span>
X = np.zeros((n,Maxpolydegree))
We include explicitely the intercpt column
X[:,<span style="color: #B452CD">0</span>] = <span style="color: #B452CD">1.0</span>
<span style="color: #8B008B; font-weight: bold">for</span> polydegree <span style="color: #8B008B">in</span> <span style="color: #658b00">range</span>(<span style="color: #B452CD">1</span>, Maxpolydegree):
<span style="color: #8B008B; font-weight: bold">for</span> degree <span style="color: #8B008B">in</span> <span style="color: #658b00">range</span>(polydegree):
X[:,degree] = x**degree
<span style="color: #8B008B; font-weight: bold">for</span> degree <span style="color: #8B008B">in</span> <span style="color: #658b00">range</span>(Maxpolydegree):
X[:,degree] = x**degree
<span style="color: #228B22"># We split the data in test and training data</span>
X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=<span style="color: #B452CD">0.2</span>)
<span style="color: #228B22"># matrix inversion to find beta</span>
OLSbeta = np.linalg.pinv(X_train.T @ X_train) @ X_train.T @ y_train
<span style="color: #658b00">print</span>(OLSbeta)
<span style="color: #228B22"># and then make the prediction</span>
ytildeOLS = X_train @ OLSbeta
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Training MSE for OLS&quot;</span>)
<span style="color: #658b00">print</span>(MSE(y_train,ytildeOLS))
ypredictOLS = X_test @ OLSbeta
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Test MSE OLS&quot;</span>)
<span style="color: #658b00">print</span>(MSE(y_test,ypredictOLS))
p = <span style="color: #658b00">len</span>(OLSbeta)
p = Maxpolydegree
I = np.eye(p,p)
<span style="color: #228B22"># Decide which values of lambda to use</span>
nlambdas = <span style="color: #B452CD">4</span>
MSEOwnRidgePredict = np.zeros(nlambdas)
MSEOwnRidgeTrain = np.zeros(nlambdas)
MSERidgePredict = np.zeros(nlambdas)
MSERidgeTrain = np.zeros(nlambdas)
lambdas = np.logspace(-<span style="color: #B452CD">4</span>, <span style="color: #B452CD">4</span>, nlambdas)
<span style="color: #8B008B; font-weight: bold">for</span> i <span style="color: #8B008B">in</span> <span style="color: #658b00">range</span>(nlambdas):
lmb = lambdas[i]
OwnRidgeBeta = np.linalg.pinv(X_train.T @ X_train+lmb*I) @ X_train.T @ y_train
<span style="color: #228B22"># include lasso using Scikit-Learn</span>
<span style="color: #228B22"># Note: we include the intercept</span>
<span style="color: #228B22"># Note: we include the intercept column and no scaling</span>
RegRidge = linear_model.Ridge(lmb,fit_intercept=<span style="color: #8B008B; font-weight: bold">False</span>)
RegRidge.fit(X_train,y_train)
<span style="color: #228B22"># and then make the prediction</span>
@@ -772,18 +756,14 @@ lambdas = np.logspace(-<span style="color: #B452CD">4</span>, <span style="color
ytildeRidge = RegRidge.predict(X_train)
ypredictRidge = RegRidge.predict(X_test)
MSEOwnRidgePredict[i] = MSE(y_test,ypredictOwnRidge)
MSEOwnRidgeTrain[i] = MSE(y_train,ytildeOwnRidge)
MSERidgePredict[i] = MSE(y_test,ypredictRidge)
MSERidgeTrain[i] = MSE(y_train,ytildeRidge)
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Beta values for own Ridge implementation&quot;</span>)
<span style="color: #658b00">print</span>(OwnRidgeBeta)
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Beta values for Scikit-Learn Ridge implementation&quot;</span>)
<span style="color: #658b00">print</span>(RegRidge.coef_)
<span style="color: #228B22"># Now plot the results</span>
plt.figure()
plt.plot(np.log10(lambdas), MSEOwnRidgeTrain, <span style="color: #CD5555">&#39;b&#39;</span>, label = <span style="color: #CD5555">&#39;MSE Ridge train&#39;</span>)
plt.plot(np.log10(lambdas), MSEOwnRidgePredict, <span style="color: #CD5555">&#39;r&#39;</span>, label = <span style="color: #CD5555">&#39;MSE Ridge Test&#39;</span>)
plt.plot(np.log10(lambdas), MSERidgeTrain, <span style="color: #CD5555">&#39;y&#39;</span>, label = <span style="color: #CD5555">&#39;MSE Ridge train&#39;</span>)
plt.plot(np.log10(lambdas), MSERidgePredict, <span style="color: #CD5555">&#39;g&#39;</span>, label = <span style="color: #CD5555">&#39;MSE Ridge Test&#39;</span>)
plt.xlabel(<span style="color: #CD5555">&#39;log10(lambda)&#39;</span>)
@@ -792,6 +772,17 @@ plt.legend()
plt.show()
</pre></div>
<p>
The results here agree when we force <b>Scikit-Learn</b>'s Ridge function to include the first column in our design matrix.
The problem however is that can easily lead to a larger mean-squared error!
<p>
Let us see how we can change this code by zero centering.
</section>
<section>
<h2 id="taking-out-the-mean">Taking out the mean </h2>
<p>
<!-- code=python (!bc pycod) typeset with pygments style "perldoc" -->
<div class="highlight" style="background: #eeeedd"><pre style="font-size: 80%; line-height: 125%;"><span></span><span style="color: #8B008B; font-weight: bold">import</span> <span style="color: #008b45; text-decoration: underline">numpy</span> <span style="color: #8B008B; font-weight: bold">as</span> <span style="color: #008b45; text-decoration: underline">np</span>
@@ -801,13 +792,9 @@ plt.show()
<span style="color: #8B008B; font-weight: bold">from</span> <span style="color: #008b45; text-decoration: underline">sklearn</span> <span style="color: #8B008B; font-weight: bold">import</span> linear_model
<span style="color: #8B008B; font-weight: bold">from</span> <span style="color: #008b45; text-decoration: underline">sklearn.preprocessing</span> <span style="color: #8B008B; font-weight: bold">import</span> StandardScaler
<span style="color: #8B008B; font-weight: bold">def</span> <span style="color: #008b45">R2</span>(y_data, y_model):
<span style="color: #8B008B; font-weight: bold">return</span> <span style="color: #B452CD">1</span> - np.sum((y_data - y_model) ** <span style="color: #B452CD">2</span>) / np.sum((y_data - np.mean(y_data)) ** <span style="color: #B452CD">2</span>)
<span style="color: #8B008B; font-weight: bold">def</span> <span style="color: #008b45">MSE</span>(y_data,y_model):
n = np.size(y_model)
<span style="color: #8B008B; font-weight: bold">return</span> np.sum((y_data-y_model)**<span style="color: #B452CD">2</span>)/n
<span style="color: #228B22"># A seed just to ensure that the random numbers are the same for every run.</span>
<span style="color: #228B22"># Useful for eventual debugging.</span>
np.random.seed(<span style="color: #B452CD">315</span>)
@@ -816,15 +803,12 @@ n = <span style="color: #B452CD">100</span>
x = np.random.rand(n)
y = np.exp(-x**<span style="color: #B452CD">2</span>) + <span style="color: #B452CD">1.5</span> * np.exp(-(x-<span style="color: #B452CD">2</span>)**<span style="color: #B452CD">2</span>)
Maxpolydegree = <span style="color: #B452CD">5</span>
Maxpolydegree = <span style="color: #B452CD">20</span>
X = np.zeros((n,Maxpolydegree-<span style="color: #B452CD">1</span>))
<span style="color: #8B008B; font-weight: bold">for</span> degree <span style="color: #8B008B">in</span> <span style="color: #658b00">range</span>(<span style="color: #B452CD">1</span>,Maxpolydegree): <span style="color: #228B22">#No intercept column</span>
X[:,degree-<span style="color: #B452CD">1</span>] = x**(degree)
<span style="color: #228B22"># We split the data in test and training data</span>
X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=<span style="color: #B452CD">0.2</span>)
@@ -834,11 +818,13 @@ X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=<span style=
<span style="color: #228B22">#For our own implementation, we will need to deal with the intercept by centering the design matrix and the target variable</span>
X_train_mean = np.mean(X_train,axis=<span style="color: #B452CD">0</span>)
X_train_scaled = X_train - X_train_mean <span style="color: #228B22">#Center by removing mean from each feature</span>
<span style="color: #228B22">#Center by removing mean from each feature</span>
X_train_scaled = X_train - X_train_mean
X_test_scaled = X_test - X_train_mean
y_scaler = np.mean(y_train) <span style="color: #228B22">#The model intercept (called y_scaler) is given by the mean of target variable (IF X is centered)</span>
y_train_scaled = y_train - y_scaler <span style="color: #228B22">#Remove the intercept from the training data.</span>
<span style="color: #228B22">#The model intercept (called y_scaler) is given by the mean of target variable (IF X is centered)</span>
<span style="color: #228B22">#Remove the intercept from the training data.</span>
y_scaler = np.mean(y_train)
y_train_scaled = y_train - y_scaler
p = Maxpolydegree-<span style="color: #B452CD">1</span>
@@ -853,25 +839,20 @@ lambdas = np.logspace(-<span style="color: #B452CD">4</span>, <span style="color
lmb = lambdas[i]
OwnRidgeBeta = np.linalg.pinv(X_train_scaled.T @ X_train_scaled+lmb*I) @ X_train_scaled.T @ (y_train_scaled)
intercept_ = y_scaler - X_train_mean<span style="color: #707a7c">@OwnRidgeBeta</span> <span style="color: #228B22">#The intercept can be shifted so the model can predict on uncentered data</span>
ypredictOwnRidge = X_test @ OwnRidgeBeta + intercept_ <span style="color: #228B22">#Add intercept to prediction</span>
<span style="color: #228B22">#Add intercept to prediction</span>
ypredictOwnRidge = X_test @ OwnRidgeBeta + intercept_
<span style="color: #228B22">#EQUIVALENT PREDICTION:</span>
ypredictOwnRidge = X_test_scaled @ OwnRidgeBeta + y_scaler <span style="color: #228B22">#Add intercept to prediction</span>
<span style="color: #228B22">#Add intercept to prediction</span>
ypredictOwnRidge = X_test_scaled @ OwnRidgeBeta + y_scaler
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Values for own Ridge prediction&quot;</span>)
<span style="color: #658b00">print</span>(ypredictOwnRidge)
RegRidge = linear_model.Ridge(lmb)
RegRidge.fit(X_train,y_train)
ypredictRidge = RegRidge.predict(X_test)
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Values for SL Ridge prediction&quot;</span>)
<span style="color: #658b00">print</span>(ypredictRidge)
MSEOwnRidgePredict[i] = MSE(y_test,ypredictOwnRidge)
MSERidgePredict[i] = MSE(y_test,ypredictRidge)
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Beta values for own Ridge implementation&quot;</span>)
<span style="color: #658b00">print</span>(OwnRidgeBeta) <span style="color: #228B22">#Intercept is given by mean of target variable</span>
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Beta values for Scikit-Learn Ridge implementation&quot;</span>)
@@ -881,14 +862,10 @@ lambdas = np.logspace(-<span style="color: #B452CD">4</span>, <span style="color
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&#39;Intercept from Scikit-Learn Ridge implementation&#39;</span>)
<span style="color: #658b00">print</span>(RegRidge.intercept_)
<span style="color: #228B22"># Now plot the results</span>
plt.figure()
plt.plot(np.log10(lambdas), MSEOwnRidgePredict, <span style="color: #CD5555">&#39;b--&#39;</span>, label = <span style="color: #CD5555">&#39;MSE own Ridge Test&#39;</span>)
plt.plot(np.log10(lambdas), MSERidgePredict, <span style="color: #CD5555">&#39;g--&#39;</span>, label = <span style="color: #CD5555">&#39;MSE SL Ridge Test&#39;</span>)
plt.xlabel(<span style="color: #CD5555">&#39;log10(lambda)&#39;</span>)
plt.ylabel(<span style="color: #CD5555">&#39;MSE&#39;</span>)
plt.legend()
+65 -83
View File
@@ -94,10 +94,13 @@ div { text-align: justify; text-justify: inter-word; }
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -616,14 +619,16 @@ Furthermore, in for example Ridge and Lasso regression, the solutions
If our predictors&#160;represent different&#160;scales, then it is important to
standardize the design matrix \( \boldsymbol{X} \) by subtracting the mean of each
column from the corresponding column and dividing the column with its
standard deviation.
standard deviation. Most machine learning libraries do this as a deafult. This means that if you compare your code with the results from a given library,
the results may differ. Tracing back the differences may often lead to an increased confusion.
<p>
The
<a href="https://scikit-learn.org/stable/modules/generated/sklearn.preprocessing.StandardScaler.html" target="_blank">Standadscaler</a>
function in <b>Scikit-Learn</b> does this for us. For the data sets we
have been studying in our various examples, the data are in many cases
already scaled and there is no need to scale them.
already scaled and there is no need to scale them. You as a user of different machine learning algorithms, should always perform a
survey of your data, with a critical assessment of them in case you need to scale the data.
<p>
If you need to scale the data, not doing so will give an <em>unfair</em>
@@ -672,7 +677,7 @@ y_pred = y_pred + y_train_mean
<h2 id="linear-regression-code-intercept-handling-first">Linear Regression code, Intercept handling first </h2>
<p>
This code shows a simple first-order fit to a data set using the above transformed data, where we consider the role of the intercept first, by either excluding it or including it (<em>code example thanks to &#216;yvind Sigmundson Sch&#248;yen</em>)
This code shows a simple first-order fit to a data set using the above transformed data, where we consider the role of the intercept first, by either excluding it or including it (<em>code example thanks to &#216;yvind Sigmundson Sch&#248;yen</em>). Here our scaling of the data is done by subtracting the mean values only.
<p>
@@ -751,81 +756,72 @@ plt.show()
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="what-does-centering-mean-mathematically">What does centering mean mathematically? </h2>
Here is a mathematical explanation of the&#160;zero centering:
<h2 id="what-does-centering-subtracting-the-mean-values-mean-mathematically">What does centering (subtracting the mean values) mean mathematically? </h2>
<p>
The cost/loss function for Ridge regression is:
Let us try to understand what this may imply mathematically when we subtract the mean values, also known as <em>zero centering</em>. To catch many birds with just one stone, we will focus on Ridge regression.
<p>
The cost/loss function for Ridge regression is
$$
C(\beta_0, \beta_1, ... , \beta_P) = \sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip}\beta_p)^2 + \lambda \sum_{p=1}^P \beta_p^2.
C(\beta_0, \beta_1, ... , \beta_{p-1}) = \sum_{i=0}^{n} \left(y_i - \beta_0 - \sum_{j=1}^{p-1} X_{ij}\beta_j\right)^2 + \lambda \sum_{j=1}^{p-1} \beta_i^2.
$$
<p>
Notice that the intercept is left out of the \( L_2 \) regularization term. The design matrix
Note that the intercept term $\beta_0$is left out of the \( L_2 \) regularization term. The design matrix
\( X \) does in this case not contain any intercept column. We want
$$
\frac{\partial L}{\partial \beta_j} = 0,
\frac{\partial C}{\partial \beta_j} = 0,
$$
<p>
for all \( j \), so lets start with \( \beta_0 \). This means that we have
for all \( j \), so let us start with \( \beta_0 \). This means that we have
$$
\frac{\partial L}{\partial \beta_0} = -2\sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip} \beta_p).
$$
<p>
We want to solve
$$
-2\sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip} \beta_p) = 0,
\frac{\partial C}{\partial \beta_0} = -2\sum_{i=0}^{n-1} \left(y_i - \beta_0 - \sum_{j=1}^{p-1} X_{ij} \beta_j\right),
$$
<p>
which gives
$$
\sum_{i=1}^{n} \beta_0 = \sum_{i=1}^{n}y_i - \sum_{i=1}^{n} \sum_{p=1}^P X_{ip} \beta_p,
\sum_{i=0}^{n-1} \beta_0 = \sum_{i=0}^{n-1}y_i - \sum_{i=0}^{n-1} \sum_{j=1}^{p-1} X_{ij} \beta_j.
$$
<p>
or
$ n\beta_0 = \sum_{i=1}^{n} y_i - \sum_{p=1}^P\beta_p \sum_{i=1}^{n} X_{ip}$.
<p>
If we assume that every column of \( X \) is centered, whic we can do by subtracting the mean,
If we assume that every column of \( \boldsymbol{X} \) is centered, which we can do by subtracting the mean,
<p>
<!-- code=python (!bc pycod) typeset with pygments style "perldoc" -->
<div class="highlight" style="background: #eeeedd"><pre style="line-height: 125%;"><span></span>X = X - np.mean(X,axis=<span style="color: #B452CD">0</span>)
</pre></div>
<p>
the sum $ \sum_{i=1}^{n} X_{ip} $
<p>
the sum \( \sum_{i=0}^{n-1} X_{ij} \)
can be rewritten as
$$
\sum_{i=1}^{n} (X_{ip} - \frac{1}{n}\sum_{i=1}^{n} X_{ip}) = \sum_{i=1}^{n} X_{ip} - \sum_{i=1}^{n} \frac{1}{n} \sum_{i=1}^{n}X_{ip},
\sum_{i=0}^{n-1} \left(X_{ij} - \frac{1}{n}\sum_{i=0}^{n-1} X_{ij}) = \sum_{i=0}^{n-1} X_{ij} - \sum_{i=0}^{n-1} \frac{1}{n} \sum_{i=0}^{n-1}X_{ij},
$$
resulting in
$$
\sum_{i=1}^{n} X_{ip} - n \frac{1}{n} \sum_{i=1}^{n}X_{ip} = 0.
\sum_{i=0}^{n-1} X_{ij} - n \frac{1}{n} \sum_{i=0}^{n-1}X_{ij} = 0.
$$
<p>
Finally we have
$$
n\beta_0 = \sum_{i=1}^{n} y_i - \sum_{p=1}^P\beta_p \sum_{i=1}^{n} X_{ip},
n\beta_0 = \sum_{i=0}^{n-1} y_i - \sum_{j=1}^{p-1}\beta_j \sum_{i=0}^{n-1} X_{ij},
$$
or
$$
\beta_0 = \frac{1}{n}\sum_{i=1}^{n} y_i = y_{average}.
\beta_0 = \frac{1}{n}\sum_{i=0}^{n-1} y_i = \overline{\boldsymbol{y}},
$$
the average value of \( \boldsymbol{y] \).
<p>
Replacing \( y_i \) with \( y_i - \beta_0 = y_i - y_{average} \) in the loss function will give us (in vector-matrix disguise)
Replacing \( y_i \) with \( y_i - \beta_0 = y_i - \overline{\boldsymbol{y}} \) in the cost function will give us (in vector-matrix disguise)
$$
C(\boldsymbol{\beta}) = (\boldsymbol{\tilde{y}} - \tilde{X}\boldsymbol{\beta})^T(\boldsymbol{\tilde{y}} - \tilde{X}\boldsymbol{\beta}) + \lambda \boldsymbol{\beta}^T\boldsymbol{\beta},
$$
@@ -835,9 +831,17 @@ which has the solution
<p>
\( \beta = (\tilde{X}^T\tilde{X} + \lambda I)^{-1}\tilde{X}^T\boldsymbol{\tilde{y}} \).
where \( \boldsymbol{\tilde{y}} = \boldsymbol{y} - y_{average} \)
where \( \boldsymbol{\tilde{y}} = \boldsymbol{y} - \overline{\boldsymbol{y}} \)
and \( \tilde{X}_{ij} = X_{ij} - \frac{1}{n}\sum_{k=1}^{n-1}X_{kj} \).
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="code-examples">Code Examples </h2>
<p>
Armed with this wisdom, we attempt first simply set the intercept eqault to <b>False</b> in our implementation of Ridge regression for a vanilla data set.
<p>
<!-- code=python (!bc pycod) typeset with pygments style "perldoc" -->
@@ -847,8 +851,6 @@ and \( \tilde{X}_{ij} = X_{ij} - \frac{1}{n}\sum_{k=1}^{n-1}X_{kj} \).
<span style="color: #8B008B; font-weight: bold">from</span> <span style="color: #008b45; text-decoration: underline">sklearn.model_selection</span> <span style="color: #8B008B; font-weight: bold">import</span> train_test_split
<span style="color: #8B008B; font-weight: bold">from</span> <span style="color: #008b45; text-decoration: underline">sklearn</span> <span style="color: #8B008B; font-weight: bold">import</span> linear_model
<span style="color: #8B008B; font-weight: bold">def</span> <span style="color: #008b45">R2</span>(y_data, y_model):
<span style="color: #8B008B; font-weight: bold">return</span> <span style="color: #B452CD">1</span> - np.sum((y_data - y_model) ** <span style="color: #B452CD">2</span>) / np.sum((y_data - np.mean(y_data)) ** <span style="color: #B452CD">2</span>)
<span style="color: #8B008B; font-weight: bold">def</span> <span style="color: #008b45">MSE</span>(y_data,y_model):
n = np.size(y_model)
<span style="color: #8B008B; font-weight: bold">return</span> np.sum((y_data-y_model)**<span style="color: #B452CD">2</span>)/n
@@ -864,42 +866,29 @@ y = np.exp(-x**<span style="color: #B452CD">2</span>) + <span style="color: #B45
Maxpolydegree = <span style="color: #B452CD">20</span>
X = np.zeros((n,Maxpolydegree))
We include explicitely the intercpt column
X[:,<span style="color: #B452CD">0</span>] = <span style="color: #B452CD">1.0</span>
<span style="color: #8B008B; font-weight: bold">for</span> polydegree <span style="color: #8B008B">in</span> <span style="color: #658b00">range</span>(<span style="color: #B452CD">1</span>, Maxpolydegree):
<span style="color: #8B008B; font-weight: bold">for</span> degree <span style="color: #8B008B">in</span> <span style="color: #658b00">range</span>(polydegree):
X[:,degree] = x**degree
<span style="color: #8B008B; font-weight: bold">for</span> degree <span style="color: #8B008B">in</span> <span style="color: #658b00">range</span>(Maxpolydegree):
X[:,degree] = x**degree
<span style="color: #228B22"># We split the data in test and training data</span>
X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=<span style="color: #B452CD">0.2</span>)
<span style="color: #228B22"># matrix inversion to find beta</span>
OLSbeta = np.linalg.pinv(X_train.T @ X_train) @ X_train.T @ y_train
<span style="color: #658b00">print</span>(OLSbeta)
<span style="color: #228B22"># and then make the prediction</span>
ytildeOLS = X_train @ OLSbeta
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Training MSE for OLS&quot;</span>)
<span style="color: #658b00">print</span>(MSE(y_train,ytildeOLS))
ypredictOLS = X_test @ OLSbeta
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Test MSE OLS&quot;</span>)
<span style="color: #658b00">print</span>(MSE(y_test,ypredictOLS))
p = <span style="color: #658b00">len</span>(OLSbeta)
p = Maxpolydegree
I = np.eye(p,p)
<span style="color: #228B22"># Decide which values of lambda to use</span>
nlambdas = <span style="color: #B452CD">4</span>
MSEOwnRidgePredict = np.zeros(nlambdas)
MSEOwnRidgeTrain = np.zeros(nlambdas)
MSERidgePredict = np.zeros(nlambdas)
MSERidgeTrain = np.zeros(nlambdas)
lambdas = np.logspace(-<span style="color: #B452CD">4</span>, <span style="color: #B452CD">4</span>, nlambdas)
<span style="color: #8B008B; font-weight: bold">for</span> i <span style="color: #8B008B">in</span> <span style="color: #658b00">range</span>(nlambdas):
lmb = lambdas[i]
OwnRidgeBeta = np.linalg.pinv(X_train.T @ X_train+lmb*I) @ X_train.T @ y_train
<span style="color: #228B22"># include lasso using Scikit-Learn</span>
<span style="color: #228B22"># Note: we include the intercept</span>
<span style="color: #228B22"># Note: we include the intercept column and no scaling</span>
RegRidge = linear_model.Ridge(lmb,fit_intercept=<span style="color: #8B008B; font-weight: bold">False</span>)
RegRidge.fit(X_train,y_train)
<span style="color: #228B22"># and then make the prediction</span>
@@ -908,18 +897,14 @@ lambdas = np.logspace(-<span style="color: #B452CD">4</span>, <span style="color
ytildeRidge = RegRidge.predict(X_train)
ypredictRidge = RegRidge.predict(X_test)
MSEOwnRidgePredict[i] = MSE(y_test,ypredictOwnRidge)
MSEOwnRidgeTrain[i] = MSE(y_train,ytildeOwnRidge)
MSERidgePredict[i] = MSE(y_test,ypredictRidge)
MSERidgeTrain[i] = MSE(y_train,ytildeRidge)
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Beta values for own Ridge implementation&quot;</span>)
<span style="color: #658b00">print</span>(OwnRidgeBeta)
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Beta values for Scikit-Learn Ridge implementation&quot;</span>)
<span style="color: #658b00">print</span>(RegRidge.coef_)
<span style="color: #228B22"># Now plot the results</span>
plt.figure()
plt.plot(np.log10(lambdas), MSEOwnRidgeTrain, <span style="color: #CD5555">&#39;b&#39;</span>, label = <span style="color: #CD5555">&#39;MSE Ridge train&#39;</span>)
plt.plot(np.log10(lambdas), MSEOwnRidgePredict, <span style="color: #CD5555">&#39;r&#39;</span>, label = <span style="color: #CD5555">&#39;MSE Ridge Test&#39;</span>)
plt.plot(np.log10(lambdas), MSERidgeTrain, <span style="color: #CD5555">&#39;y&#39;</span>, label = <span style="color: #CD5555">&#39;MSE Ridge train&#39;</span>)
plt.plot(np.log10(lambdas), MSERidgePredict, <span style="color: #CD5555">&#39;g&#39;</span>, label = <span style="color: #CD5555">&#39;MSE Ridge Test&#39;</span>)
plt.xlabel(<span style="color: #CD5555">&#39;log10(lambda)&#39;</span>)
@@ -928,6 +913,17 @@ plt.legend()
plt.show()
</pre></div>
<p>
The results here agree when we force <b>Scikit-Learn</b>'s Ridge function to include the first column in our design matrix.
The problem however is that can easily lead to a larger mean-squared error!
<p>
Let us see how we can change this code by zero centering.
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="taking-out-the-mean">Taking out the mean </h2>
<p>
<!-- code=python (!bc pycod) typeset with pygments style "perldoc" -->
<div class="highlight" style="background: #eeeedd"><pre style="line-height: 125%;"><span></span><span style="color: #8B008B; font-weight: bold">import</span> <span style="color: #008b45; text-decoration: underline">numpy</span> <span style="color: #8B008B; font-weight: bold">as</span> <span style="color: #008b45; text-decoration: underline">np</span>
@@ -937,13 +933,9 @@ plt.show()
<span style="color: #8B008B; font-weight: bold">from</span> <span style="color: #008b45; text-decoration: underline">sklearn</span> <span style="color: #8B008B; font-weight: bold">import</span> linear_model
<span style="color: #8B008B; font-weight: bold">from</span> <span style="color: #008b45; text-decoration: underline">sklearn.preprocessing</span> <span style="color: #8B008B; font-weight: bold">import</span> StandardScaler
<span style="color: #8B008B; font-weight: bold">def</span> <span style="color: #008b45">R2</span>(y_data, y_model):
<span style="color: #8B008B; font-weight: bold">return</span> <span style="color: #B452CD">1</span> - np.sum((y_data - y_model) ** <span style="color: #B452CD">2</span>) / np.sum((y_data - np.mean(y_data)) ** <span style="color: #B452CD">2</span>)
<span style="color: #8B008B; font-weight: bold">def</span> <span style="color: #008b45">MSE</span>(y_data,y_model):
n = np.size(y_model)
<span style="color: #8B008B; font-weight: bold">return</span> np.sum((y_data-y_model)**<span style="color: #B452CD">2</span>)/n
<span style="color: #228B22"># A seed just to ensure that the random numbers are the same for every run.</span>
<span style="color: #228B22"># Useful for eventual debugging.</span>
np.random.seed(<span style="color: #B452CD">315</span>)
@@ -952,15 +944,12 @@ n = <span style="color: #B452CD">100</span>
x = np.random.rand(n)
y = np.exp(-x**<span style="color: #B452CD">2</span>) + <span style="color: #B452CD">1.5</span> * np.exp(-(x-<span style="color: #B452CD">2</span>)**<span style="color: #B452CD">2</span>)
Maxpolydegree = <span style="color: #B452CD">5</span>
Maxpolydegree = <span style="color: #B452CD">20</span>
X = np.zeros((n,Maxpolydegree-<span style="color: #B452CD">1</span>))
<span style="color: #8B008B; font-weight: bold">for</span> degree <span style="color: #8B008B">in</span> <span style="color: #658b00">range</span>(<span style="color: #B452CD">1</span>,Maxpolydegree): <span style="color: #228B22">#No intercept column</span>
X[:,degree-<span style="color: #B452CD">1</span>] = x**(degree)
<span style="color: #228B22"># We split the data in test and training data</span>
X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=<span style="color: #B452CD">0.2</span>)
@@ -970,11 +959,13 @@ X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=<span style=
<span style="color: #228B22">#For our own implementation, we will need to deal with the intercept by centering the design matrix and the target variable</span>
X_train_mean = np.mean(X_train,axis=<span style="color: #B452CD">0</span>)
X_train_scaled = X_train - X_train_mean <span style="color: #228B22">#Center by removing mean from each feature</span>
<span style="color: #228B22">#Center by removing mean from each feature</span>
X_train_scaled = X_train - X_train_mean
X_test_scaled = X_test - X_train_mean
y_scaler = np.mean(y_train) <span style="color: #228B22">#The model intercept (called y_scaler) is given by the mean of target variable (IF X is centered)</span>
y_train_scaled = y_train - y_scaler <span style="color: #228B22">#Remove the intercept from the training data.</span>
<span style="color: #228B22">#The model intercept (called y_scaler) is given by the mean of target variable (IF X is centered)</span>
<span style="color: #228B22">#Remove the intercept from the training data.</span>
y_scaler = np.mean(y_train)
y_train_scaled = y_train - y_scaler
p = Maxpolydegree-<span style="color: #B452CD">1</span>
@@ -989,25 +980,20 @@ lambdas = np.logspace(-<span style="color: #B452CD">4</span>, <span style="color
lmb = lambdas[i]
OwnRidgeBeta = np.linalg.pinv(X_train_scaled.T @ X_train_scaled+lmb*I) @ X_train_scaled.T @ (y_train_scaled)
intercept_ = y_scaler - X_train_mean<span style="color: #707a7c">@OwnRidgeBeta</span> <span style="color: #228B22">#The intercept can be shifted so the model can predict on uncentered data</span>
ypredictOwnRidge = X_test @ OwnRidgeBeta + intercept_ <span style="color: #228B22">#Add intercept to prediction</span>
<span style="color: #228B22">#Add intercept to prediction</span>
ypredictOwnRidge = X_test @ OwnRidgeBeta + intercept_
<span style="color: #228B22">#EQUIVALENT PREDICTION:</span>
ypredictOwnRidge = X_test_scaled @ OwnRidgeBeta + y_scaler <span style="color: #228B22">#Add intercept to prediction</span>
<span style="color: #228B22">#Add intercept to prediction</span>
ypredictOwnRidge = X_test_scaled @ OwnRidgeBeta + y_scaler
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Values for own Ridge prediction&quot;</span>)
<span style="color: #658b00">print</span>(ypredictOwnRidge)
RegRidge = linear_model.Ridge(lmb)
RegRidge.fit(X_train,y_train)
ypredictRidge = RegRidge.predict(X_test)
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Values for SL Ridge prediction&quot;</span>)
<span style="color: #658b00">print</span>(ypredictRidge)
MSEOwnRidgePredict[i] = MSE(y_test,ypredictOwnRidge)
MSERidgePredict[i] = MSE(y_test,ypredictRidge)
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Beta values for own Ridge implementation&quot;</span>)
<span style="color: #658b00">print</span>(OwnRidgeBeta) <span style="color: #228B22">#Intercept is given by mean of target variable</span>
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&quot;Beta values for Scikit-Learn Ridge implementation&quot;</span>)
@@ -1017,14 +1003,10 @@ lambdas = np.logspace(-<span style="color: #B452CD">4</span>, <span style="color
<span style="color: #658b00">print</span>(<span style="color: #CD5555">&#39;Intercept from Scikit-Learn Ridge implementation&#39;</span>)
<span style="color: #658b00">print</span>(RegRidge.intercept_)
<span style="color: #228B22"># Now plot the results</span>
plt.figure()
plt.plot(np.log10(lambdas), MSEOwnRidgePredict, <span style="color: #CD5555">&#39;b--&#39;</span>, label = <span style="color: #CD5555">&#39;MSE own Ridge Test&#39;</span>)
plt.plot(np.log10(lambdas), MSERidgePredict, <span style="color: #CD5555">&#39;g--&#39;</span>, label = <span style="color: #CD5555">&#39;MSE SL Ridge Test&#39;</span>)
plt.xlabel(<span style="color: #CD5555">&#39;log10(lambda)&#39;</span>)
plt.ylabel(<span style="color: #CD5555">&#39;MSE&#39;</span>)
plt.legend()
+65 -83
View File
@@ -99,10 +99,13 @@ div { text-align: justify; text-justify: inter-word; }
2,
None,
'linear-regression-code-intercept-handling-first'),
('What does centering mean mathematically?',
('What does centering (subtracting the mean values) mean '
'mathematically?',
2,
None,
'what-does-centering-mean-mathematically'),
'what-does-centering-subtracting-the-mean-values-mean-mathematically'),
('Code Examples', 2, None, 'code-examples'),
('Taking out the mean', 2, None, 'taking-out-the-mean'),
('More complicated Example: The Ising model',
2,
None,
@@ -621,14 +624,16 @@ Furthermore, in for example Ridge and Lasso regression, the solutions
If our predictors&#160;represent different&#160;scales, then it is important to
standardize the design matrix \( \boldsymbol{X} \) by subtracting the mean of each
column from the corresponding column and dividing the column with its
standard deviation.
standard deviation. Most machine learning libraries do this as a deafult. This means that if you compare your code with the results from a given library,
the results may differ. Tracing back the differences may often lead to an increased confusion.
<p>
The
<a href="https://scikit-learn.org/stable/modules/generated/sklearn.preprocessing.StandardScaler.html" target="_blank">Standadscaler</a>
function in <b>Scikit-Learn</b> does this for us. For the data sets we
have been studying in our various examples, the data are in many cases
already scaled and there is no need to scale them.
already scaled and there is no need to scale them. You as a user of different machine learning algorithms, should always perform a
survey of your data, with a critical assessment of them in case you need to scale the data.
<p>
If you need to scale the data, not doing so will give an <em>unfair</em>
@@ -677,7 +682,7 @@ y_pred <span style="color: #666666">=</span> y_pred <span style="color: #666666"
<h2 id="linear-regression-code-intercept-handling-first">Linear Regression code, Intercept handling first </h2>
<p>
This code shows a simple first-order fit to a data set using the above transformed data, where we consider the role of the intercept first, by either excluding it or including it (<em>code example thanks to &#216;yvind Sigmundson Sch&#248;yen</em>)
This code shows a simple first-order fit to a data set using the above transformed data, where we consider the role of the intercept first, by either excluding it or including it (<em>code example thanks to &#216;yvind Sigmundson Sch&#248;yen</em>). Here our scaling of the data is done by subtracting the mean values only.
<p>
@@ -756,81 +761,72 @@ plt<span style="color: #666666">.</span>show()
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="what-does-centering-mean-mathematically">What does centering mean mathematically? </h2>
Here is a mathematical explanation of the&#160;zero centering:
<h2 id="what-does-centering-subtracting-the-mean-values-mean-mathematically">What does centering (subtracting the mean values) mean mathematically? </h2>
<p>
The cost/loss function for Ridge regression is:
Let us try to understand what this may imply mathematically when we subtract the mean values, also known as <em>zero centering</em>. To catch many birds with just one stone, we will focus on Ridge regression.
<p>
The cost/loss function for Ridge regression is
$$
C(\beta_0, \beta_1, ... , \beta_P) = \sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip}\beta_p)^2 + \lambda \sum_{p=1}^P \beta_p^2.
C(\beta_0, \beta_1, ... , \beta_{p-1}) = \sum_{i=0}^{n} \left(y_i - \beta_0 - \sum_{j=1}^{p-1} X_{ij}\beta_j\right)^2 + \lambda \sum_{j=1}^{p-1} \beta_i^2.
$$
<p>
Notice that the intercept is left out of the \( L_2 \) regularization term. The design matrix
Note that the intercept term $\beta_0$is left out of the \( L_2 \) regularization term. The design matrix
\( X \) does in this case not contain any intercept column. We want
$$
\frac{\partial L}{\partial \beta_j} = 0,
\frac{\partial C}{\partial \beta_j} = 0,
$$
<p>
for all \( j \), so lets start with \( \beta_0 \). This means that we have
for all \( j \), so let us start with \( \beta_0 \). This means that we have
$$
\frac{\partial L}{\partial \beta_0} = -2\sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip} \beta_p).
$$
<p>
We want to solve
$$
-2\sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip} \beta_p) = 0,
\frac{\partial C}{\partial \beta_0} = -2\sum_{i=0}^{n-1} \left(y_i - \beta_0 - \sum_{j=1}^{p-1} X_{ij} \beta_j\right),
$$
<p>
which gives
$$
\sum_{i=1}^{n} \beta_0 = \sum_{i=1}^{n}y_i - \sum_{i=1}^{n} \sum_{p=1}^P X_{ip} \beta_p,
\sum_{i=0}^{n-1} \beta_0 = \sum_{i=0}^{n-1}y_i - \sum_{i=0}^{n-1} \sum_{j=1}^{p-1} X_{ij} \beta_j.
$$
<p>
or
$ n\beta_0 = \sum_{i=1}^{n} y_i - \sum_{p=1}^P\beta_p \sum_{i=1}^{n} X_{ip}$.
<p>
If we assume that every column of \( X \) is centered, whic we can do by subtracting the mean,
If we assume that every column of \( \boldsymbol{X} \) is centered, which we can do by subtracting the mean,
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span>X <span style="color: #666666">=</span> X <span style="color: #666666">-</span> np<span style="color: #666666">.</span>mean(X,axis<span style="color: #666666">=0</span>)
</pre></div>
<p>
the sum $ \sum_{i=1}^{n} X_{ip} $
<p>
the sum \( \sum_{i=0}^{n-1} X_{ij} \)
can be rewritten as
$$
\sum_{i=1}^{n} (X_{ip} - \frac{1}{n}\sum_{i=1}^{n} X_{ip}) = \sum_{i=1}^{n} X_{ip} - \sum_{i=1}^{n} \frac{1}{n} \sum_{i=1}^{n}X_{ip},
\sum_{i=0}^{n-1} \left(X_{ij} - \frac{1}{n}\sum_{i=0}^{n-1} X_{ij}) = \sum_{i=0}^{n-1} X_{ij} - \sum_{i=0}^{n-1} \frac{1}{n} \sum_{i=0}^{n-1}X_{ij},
$$
resulting in
$$
\sum_{i=1}^{n} X_{ip} - n \frac{1}{n} \sum_{i=1}^{n}X_{ip} = 0.
\sum_{i=0}^{n-1} X_{ij} - n \frac{1}{n} \sum_{i=0}^{n-1}X_{ij} = 0.
$$
<p>
Finally we have
$$
n\beta_0 = \sum_{i=1}^{n} y_i - \sum_{p=1}^P\beta_p \sum_{i=1}^{n} X_{ip},
n\beta_0 = \sum_{i=0}^{n-1} y_i - \sum_{j=1}^{p-1}\beta_j \sum_{i=0}^{n-1} X_{ij},
$$
or
$$
\beta_0 = \frac{1}{n}\sum_{i=1}^{n} y_i = y_{average}.
\beta_0 = \frac{1}{n}\sum_{i=0}^{n-1} y_i = \overline{\boldsymbol{y}},
$$
the average value of \( \boldsymbol{y] \).
<p>
Replacing \( y_i \) with \( y_i - \beta_0 = y_i - y_{average} \) in the loss function will give us (in vector-matrix disguise)
Replacing \( y_i \) with \( y_i - \beta_0 = y_i - \overline{\boldsymbol{y}} \) in the cost function will give us (in vector-matrix disguise)
$$
C(\boldsymbol{\beta}) = (\boldsymbol{\tilde{y}} - \tilde{X}\boldsymbol{\beta})^T(\boldsymbol{\tilde{y}} - \tilde{X}\boldsymbol{\beta}) + \lambda \boldsymbol{\beta}^T\boldsymbol{\beta},
$$
@@ -840,9 +836,17 @@ which has the solution
<p>
\( \beta = (\tilde{X}^T\tilde{X} + \lambda I)^{-1}\tilde{X}^T\boldsymbol{\tilde{y}} \).
where \( \boldsymbol{\tilde{y}} = \boldsymbol{y} - y_{average} \)
where \( \boldsymbol{\tilde{y}} = \boldsymbol{y} - \overline{\boldsymbol{y}} \)
and \( \tilde{X}_{ij} = X_{ij} - \frac{1}{n}\sum_{k=1}^{n-1}X_{kj} \).
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="code-examples">Code Examples </h2>
<p>
Armed with this wisdom, we attempt first simply set the intercept eqault to <b>False</b> in our implementation of Ridge regression for a vanilla data set.
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
@@ -852,8 +856,6 @@ and \( \tilde{X}_{ij} = X_{ij} - \frac{1}{n}\sum_{k=1}^{n-1}X_{kj} \).
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.model_selection</span> <span style="color: #008000; font-weight: bold">import</span> train_test_split
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn</span> <span style="color: #008000; font-weight: bold">import</span> linear_model
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">R2</span>(y_data, y_model):
<span style="color: #008000; font-weight: bold">return</span> <span style="color: #666666">1</span> <span style="color: #666666">-</span> np<span style="color: #666666">.</span>sum((y_data <span style="color: #666666">-</span> y_model) <span style="color: #666666">**</span> <span style="color: #666666">2</span>) <span style="color: #666666">/</span> np<span style="color: #666666">.</span>sum((y_data <span style="color: #666666">-</span> np<span style="color: #666666">.</span>mean(y_data)) <span style="color: #666666">**</span> <span style="color: #666666">2</span>)
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">MSE</span>(y_data,y_model):
n <span style="color: #666666">=</span> np<span style="color: #666666">.</span>size(y_model)
<span style="color: #008000; font-weight: bold">return</span> np<span style="color: #666666">.</span>sum((y_data<span style="color: #666666">-</span>y_model)<span style="color: #666666">**2</span>)<span style="color: #666666">/</span>n
@@ -869,42 +871,29 @@ y <span style="color: #666666">=</span> np<span style="color: #666666">.</span>e
Maxpolydegree <span style="color: #666666">=</span> <span style="color: #666666">20</span>
X <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros((n,Maxpolydegree))
We include explicitely the intercpt column
X[:,<span style="color: #666666">0</span>] <span style="color: #666666">=</span> <span style="color: #666666">1.0</span>
<span style="color: #008000; font-weight: bold">for</span> polydegree <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(<span style="color: #666666">1</span>, Maxpolydegree):
<span style="color: #008000; font-weight: bold">for</span> degree <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(polydegree):
X[:,degree] <span style="color: #666666">=</span> x<span style="color: #666666">**</span>degree
<span style="color: #008000; font-weight: bold">for</span> degree <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(Maxpolydegree):
X[:,degree] <span style="color: #666666">=</span> x<span style="color: #666666">**</span>degree
<span style="color: #408080; font-style: italic"># We split the data in test and training data</span>
X_train, X_test, y_train, y_test <span style="color: #666666">=</span> train_test_split(X, y, test_size<span style="color: #666666">=0.2</span>)
<span style="color: #408080; font-style: italic"># matrix inversion to find beta</span>
OLSbeta <span style="color: #666666">=</span> np<span style="color: #666666">.</span>linalg<span style="color: #666666">.</span>pinv(X_train<span style="color: #666666">.</span>T <span style="color: #666666">@</span> X_train) <span style="color: #666666">@</span> X_train<span style="color: #666666">.</span>T <span style="color: #666666">@</span> y_train
<span style="color: #008000">print</span>(OLSbeta)
<span style="color: #408080; font-style: italic"># and then make the prediction</span>
ytildeOLS <span style="color: #666666">=</span> X_train <span style="color: #666666">@</span> OLSbeta
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Training MSE for OLS&quot;</span>)
<span style="color: #008000">print</span>(MSE(y_train,ytildeOLS))
ypredictOLS <span style="color: #666666">=</span> X_test <span style="color: #666666">@</span> OLSbeta
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Test MSE OLS&quot;</span>)
<span style="color: #008000">print</span>(MSE(y_test,ypredictOLS))
p <span style="color: #666666">=</span> <span style="color: #008000">len</span>(OLSbeta)
p <span style="color: #666666">=</span> Maxpolydegree
I <span style="color: #666666">=</span> np<span style="color: #666666">.</span>eye(p,p)
<span style="color: #408080; font-style: italic"># Decide which values of lambda to use</span>
nlambdas <span style="color: #666666">=</span> <span style="color: #666666">4</span>
MSEOwnRidgePredict <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
MSEOwnRidgeTrain <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
MSERidgePredict <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
MSERidgeTrain <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros(nlambdas)
lambdas <span style="color: #666666">=</span> np<span style="color: #666666">.</span>logspace(<span style="color: #666666">-4</span>, <span style="color: #666666">4</span>, nlambdas)
<span style="color: #008000; font-weight: bold">for</span> i <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(nlambdas):
lmb <span style="color: #666666">=</span> lambdas[i]
OwnRidgeBeta <span style="color: #666666">=</span> np<span style="color: #666666">.</span>linalg<span style="color: #666666">.</span>pinv(X_train<span style="color: #666666">.</span>T <span style="color: #666666">@</span> X_train<span style="color: #666666">+</span>lmb<span style="color: #666666">*</span>I) <span style="color: #666666">@</span> X_train<span style="color: #666666">.</span>T <span style="color: #666666">@</span> y_train
<span style="color: #408080; font-style: italic"># include lasso using Scikit-Learn</span>
<span style="color: #408080; font-style: italic"># Note: we include the intercept</span>
<span style="color: #408080; font-style: italic"># Note: we include the intercept column and no scaling</span>
RegRidge <span style="color: #666666">=</span> linear_model<span style="color: #666666">.</span>Ridge(lmb,fit_intercept<span style="color: #666666">=</span><span style="color: #008000; font-weight: bold">False</span>)
RegRidge<span style="color: #666666">.</span>fit(X_train,y_train)
<span style="color: #408080; font-style: italic"># and then make the prediction</span>
@@ -913,18 +902,14 @@ lambdas <span style="color: #666666">=</span> np<span style="color: #666666">.</
ytildeRidge <span style="color: #666666">=</span> RegRidge<span style="color: #666666">.</span>predict(X_train)
ypredictRidge <span style="color: #666666">=</span> RegRidge<span style="color: #666666">.</span>predict(X_test)
MSEOwnRidgePredict[i] <span style="color: #666666">=</span> MSE(y_test,ypredictOwnRidge)
MSEOwnRidgeTrain[i] <span style="color: #666666">=</span> MSE(y_train,ytildeOwnRidge)
MSERidgePredict[i] <span style="color: #666666">=</span> MSE(y_test,ypredictRidge)
MSERidgeTrain[i] <span style="color: #666666">=</span> MSE(y_train,ytildeRidge)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Beta values for own Ridge implementation&quot;</span>)
<span style="color: #008000">print</span>(OwnRidgeBeta)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Beta values for Scikit-Learn Ridge implementation&quot;</span>)
<span style="color: #008000">print</span>(RegRidge<span style="color: #666666">.</span>coef_)
<span style="color: #408080; font-style: italic"># Now plot the results</span>
plt<span style="color: #666666">.</span>figure()
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSEOwnRidgeTrain, <span style="color: #BA2121">&#39;b&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE Ridge train&#39;</span>)
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSEOwnRidgePredict, <span style="color: #BA2121">&#39;r&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE Ridge Test&#39;</span>)
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSERidgeTrain, <span style="color: #BA2121">&#39;y&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE Ridge train&#39;</span>)
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSERidgePredict, <span style="color: #BA2121">&#39;g&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE Ridge Test&#39;</span>)
plt<span style="color: #666666">.</span>xlabel(<span style="color: #BA2121">&#39;log10(lambda)&#39;</span>)
@@ -933,6 +918,17 @@ plt<span style="color: #666666">.</span>legend()
plt<span style="color: #666666">.</span>show()
</pre></div>
<p>
The results here agree when we force <b>Scikit-Learn</b>'s Ridge function to include the first column in our design matrix.
The problem however is that can easily lead to a larger mean-squared error!
<p>
Let us see how we can change this code by zero centering.
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="taking-out-the-mean">Taking out the mean </h2>
<p>
<!-- code=python (!bc pycod) typeset with pygments style "default" -->
<div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%;"><span></span><span style="color: #008000; font-weight: bold">import</span> <span style="color: #0000FF; font-weight: bold">numpy</span> <span style="color: #008000; font-weight: bold">as</span> <span style="color: #0000FF; font-weight: bold">np</span>
@@ -942,13 +938,9 @@ plt<span style="color: #666666">.</span>show()
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn</span> <span style="color: #008000; font-weight: bold">import</span> linear_model
<span style="color: #008000; font-weight: bold">from</span> <span style="color: #0000FF; font-weight: bold">sklearn.preprocessing</span> <span style="color: #008000; font-weight: bold">import</span> StandardScaler
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">R2</span>(y_data, y_model):
<span style="color: #008000; font-weight: bold">return</span> <span style="color: #666666">1</span> <span style="color: #666666">-</span> np<span style="color: #666666">.</span>sum((y_data <span style="color: #666666">-</span> y_model) <span style="color: #666666">**</span> <span style="color: #666666">2</span>) <span style="color: #666666">/</span> np<span style="color: #666666">.</span>sum((y_data <span style="color: #666666">-</span> np<span style="color: #666666">.</span>mean(y_data)) <span style="color: #666666">**</span> <span style="color: #666666">2</span>)
<span style="color: #008000; font-weight: bold">def</span> <span style="color: #0000FF">MSE</span>(y_data,y_model):
n <span style="color: #666666">=</span> np<span style="color: #666666">.</span>size(y_model)
<span style="color: #008000; font-weight: bold">return</span> np<span style="color: #666666">.</span>sum((y_data<span style="color: #666666">-</span>y_model)<span style="color: #666666">**2</span>)<span style="color: #666666">/</span>n
<span style="color: #408080; font-style: italic"># A seed just to ensure that the random numbers are the same for every run.</span>
<span style="color: #408080; font-style: italic"># Useful for eventual debugging.</span>
np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>seed(<span style="color: #666666">315</span>)
@@ -957,15 +949,12 @@ n <span style="color: #666666">=</span> <span style="color: #666666">100</span>
x <span style="color: #666666">=</span> np<span style="color: #666666">.</span>random<span style="color: #666666">.</span>rand(n)
y <span style="color: #666666">=</span> np<span style="color: #666666">.</span>exp(<span style="color: #666666">-</span>x<span style="color: #666666">**2</span>) <span style="color: #666666">+</span> <span style="color: #666666">1.5</span> <span style="color: #666666">*</span> np<span style="color: #666666">.</span>exp(<span style="color: #666666">-</span>(x<span style="color: #666666">-2</span>)<span style="color: #666666">**2</span>)
Maxpolydegree <span style="color: #666666">=</span> <span style="color: #666666">5</span>
Maxpolydegree <span style="color: #666666">=</span> <span style="color: #666666">20</span>
X <span style="color: #666666">=</span> np<span style="color: #666666">.</span>zeros((n,Maxpolydegree<span style="color: #666666">-1</span>))
<span style="color: #008000; font-weight: bold">for</span> degree <span style="color: #AA22FF; font-weight: bold">in</span> <span style="color: #008000">range</span>(<span style="color: #666666">1</span>,Maxpolydegree): <span style="color: #408080; font-style: italic">#No intercept column</span>
X[:,degree<span style="color: #666666">-1</span>] <span style="color: #666666">=</span> x<span style="color: #666666">**</span>(degree)
<span style="color: #408080; font-style: italic"># We split the data in test and training data</span>
X_train, X_test, y_train, y_test <span style="color: #666666">=</span> train_test_split(X, y, test_size<span style="color: #666666">=0.2</span>)
@@ -975,11 +964,13 @@ X_train, X_test, y_train, y_test <span style="color: #666666">=</span> train_tes
<span style="color: #408080; font-style: italic">#For our own implementation, we will need to deal with the intercept by centering the design matrix and the target variable</span>
X_train_mean <span style="color: #666666">=</span> np<span style="color: #666666">.</span>mean(X_train,axis<span style="color: #666666">=0</span>)
X_train_scaled <span style="color: #666666">=</span> X_train <span style="color: #666666">-</span> X_train_mean <span style="color: #408080; font-style: italic">#Center by removing mean from each feature</span>
<span style="color: #408080; font-style: italic">#Center by removing mean from each feature</span>
X_train_scaled <span style="color: #666666">=</span> X_train <span style="color: #666666">-</span> X_train_mean
X_test_scaled <span style="color: #666666">=</span> X_test <span style="color: #666666">-</span> X_train_mean
y_scaler <span style="color: #666666">=</span> np<span style="color: #666666">.</span>mean(y_train) <span style="color: #408080; font-style: italic">#The model intercept (called y_scaler) is given by the mean of target variable (IF X is centered)</span>
y_train_scaled <span style="color: #666666">=</span> y_train <span style="color: #666666">-</span> y_scaler <span style="color: #408080; font-style: italic">#Remove the intercept from the training data.</span>
<span style="color: #408080; font-style: italic">#The model intercept (called y_scaler) is given by the mean of target variable (IF X is centered)</span>
<span style="color: #408080; font-style: italic">#Remove the intercept from the training data.</span>
y_scaler <span style="color: #666666">=</span> np<span style="color: #666666">.</span>mean(y_train)
y_train_scaled <span style="color: #666666">=</span> y_train <span style="color: #666666">-</span> y_scaler
p <span style="color: #666666">=</span> Maxpolydegree<span style="color: #666666">-1</span>
@@ -994,25 +985,20 @@ lambdas <span style="color: #666666">=</span> np<span style="color: #666666">.</
lmb <span style="color: #666666">=</span> lambdas[i]
OwnRidgeBeta <span style="color: #666666">=</span> np<span style="color: #666666">.</span>linalg<span style="color: #666666">.</span>pinv(X_train_scaled<span style="color: #666666">.</span>T <span style="color: #666666">@</span> X_train_scaled<span style="color: #666666">+</span>lmb<span style="color: #666666">*</span>I) <span style="color: #666666">@</span> X_train_scaled<span style="color: #666666">.</span>T <span style="color: #666666">@</span> (y_train_scaled)
intercept_ <span style="color: #666666">=</span> y_scaler <span style="color: #666666">-</span> X_train_mean<span style="color: #AA22FF">@OwnRidgeBeta</span> <span style="color: #408080; font-style: italic">#The intercept can be shifted so the model can predict on uncentered data</span>
ypredictOwnRidge <span style="color: #666666">=</span> X_test <span style="color: #666666">@</span> OwnRidgeBeta <span style="color: #666666">+</span> intercept_ <span style="color: #408080; font-style: italic">#Add intercept to prediction</span>
<span style="color: #408080; font-style: italic">#Add intercept to prediction</span>
ypredictOwnRidge <span style="color: #666666">=</span> X_test <span style="color: #666666">@</span> OwnRidgeBeta <span style="color: #666666">+</span> intercept_
<span style="color: #408080; font-style: italic">#EQUIVALENT PREDICTION:</span>
ypredictOwnRidge <span style="color: #666666">=</span> X_test_scaled <span style="color: #666666">@</span> OwnRidgeBeta <span style="color: #666666">+</span> y_scaler <span style="color: #408080; font-style: italic">#Add intercept to prediction</span>
<span style="color: #408080; font-style: italic">#Add intercept to prediction</span>
ypredictOwnRidge <span style="color: #666666">=</span> X_test_scaled <span style="color: #666666">@</span> OwnRidgeBeta <span style="color: #666666">+</span> y_scaler
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Values for own Ridge prediction&quot;</span>)
<span style="color: #008000">print</span>(ypredictOwnRidge)
RegRidge <span style="color: #666666">=</span> linear_model<span style="color: #666666">.</span>Ridge(lmb)
RegRidge<span style="color: #666666">.</span>fit(X_train,y_train)
ypredictRidge <span style="color: #666666">=</span> RegRidge<span style="color: #666666">.</span>predict(X_test)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Values for SL Ridge prediction&quot;</span>)
<span style="color: #008000">print</span>(ypredictRidge)
MSEOwnRidgePredict[i] <span style="color: #666666">=</span> MSE(y_test,ypredictOwnRidge)
MSERidgePredict[i] <span style="color: #666666">=</span> MSE(y_test,ypredictRidge)
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Beta values for own Ridge implementation&quot;</span>)
<span style="color: #008000">print</span>(OwnRidgeBeta) <span style="color: #408080; font-style: italic">#Intercept is given by mean of target variable</span>
<span style="color: #008000">print</span>(<span style="color: #BA2121">&quot;Beta values for Scikit-Learn Ridge implementation&quot;</span>)
@@ -1022,14 +1008,10 @@ lambdas <span style="color: #666666">=</span> np<span style="color: #666666">.</
<span style="color: #008000">print</span>(<span style="color: #BA2121">&#39;Intercept from Scikit-Learn Ridge implementation&#39;</span>)
<span style="color: #008000">print</span>(RegRidge<span style="color: #666666">.</span>intercept_)
<span style="color: #408080; font-style: italic"># Now plot the results</span>
plt<span style="color: #666666">.</span>figure()
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSEOwnRidgePredict, <span style="color: #BA2121">&#39;b--&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE own Ridge Test&#39;</span>)
plt<span style="color: #666666">.</span>plot(np<span style="color: #666666">.</span>log10(lambdas), MSERidgePredict, <span style="color: #BA2121">&#39;g--&#39;</span>, label <span style="color: #666666">=</span> <span style="color: #BA2121">&#39;MSE SL Ridge Test&#39;</span>)
plt<span style="color: #666666">.</span>xlabel(<span style="color: #BA2121">&#39;log10(lambda)&#39;</span>)
plt<span style="color: #666666">.</span>ylabel(<span style="color: #BA2121">&#39;MSE&#39;</span>)
plt<span style="color: #666666">.</span>legend()
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@@ -382,13 +382,15 @@
"If our predictors represent different scales, then it is important to\n",
"standardize the design matrix $\\boldsymbol{X}$ by subtracting the mean of each\n",
"column from the corresponding column and dividing the column with its\n",
"standard deviation.\n",
"standard deviation. Most machine learning libraries do this as a deafult. This means that if you compare your code with the results from a given library,\n",
"the results may differ. Tracing back the differences may often lead to an increased confusion.\n",
"\n",
"The\n",
"[Standadscaler](https://scikit-learn.org/stable/modules/generated/sklearn.preprocessing.StandardScaler.html)\n",
"function in **Scikit-Learn** does this for us. For the data sets we\n",
"have been studying in our various examples, the data are in many cases\n",
"already scaled and there is no need to scale them.\n",
"already scaled and there is no need to scale them. You as a user of different machine learning algorithms, should always perform a\n",
"survey of your data, with a critical assessment of them in case you need to scale the data.\n",
"\n",
"If you need to scale the data, not doing so will give an *unfair*\n",
"penalization of the parameters since their magnitude depends on the\n",
@@ -440,7 +442,7 @@
"source": [
"## Linear Regression code, Intercept handling first\n",
"\n",
"This code shows a simple first-order fit to a data set using the above transformed data, where we consider the role of the intercept first, by either excluding it or including it (*code example thanks to Øyvind Sigmundson Schøyen*)"
"This code shows a simple first-order fit to a data set using the above transformed data, where we consider the role of the intercept first, by either excluding it or including it (*code example thanks to Øyvind Sigmundson Schøyen*). Here our scaling of the data is done by subtracting the mean values only."
]
},
{
@@ -528,13 +530,12 @@
"cell_type": "markdown",
"metadata": {},
"source": [
"## What does centering mean mathematically?\n",
"Here is a mathematical explanation of the zero centering:\n",
"## What does centering (subtracting the mean values) mean mathematically?\n",
"\n",
"\n",
"Let us try to understand what this may imply mathematically when we subtract the mean values, also known as *zero centering*. To catch many birds with just one stone, we will focus on Ridge regression.\n",
"\n",
"\n",
"The cost/loss function for Ridge regression is:"
"The cost/loss function for Ridge regression is"
]
},
{
@@ -542,7 +543,7 @@
"metadata": {},
"source": [
"$$\n",
"C(\\beta_0, \\beta_1, ... , \\beta_P) = \\sum_{i=1}^{n} (y_i - \\beta_0 - \\sum_{p=1}^P X_{ip}\\beta_p)^2 + \\lambda \\sum_{p=1}^P \\beta_p^2.\n",
"C(\\beta_0, \\beta_1, ... , \\beta_{p-1}) = \\sum_{i=0}^{n} \\left(y_i - \\beta_0 - \\sum_{j=1}^{p-1} X_{ij}\\beta_j\\right)^2 + \\lambda \\sum_{j=1}^{p-1} \\beta_i^2.\n",
"$$"
]
},
@@ -550,7 +551,7 @@
"cell_type": "markdown",
"metadata": {},
"source": [
"Notice that the intercept is left out of the $L_2$ regularization term. The design matrix\n",
"Note that the intercept term $\\beta_0$is left out of the $L_2$ regularization term. The design matrix\n",
"$X$ does in this case not contain any intercept column. We want"
]
},
@@ -559,7 +560,7 @@
"metadata": {},
"source": [
"$$\n",
"\\frac{\\partial L}{\\partial \\beta_j} = 0,\n",
"\\frac{\\partial C}{\\partial \\beta_j} = 0,\n",
"$$"
]
},
@@ -567,7 +568,7 @@
"cell_type": "markdown",
"metadata": {},
"source": [
"for all $j$, so lets start with $\\beta_0$. This means that we have"
"for all $j$, so let us start with $\\beta_0$. This means that we have"
]
},
{
@@ -575,23 +576,7 @@
"metadata": {},
"source": [
"$$\n",
"\\frac{\\partial L}{\\partial \\beta_0} = -2\\sum_{i=1}^{n} (y_i - \\beta_0 - \\sum_{p=1}^P X_{ip} \\beta_p).\n",
"$$"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"We want to solve"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"$$\n",
"-2\\sum_{i=1}^{n} (y_i - \\beta_0 - \\sum_{p=1}^P X_{ip} \\beta_p) = 0,\n",
"\\frac{\\partial C}{\\partial \\beta_0} = -2\\sum_{i=0}^{n-1} \\left(y_i - \\beta_0 - \\sum_{j=1}^{p-1} X_{ij} \\beta_j\\right),\n",
"$$"
]
},
@@ -607,7 +592,7 @@
"metadata": {},
"source": [
"$$\n",
"\\sum_{i=1}^{n} \\beta_0 = \\sum_{i=1}^{n}y_i - \\sum_{i=1}^{n} \\sum_{p=1}^P X_{ip} \\beta_p,\n",
"\\sum_{i=0}^{n-1} \\beta_0 = \\sum_{i=0}^{n-1}y_i - \\sum_{i=0}^{n-1} \\sum_{j=1}^{p-1} X_{ij} \\beta_j.\n",
"$$"
]
},
@@ -615,13 +600,7 @@
"cell_type": "markdown",
"metadata": {},
"source": [
"or\n",
"$ n\\beta_0 = \\sum_{i=1}^{n} y_i - \\sum_{p=1}^P\\beta_p \\sum_{i=1}^{n} X_{ip}$.\n",
"\n",
"\n",
"\n",
"\n",
"If we assume that every column of $X$ is centered, whic we can do by subtracting the mean,"
"If we assume that every column of $\\boldsymbol{X}$ is centered, which we can do by subtracting the mean,"
]
},
{
@@ -640,8 +619,7 @@
"cell_type": "markdown",
"metadata": {},
"source": [
"the sum $ \\sum_{i=1}^{n} X_{ip} $\n",
"\n",
"the sum $\\sum_{i=0}^{n-1} X_{ij}$\n",
"can be rewritten as"
]
},
@@ -650,7 +628,7 @@
"metadata": {},
"source": [
"$$\n",
"\\sum_{i=1}^{n} (X_{ip} - \\frac{1}{n}\\sum_{i=1}^{n} X_{ip}) = \\sum_{i=1}^{n} X_{ip} - \\sum_{i=1}^{n} \\frac{1}{n} \\sum_{i=1}^{n}X_{ip},\n",
"\\sum_{i=0}^{n-1} \\left(X_{ij} - \\frac{1}{n}\\sum_{i=0}^{n-1} X_{ij}) = \\sum_{i=0}^{n-1} X_{ij} - \\sum_{i=0}^{n-1} \\frac{1}{n} \\sum_{i=0}^{n-1}X_{ij},\n",
"$$"
]
},
@@ -666,7 +644,7 @@
"metadata": {},
"source": [
"$$\n",
"\\sum_{i=1}^{n} X_{ip} - n \\frac{1}{n} \\sum_{i=1}^{n}X_{ip} = 0.\n",
"\\sum_{i=0}^{n-1} X_{ij} - n \\frac{1}{n} \\sum_{i=0}^{n-1}X_{ij} = 0.\n",
"$$"
]
},
@@ -682,7 +660,7 @@
"metadata": {},
"source": [
"$$\n",
"n\\beta_0 = \\sum_{i=1}^{n} y_i - \\sum_{p=1}^P\\beta_p \\sum_{i=1}^{n} X_{ip},\n",
"n\\beta_0 = \\sum_{i=0}^{n-1} y_i - \\sum_{j=1}^{p-1}\\beta_j \\sum_{i=0}^{n-1} X_{ij},\n",
"$$"
]
},
@@ -698,7 +676,7 @@
"metadata": {},
"source": [
"$$\n",
"\\beta_0 = \\frac{1}{n}\\sum_{i=1}^{n} y_i = y_{average}.\n",
"\\beta_0 = \\frac{1}{n}\\sum_{i=0}^{n-1} y_i = \\overline{\\boldsymbol{y}},\n",
"$$"
]
},
@@ -706,7 +684,9 @@
"cell_type": "markdown",
"metadata": {},
"source": [
"Replacing $y_i$ with $y_i - \\beta_0 = y_i - y_{average}$ in the loss function will give us (in vector-matrix disguise)"
"the average value of $\\boldsymbol{y]$.\n",
"\n",
"Replacing $y_i$ with $y_i - \\beta_0 = y_i - \\overline{\\boldsymbol{y}}$ in the cost function will give us (in vector-matrix disguise)"
]
},
{
@@ -725,8 +705,12 @@
"which has the solution\n",
"\n",
"$\\beta = (\\tilde{X}^T\\tilde{X} + \\lambda I)^{-1}\\tilde{X}^T\\boldsymbol{\\tilde{y}}$.\n",
"where $\\boldsymbol{\\tilde{y}} = \\boldsymbol{y} - y_{average}$\n",
"and $\\tilde{X}_{ij} = X_{ij} - \\frac{1}{n}\\sum_{k=1}^{n-1}X_{kj}$."
"where $\\boldsymbol{\\tilde{y}} = \\boldsymbol{y} - \\overline{\\boldsymbol{y}}$\n",
"and $\\tilde{X}_{ij} = X_{ij} - \\frac{1}{n}\\sum_{k=1}^{n-1}X_{kj}$.\n",
"\n",
"## Code Examples\n",
"\n",
"Armed with this wisdom, we attempt first simply set the intercept eqault to **False** in our implementation of Ridge regression for a vanilla data set."
]
},
{
@@ -744,8 +728,6 @@
"from sklearn.model_selection import train_test_split\n",
"from sklearn import linear_model\n",
"\n",
"def R2(y_data, y_model):\n",
" return 1 - np.sum((y_data - y_model) ** 2) / np.sum((y_data - np.mean(y_data)) ** 2)\n",
"def MSE(y_data,y_model):\n",
" n = np.size(y_model)\n",
" return np.sum((y_data-y_model)**2)/n\n",
@@ -761,42 +743,29 @@
"\n",
"Maxpolydegree = 20\n",
"X = np.zeros((n,Maxpolydegree))\n",
"We include explicitely the intercpt column\n",
"X[:,0] = 1.0\n",
"\n",
"for polydegree in range(1, Maxpolydegree):\n",
" for degree in range(polydegree):\n",
" X[:,degree] = x**degree\n",
"for degree in range(Maxpolydegree):\n",
" X[:,degree] = x**degree\n",
"\n",
"\n",
"# We split the data in test and training data\n",
"X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2)\n",
"\n",
"# matrix inversion to find beta\n",
"OLSbeta = np.linalg.pinv(X_train.T @ X_train) @ X_train.T @ y_train\n",
"print(OLSbeta)\n",
"# and then make the prediction\n",
"ytildeOLS = X_train @ OLSbeta\n",
"print(\"Training MSE for OLS\")\n",
"print(MSE(y_train,ytildeOLS))\n",
"ypredictOLS = X_test @ OLSbeta\n",
"print(\"Test MSE OLS\")\n",
"print(MSE(y_test,ypredictOLS))\n",
"\n",
"p = len(OLSbeta)\n",
"p = Maxpolydegree\n",
"I = np.eye(p,p)\n",
"# Decide which values of lambda to use\n",
"nlambdas = 4\n",
"MSEOwnRidgePredict = np.zeros(nlambdas)\n",
"MSEOwnRidgeTrain = np.zeros(nlambdas)\n",
"MSERidgePredict = np.zeros(nlambdas)\n",
"MSERidgeTrain = np.zeros(nlambdas)\n",
"\n",
"lambdas = np.logspace(-4, 4, nlambdas)\n",
"for i in range(nlambdas):\n",
" lmb = lambdas[i]\n",
" OwnRidgeBeta = np.linalg.pinv(X_train.T @ X_train+lmb*I) @ X_train.T @ y_train\n",
" # include lasso using Scikit-Learn\n",
" # Note: we include the intercept\n",
" # Note: we include the intercept column and no scaling\n",
" RegRidge = linear_model.Ridge(lmb,fit_intercept=False)\n",
" RegRidge.fit(X_train,y_train)\n",
" # and then make the prediction\n",
@@ -805,18 +774,14 @@
" ytildeRidge = RegRidge.predict(X_train)\n",
" ypredictRidge = RegRidge.predict(X_test)\n",
" MSEOwnRidgePredict[i] = MSE(y_test,ypredictOwnRidge)\n",
" MSEOwnRidgeTrain[i] = MSE(y_train,ytildeOwnRidge)\n",
" MSERidgePredict[i] = MSE(y_test,ypredictRidge)\n",
" MSERidgeTrain[i] = MSE(y_train,ytildeRidge)\n",
" print(\"Beta values for own Ridge implementation\")\n",
" print(OwnRidgeBeta)\n",
" print(\"Beta values for Scikit-Learn Ridge implementation\")\n",
" print(RegRidge.coef_)\n",
"# Now plot the results\n",
"plt.figure()\n",
"plt.plot(np.log10(lambdas), MSEOwnRidgeTrain, 'b', label = 'MSE Ridge train')\n",
"plt.plot(np.log10(lambdas), MSEOwnRidgePredict, 'r', label = 'MSE Ridge Test')\n",
"plt.plot(np.log10(lambdas), MSERidgeTrain, 'y', label = 'MSE Ridge train')\n",
"plt.plot(np.log10(lambdas), MSERidgePredict, 'g', label = 'MSE Ridge Test')\n",
"\n",
"plt.xlabel('log10(lambda)')\n",
@@ -825,6 +790,18 @@
"plt.show()"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"The results here agree when we force **Scikit-Learn**'s Ridge function to include the first column in our design matrix.\n",
"The problem however is that can easily lead to a larger mean-squared error!\n",
"\n",
"Let us see how we can change this code by zero centering.\n",
"\n",
"## Taking out the mean"
]
},
{
"cell_type": "code",
"execution_count": null,
@@ -841,13 +818,9 @@
"from sklearn import linear_model\n",
"from sklearn.preprocessing import StandardScaler\n",
"\n",
"def R2(y_data, y_model):\n",
" return 1 - np.sum((y_data - y_model) ** 2) / np.sum((y_data - np.mean(y_data)) ** 2)\n",
"def MSE(y_data,y_model):\n",
" n = np.size(y_model)\n",
" return np.sum((y_data-y_model)**2)/n\n",
"\n",
"\n",
"# A seed just to ensure that the random numbers are the same for every run.\n",
"# Useful for eventual debugging.\n",
"np.random.seed(315)\n",
@@ -856,15 +829,12 @@
"x = np.random.rand(n)\n",
"y = np.exp(-x**2) + 1.5 * np.exp(-(x-2)**2)\n",
"\n",
"Maxpolydegree = 5\n",
"Maxpolydegree = 20\n",
"X = np.zeros((n,Maxpolydegree-1))\n",
"\n",
"for degree in range(1,Maxpolydegree): #No intercept column\n",
" X[:,degree-1] = x**(degree)\n",
"\n",
"\n",
"\n",
"\n",
"# We split the data in test and training data\n",
"X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2)\n",
"\n",
@@ -874,11 +844,13 @@
"\n",
"#For our own implementation, we will need to deal with the intercept by centering the design matrix and the target variable\n",
"X_train_mean = np.mean(X_train,axis=0)\n",
"X_train_scaled = X_train - X_train_mean #Center by removing mean from each feature\n",
"#Center by removing mean from each feature\n",
"X_train_scaled = X_train - X_train_mean \n",
"X_test_scaled = X_test - X_train_mean\n",
"\n",
"y_scaler = np.mean(y_train) #The model intercept (called y_scaler) is given by the mean of target variable (IF X is centered)\n",
"y_train_scaled = y_train - y_scaler #Remove the intercept from the training data.\n",
"#The model intercept (called y_scaler) is given by the mean of target variable (IF X is centered)\n",
"#Remove the intercept from the training data.\n",
"y_scaler = np.mean(y_train) \n",
"y_train_scaled = y_train - y_scaler \n",
"\n",
"\n",
"p = Maxpolydegree-1\n",
@@ -893,25 +865,20 @@
" lmb = lambdas[i]\n",
" OwnRidgeBeta = np.linalg.pinv(X_train_scaled.T @ X_train_scaled+lmb*I) @ X_train_scaled.T @ (y_train_scaled)\n",
" intercept_ = y_scaler - X_train_mean@OwnRidgeBeta #The intercept can be shifted so the model can predict on uncentered data\n",
" \n",
" ypredictOwnRidge = X_test @ OwnRidgeBeta + intercept_ #Add intercept to prediction\n",
" #Add intercept to prediction\n",
" ypredictOwnRidge = X_test @ OwnRidgeBeta + intercept_ \n",
" #EQUIVALENT PREDICTION:\n",
" ypredictOwnRidge = X_test_scaled @ OwnRidgeBeta + y_scaler #Add intercept to prediction\n",
" #Add intercept to prediction\n",
" ypredictOwnRidge = X_test_scaled @ OwnRidgeBeta + y_scaler \n",
" print(\"Values for own Ridge prediction\")\n",
" print(ypredictOwnRidge)\n",
"\n",
" \n",
"\n",
" RegRidge = linear_model.Ridge(lmb)\n",
" RegRidge.fit(X_train,y_train)\n",
" ypredictRidge = RegRidge.predict(X_test)\n",
" print(\"Values for SL Ridge prediction\")\n",
" print(ypredictRidge)\n",
"\n",
"\n",
" MSEOwnRidgePredict[i] = MSE(y_test,ypredictOwnRidge)\n",
" MSERidgePredict[i] = MSE(y_test,ypredictRidge)\n",
"\n",
" print(\"Beta values for own Ridge implementation\")\n",
" print(OwnRidgeBeta) #Intercept is given by mean of target variable\n",
" print(\"Beta values for Scikit-Learn Ridge implementation\")\n",
@@ -921,14 +888,10 @@
" print('Intercept from Scikit-Learn Ridge implementation')\n",
" print(RegRidge.intercept_)\n",
"\n",
"\n",
"\n",
"# Now plot the results\n",
"\n",
"plt.figure()\n",
"plt.plot(np.log10(lambdas), MSEOwnRidgePredict, 'b--', label = 'MSE own Ridge Test')\n",
"plt.plot(np.log10(lambdas), MSERidgePredict, 'g--', label = 'MSE SL Ridge Test')\n",
"\n",
"plt.xlabel('log10(lambda)')\n",
"plt.ylabel('MSE')\n",
"plt.legend()\n",
@@ -1603,7 +1566,7 @@
"metadata": {},
"source": [
"3\n",
"2\n",
"1\n",
" \n",
"<\n",
"<\n",
+47 -92
View File
@@ -271,13 +271,15 @@ $\bm{X}$ are zero centered, that is we subtract the mean values.
If our predictors represent different scales, then it is important to
standardize the design matrix $\bm{X}$ by subtracting the mean of each
column from the corresponding column and dividing the column with its
standard deviation.
standard deviation. Most machine learning libraries do this as a deafult. This means that if you compare your code with the results from a given library,
the results may differ. Tracing back the differences may often lead to an increased confusion.
The
"Standadscaler":"https://scikit-learn.org/stable/modules/generated/sklearn.preprocessing.StandardScaler.html"
function in _Scikit-Learn_ does this for us. For the data sets we
have been studying in our various examples, the data are in many cases
already scaled and there is no need to scale them.
already scaled and there is no need to scale them. You as a user of different machine learning algorithms, should always perform a
survey of your data, with a critical assessment of them in case you need to scale the data.
If you need to scale the data, not doing so will give an *unfair*
penalization of the parameters since their magnitude depends on the
@@ -318,7 +320,7 @@ y_pred = y_pred + y_train_mean
!split
===== Linear Regression code, Intercept handling first =====
This code shows a simple first-order fit to a data set using the above transformed data, where we consider the role of the intercept first, by either excluding it or including it (*code example thanks to Øyvind Sigmundson Schøyen*)
This code shows a simple first-order fit to a data set using the above transformed data, where we consider the role of the intercept first, by either excluding it or including it (*code example thanks to Øyvind Sigmundson Schøyen*). Here our scaling of the data is done by subtracting the mean values only.
!bc pycod
import numpy as np
@@ -395,78 +397,57 @@ plt.show()
!ec
!split
===== What does centering mean mathematically? =====
Here is a mathematical explanation of the zero centering:
===== What does centering (subtracting the mean values) mean mathematically? =====
Let us try to understand what this may imply mathematically when we subtract the mean values, also known as *zero centering*. To catch many birds with just one stone, we will focus on Ridge regression.
The cost/loss function for Ridge regression is:
The cost/loss function for Ridge regression is
!bt
\[
C(\beta_0, \beta_1, ... , \beta_P) = \sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip}\beta_p)^2 + \lambda \sum_{p=1}^P \beta_p^2.
C(\beta_0, \beta_1, ... , \beta_{p-1}) = \sum_{i=0}^{n} \left(y_i - \beta_0 - \sum_{j=1}^{p-1} X_{ij}\beta_j\right)^2 + \lambda \sum_{j=1}^{p-1} \beta_i^2.
\]
!et
Notice that the intercept is left out of the $L_2$ regularization term. The design matrix
Note that the intercept term $\beta_0$is left out of the $L_2$ regularization term. The design matrix
$X$ does in this case not contain any intercept column. We want
!bt
\[
\frac{\partial L}{\partial \beta_j} = 0,
\frac{\partial C}{\partial \beta_j} = 0,
\]
!et
for all $j$, so lets start with $\beta_0$. This means that we have
for all $j$, so let us start with $\beta_0$. This means that we have
!bt
\[
\frac{\partial L}{\partial \beta_0} = -2\sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip} \beta_p).
\frac{\partial C}{\partial \beta_0} = -2\sum_{i=0}^{n-1} \left(y_i - \beta_0 - \sum_{j=1}^{p-1} X_{ij} \beta_j\right),
\]
!et
We want to solve
!bt
\[
-2\sum_{i=1}^{n} (y_i - \beta_0 - \sum_{p=1}^P X_{ip} \beta_p) = 0,
\]
!et
which gives
!bt
\[
\sum_{i=1}^{n} \beta_0 = \sum_{i=1}^{n}y_i - \sum_{i=1}^{n} \sum_{p=1}^P X_{ip} \beta_p,
\sum_{i=0}^{n-1} \beta_0 = \sum_{i=0}^{n-1}y_i - \sum_{i=0}^{n-1} \sum_{j=1}^{p-1} X_{ij} \beta_j.
\]
!et
or
$ n\beta_0 = \sum_{i=1}^{n} y_i - \sum_{p=1}^P\beta_p \sum_{i=1}^{n} X_{ip}$.
If we assume that every column of $X$ is centered, whic we can do by subtracting the mean,
If we assume that every column of $\bm{X}$ is centered, which we can do by subtracting the mean,
!bc pycod
X = X - np.mean(X,axis=0)
!ec
the sum $ \sum_{i=1}^{n} X_{ip} $
the sum $\sum_{i=0}^{n-1} X_{ij}$
can be rewritten as
!bt
\[
\sum_{i=1}^{n} (X_{ip} - \frac{1}{n}\sum_{i=1}^{n} X_{ip}) = \sum_{i=1}^{n} X_{ip} - \sum_{i=1}^{n} \frac{1}{n} \sum_{i=1}^{n}X_{ip},
\sum_{i=0}^{n-1} \left(X_{ij} - \frac{1}{n}\sum_{i=0}^{n-1} X_{ij}) = \sum_{i=0}^{n-1} X_{ij} - \sum_{i=0}^{n-1} \frac{1}{n} \sum_{i=0}^{n-1}X_{ij},
\]
!et
resulting in
!bt
\[
\sum_{i=1}^{n} X_{ip} - n \frac{1}{n} \sum_{i=1}^{n}X_{ip} = 0.
\sum_{i=0}^{n-1} X_{ij} - n \frac{1}{n} \sum_{i=0}^{n-1}X_{ij} = 0.
\]
!et
@@ -474,17 +455,18 @@ resulting in
Finally we have
!bt
\[
n\beta_0 = \sum_{i=1}^{n} y_i - \sum_{p=1}^P\beta_p \sum_{i=1}^{n} X_{ip},
n\beta_0 = \sum_{i=0}^{n-1} y_i - \sum_{j=1}^{p-1}\beta_j \sum_{i=0}^{n-1} X_{ij},
\]
!et
or
!bt
\[
\beta_0 = \frac{1}{n}\sum_{i=1}^{n} y_i = y_{average}.
\beta_0 = \frac{1}{n}\sum_{i=0}^{n-1} y_i = \overline{\bm{y}},
\]
!et
the average value of $\bm{y]$.
Replacing $y_i$ with $y_i - \beta_0 = y_i - y_{average}$ in the loss function will give us (in vector-matrix disguise)
Replacing $y_i$ with $y_i - \beta_0 = y_i - \overline{\bm{y}}$ in the cost function will give us (in vector-matrix disguise)
!bt
\[
C(\boldsymbol{\beta}) = (\boldsymbol{\tilde{y}} - \tilde{X}\boldsymbol{\beta})^T(\boldsymbol{\tilde{y}} - \tilde{X}\boldsymbol{\beta}) + \lambda \boldsymbol{\beta}^T\boldsymbol{\beta},
@@ -494,11 +476,13 @@ C(\boldsymbol{\beta}) = (\boldsymbol{\tilde{y}} - \tilde{X}\boldsymbol{\beta})^T
which has the solution
$\beta = (\tilde{X}^T\tilde{X} + \lambda I)^{-1}\tilde{X}^T\boldsymbol{\tilde{y}}$.
where $\boldsymbol{\tilde{y}} = \boldsymbol{y} - y_{average}$
where $\boldsymbol{\tilde{y}} = \boldsymbol{y} - \overline{\bm{y}}$
and $\tilde{X}_{ij} = X_{ij} - \frac{1}{n}\sum_{k=1}^{n-1}X_{kj}$.
!split
===== Code Examples =====
Armed with this wisdom, we attempt first simply set the intercept eqault to _False_ in our implementation of Ridge regression for a vanilla data set.
!bc pycod
import numpy as np
@@ -507,8 +491,6 @@ import matplotlib.pyplot as plt
from sklearn.model_selection import train_test_split
from sklearn import linear_model
def R2(y_data, y_model):
return 1 - np.sum((y_data - y_model) ** 2) / np.sum((y_data - np.mean(y_data)) ** 2)
def MSE(y_data,y_model):
n = np.size(y_model)
return np.sum((y_data-y_model)**2)/n
@@ -524,42 +506,29 @@ y = np.exp(-x**2) + 1.5 * np.exp(-(x-2)**2)
Maxpolydegree = 20
X = np.zeros((n,Maxpolydegree))
We include explicitely the intercpt column
X[:,0] = 1.0
for polydegree in range(1, Maxpolydegree):
for degree in range(polydegree):
X[:,degree] = x**degree
for degree in range(Maxpolydegree):
X[:,degree] = x**degree
# We split the data in test and training data
X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2)
# matrix inversion to find beta
OLSbeta = np.linalg.pinv(X_train.T @ X_train) @ X_train.T @ y_train
print(OLSbeta)
# and then make the prediction
ytildeOLS = X_train @ OLSbeta
print("Training MSE for OLS")
print(MSE(y_train,ytildeOLS))
ypredictOLS = X_test @ OLSbeta
print("Test MSE OLS")
print(MSE(y_test,ypredictOLS))
p = len(OLSbeta)
p = Maxpolydegree
I = np.eye(p,p)
# Decide which values of lambda to use
nlambdas = 4
MSEOwnRidgePredict = np.zeros(nlambdas)
MSEOwnRidgeTrain = np.zeros(nlambdas)
MSERidgePredict = np.zeros(nlambdas)
MSERidgeTrain = np.zeros(nlambdas)
lambdas = np.logspace(-4, 4, nlambdas)
for i in range(nlambdas):
lmb = lambdas[i]
OwnRidgeBeta = np.linalg.pinv(X_train.T @ X_train+lmb*I) @ X_train.T @ y_train
# include lasso using Scikit-Learn
# Note: we include the intercept
# Note: we include the intercept column and no scaling
RegRidge = linear_model.Ridge(lmb,fit_intercept=False)
RegRidge.fit(X_train,y_train)
# and then make the prediction
@@ -568,18 +537,14 @@ for i in range(nlambdas):
ytildeRidge = RegRidge.predict(X_train)
ypredictRidge = RegRidge.predict(X_test)
MSEOwnRidgePredict[i] = MSE(y_test,ypredictOwnRidge)
MSEOwnRidgeTrain[i] = MSE(y_train,ytildeOwnRidge)
MSERidgePredict[i] = MSE(y_test,ypredictRidge)
MSERidgeTrain[i] = MSE(y_train,ytildeRidge)
print("Beta values for own Ridge implementation")
print(OwnRidgeBeta)
print("Beta values for Scikit-Learn Ridge implementation")
print(RegRidge.coef_)
# Now plot the results
plt.figure()
plt.plot(np.log10(lambdas), MSEOwnRidgeTrain, 'b', label = 'MSE Ridge train')
plt.plot(np.log10(lambdas), MSEOwnRidgePredict, 'r', label = 'MSE Ridge Test')
plt.plot(np.log10(lambdas), MSERidgeTrain, 'y', label = 'MSE Ridge train')
plt.plot(np.log10(lambdas), MSERidgePredict, 'g', label = 'MSE Ridge Test')
plt.xlabel('log10(lambda)')
@@ -589,8 +554,13 @@ plt.show()
!ec
The results here agree when we force _Scikit-Learn_'s Ridge function to include the first column in our design matrix.
The problem however is that can easily lead to a larger mean-squared error!
Let us see how we can change this code by zero centering.
!split
===== Taking out the mean =====
!bc pycod
import numpy as np
import pandas as pd
@@ -599,13 +569,9 @@ from sklearn.model_selection import train_test_split
from sklearn import linear_model
from sklearn.preprocessing import StandardScaler
def R2(y_data, y_model):
return 1 - np.sum((y_data - y_model) ** 2) / np.sum((y_data - np.mean(y_data)) ** 2)
def MSE(y_data,y_model):
n = np.size(y_model)
return np.sum((y_data-y_model)**2)/n
# A seed just to ensure that the random numbers are the same for every run.
# Useful for eventual debugging.
np.random.seed(315)
@@ -614,15 +580,12 @@ n = 100
x = np.random.rand(n)
y = np.exp(-x**2) + 1.5 * np.exp(-(x-2)**2)
Maxpolydegree = 5
Maxpolydegree = 20
X = np.zeros((n,Maxpolydegree-1))
for degree in range(1,Maxpolydegree): #No intercept column
X[:,degree-1] = x**(degree)
# We split the data in test and training data
X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2)
@@ -632,11 +595,13 @@ X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2)
#For our own implementation, we will need to deal with the intercept by centering the design matrix and the target variable
X_train_mean = np.mean(X_train,axis=0)
X_train_scaled = X_train - X_train_mean #Center by removing mean from each feature
#Center by removing mean from each feature
X_train_scaled = X_train - X_train_mean
X_test_scaled = X_test - X_train_mean
y_scaler = np.mean(y_train) #The model intercept (called y_scaler) is given by the mean of target variable (IF X is centered)
y_train_scaled = y_train - y_scaler #Remove the intercept from the training data.
#The model intercept (called y_scaler) is given by the mean of target variable (IF X is centered)
#Remove the intercept from the training data.
y_scaler = np.mean(y_train)
y_train_scaled = y_train - y_scaler
p = Maxpolydegree-1
@@ -651,25 +616,20 @@ for i in range(nlambdas):
lmb = lambdas[i]
OwnRidgeBeta = np.linalg.pinv(X_train_scaled.T @ X_train_scaled+lmb*I) @ X_train_scaled.T @ (y_train_scaled)
intercept_ = y_scaler - X_train_mean@OwnRidgeBeta #The intercept can be shifted so the model can predict on uncentered data
ypredictOwnRidge = X_test @ OwnRidgeBeta + intercept_ #Add intercept to prediction
#Add intercept to prediction
ypredictOwnRidge = X_test @ OwnRidgeBeta + intercept_
#EQUIVALENT PREDICTION:
ypredictOwnRidge = X_test_scaled @ OwnRidgeBeta + y_scaler #Add intercept to prediction
#Add intercept to prediction
ypredictOwnRidge = X_test_scaled @ OwnRidgeBeta + y_scaler
print("Values for own Ridge prediction")
print(ypredictOwnRidge)
RegRidge = linear_model.Ridge(lmb)
RegRidge.fit(X_train,y_train)
ypredictRidge = RegRidge.predict(X_test)
print("Values for SL Ridge prediction")
print(ypredictRidge)
MSEOwnRidgePredict[i] = MSE(y_test,ypredictOwnRidge)
MSERidgePredict[i] = MSE(y_test,ypredictRidge)
print("Beta values for own Ridge implementation")
print(OwnRidgeBeta) #Intercept is given by mean of target variable
print("Beta values for Scikit-Learn Ridge implementation")
@@ -679,20 +639,15 @@ for i in range(nlambdas):
print('Intercept from Scikit-Learn Ridge implementation')
print(RegRidge.intercept_)
# Now plot the results
plt.figure()
plt.plot(np.log10(lambdas), MSEOwnRidgePredict, 'b--', label = 'MSE own Ridge Test')
plt.plot(np.log10(lambdas), MSERidgePredict, 'g--', label = 'MSE SL Ridge Test')
plt.xlabel('log10(lambda)')
plt.ylabel('MSE')
plt.legend()
plt.show()
!ec