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<center><h1>Data Analysis and Machine Learning: Linear Regression and more Advanced Regression Analysis</h1></center> <!-- document title -->
<p>
<!-- author(s): Morten Hjorth-Jensen -->
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<b>Morten Hjorth-Jensen</b> [1, 2]
</center>
<p>
<!-- institution(s) -->
<center>[1] <b>Department of Physics, University of Oslo</b></center>
<center>[2] <b>Department of Physics and Astronomy and National Superconducting Cyclotron Laboratory, Michigan State University</b></center>
<br>
<p>
<center><h4>Nov 2, 2017</h4></center> <!-- date -->
<br>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec0">Regression analysis, overarching aims </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
<p>
Regression modeling deals with the description of the sampling distribution of a given random variable \( y \) varies as function of another variable or a set of such variables \( \hat{x} =[x_0, x_1,\dots, x_p]^T \).
The first variable is called the <b>dependent</b>, the <b>outcome</b> or the <b>response</b> variable while the set of variables \( \hat{x} \) is called the independent variable, or the predictor variable or the explanatory variable.
<p>
A regression model aims at finding a likelihood function \( p(y\vert \hat{x}) \), that is the conditional distribution for \( y \) with a given \( \hat{x} \). The estimation of \( p(y\vert \hat{x}) \) is made using a data set with
<ul>
<li> \( n \) cases \( i = 0, 1, 2, \dots, n-1 \)</li>
<li> Response (dependent or outcome) variable \( y_i \) with \( i = 0, 1, 2, \dots, n-1 \)</li>
<li> \( p \) Explanatory (independent or predictor) variables \( \hat{x}_i=[x_{i0}, x_{i1}, \dots, x_{ip}] \) with \( i = 0, 1, 2, \dots, n-1 \)</li>
</ul>
The goal of the regression analysis is to extract/exploit relationship between \( y_i \) and \( \hat{x}_i \) in or to infer causal dependencies, approximations to the likelihood functions, functional relationships and to make predictions .
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec1">General linear models </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
Before we proceed let us study a case from linear algebra where we aim at fitting a set of data \( \hat{y}=[y_0,y_1,\dots,y_{n-1}] \). We could think of these data as a result of an experiment or a complicated numerical experiment. These data are functions of a series of variables \( \hat{x}=[x_0,x_1,\dots,x_{n-1}] \), that is \( y_i = y(x_i) \) with \( i=0,1,2,\dots,n-1 \). The variables \( x_i \) could represent physical quantities like time, temperature, position etc. We assume that \( y(x) \) is a smooth function.
<p>
Since obtaining these data points may not be trivial, we want to use these data to fit a function which can allow us to make predictions for values of \( y \) which are not in the present set. The perhaps simplest approach is to assume we can parametrize our function in terms of a polynomial of degree \( n-1 \) with \( n \) points, that is
$$
y=y(x) \rightarrow y(x_i)=\tilde{y}_i+\epsilon_i=\sum_{j=0}^{n-1} \beta_i x_i^j+\epsilon_i,
$$
where \( \epsilon_i \) is the error in our approximation.
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec2">Rewriting the fitting procedure as a linear algebra problem </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
For every set of values \( y_i,x_i \) we have thus the corresponding set of equations
$$
\begin{align*}
y_0&=\beta_0+\beta_1x_0^1+\beta_2x_0^2+\dots+\beta_{n-1}x_0^{n-1}+\epsilon_0\\
y_1&=\beta_0+\beta_1x_1^1+\beta_2x_1^2+\dots+\beta_{n-1}x_1^{n-1}+\epsilon_1\\
y_2&=\beta_0+\beta_1x_2^1+\beta_2x_2^2+\dots+\beta_{n-1}x_2^{n-1}+\epsilon_2\\
\dots & \dots \\
y_{n-1}&=\beta_0+\beta_1x_{n-1}^1+\beta_2x_{n-1}^2+\dots+\beta_1x_{n-1}^{n-1}+\epsilon_{n-1}.\\
\end{align*}
$$
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec3">Rewriting the fitting procedure as a linear algebra problem, follows </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
Defining the vectors
$$
\hat{y} = [y_0,y_1, y_2,\dots, y_{n-1}]^T,
$$
$$
\hat{\beta} = [\beta_0,\beta_1, \beta_2,\dots, \beta_{n-1}]^T,
$$
$$
\hat{\epsilon} = [\epsilon_0,\epsilon_1, \epsilon_2,\dots, \epsilon_{n-1}]^T,
$$
and the matrix
$$
\hat{X}=
\begin{bmatrix}
1& x_{0}^1 &x_{0}^2& \dots & \dots &x_{0}^{n-1}\\
1& x_{1}^1 &x_{1}^2& \dots & \dots &x_{1}^{n-1}\\
1& x_{2}^1 &x_{2}^2& \dots & \dots &x_{2}^{n-1}\\
\dots& \dots &\dots& \dots & \dots &\dots\\
1& x_{n-1}^1 &x_{n-1}^2& \dots & \dots &x_{n-1}^{n-1}\\
\end{bmatrix}
$$
we can rewrite our equations as
$$
\hat{y} = \hat{X}\hat{\beta}+\hat{\epsilon}.
$$
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec4">Generalizing the fitting procedure as a linear algebra problem </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
We are obviously not limited to the above polynomial. We could replace the various powers of \( x \) with elements of Fourier series, that is, instead of \( x_i^j \) we could have \( \cos{(j x_i)} \) or \( \sin{(j x_i)} \), or time series or other orthogonal functions.
For every set of values \( y_i,x_i \) we can then generalize the equations to
$$
\begin{align*}
y_0&=\beta_0x_{00}+\beta_1x_{01}+\beta_2x_{02}+\dots+\beta_{n-1}x_{0n-1}+\epsilon_0\\
y_1&=\beta_0x_{10}+\beta_1x_{11}+\beta_2x_{12}+\dots+\beta_{n-1}x_{1n-1}+\epsilon_1\\
y_2&=\beta_0x_{20}+\beta_1x_{21}+\beta_2x_{22}+\dots+\beta_{n-1}x_{2n-1}+\epsilon_2\\
\dots & \dots \\
y_{i}&=\beta_0x_{i0}+\beta_1x_{i1}+\beta_2x_{i2}+\dots+\beta_{n-1}x_{in-1}+\epsilon_i\\
\dots & \dots \\
y_{n-1}&=\beta_0x_{n-1,0}+\beta_1x_{n-1,2}+\beta_2x_{n-1,2}+\dots+\beta_1x_{n-1,n-1}+\epsilon_{n-1}.\\
\end{align*}
$$
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec5">Generalizing the fitting procedure as a linear algebra problem </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
We redefine in turn the matrix \( \hat{X} \) as
$$
\hat{X}=
\begin{bmatrix}
x_{00}& x_{01} &x_{02}& \dots & \dots &x_{0,n-1}\\
x_{10}& x_{11} &x_{12}& \dots & \dots &x_{1,n-1}\\
x_{20}& x_{21} &x_{22}& \dots & \dots &x_{2,n-1}\\
\dots& \dots &\dots& \dots & \dots &\dots\\
x_{n-1,0}& x_{n-1,1} &x_{n-1,2}& \dots & \dots &x_{n-1,n-1}\\
\end{bmatrix}
$$
and without loss of generality we rewrite again our equations as
$$
\hat{y} = \hat{X}\hat{\beta}+\hat{\epsilon}.
$$
The left-hand side of this equation forms know. Our error vector \( \hat{\epsilon} \) and the parameter vector \( \hat{\beta} \) are our unknow quantities. How can we obtain the optimal set of \( \beta_i \) values?
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec6">Optimizing our parameters </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
We have defined the matrix \( \hat{X} \)
$$
\begin{align*}
y_0&=\beta_0x_{00}+\beta_1x_{01}+\beta_2x_{02}+\dots+\beta_{n-1}x_{0n-1}+\epsilon_0\\
y_1&=\beta_0x_{10}+\beta_1x_{11}+\beta_2x_{12}+\dots+\beta_{n-1}x_{1n-1}+\epsilon_1\\
y_2&=\beta_0x_{20}+\beta_1x_{21}+\beta_2x_{22}+\dots+\beta_{n-1}x_{2n-1}+\epsilon_1\\
\dots & \dots \\
y_{i}&=\beta_0x_{i0}+\beta_1x_{i1}+\beta_2x_{i2}+\dots+\beta_{n-1}x_{in-1}+\epsilon_1\\
\dots & \dots \\
y_{n-1}&=\beta_0x_{n-1,0}+\beta_1x_{n-1,2}+\beta_2x_{n-1,2}+\dots+\beta_1x_{n-1,n-1}+\epsilon_{n-1}.\\
\end{align*}
$$
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec7">Optimizing our parameters, more details </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
We well use this matrix to define the approximation \( \hat{\tilde{y}} \) via the unknown quantity \( \hat{\beta} \) as
$$
\hat{\tilde{y}}= \hat{X}\hat{\beta},
$$
and in order to find the optimal parameters \( \beta_i \) instead of solving the above linear algebra problem, we define a function which gives a measure of the spread between the values \( y_i \) (which represent hopefully the exact values) and the parametrized values \( \tilde{y}_i \), namely
$$
Q(\hat{\beta})=\sum_{i=0}^{n-1}\left(y_i-\tilde{y}_i\right)^2=\left(\hat{y}-\hat{\tilde{y}}\right)^T\left(\hat{y}-\hat{\tilde{y}}\right),
$$
or using the matrix \( \hat{X} \) as
$$
Q(\hat{\beta})=\left(\hat{y}-\hat{X}\hat{\beta}\right)^T\left(\hat{y}-\hat{X}\hat{\beta}\right).
$$
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec8">Interpretations and optimizing our parameters </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
The function
$$
Q(\hat{\beta})=\left(\hat{y}-\hat{X}\hat{\beta}\right)^T\left(\hat{y}-\hat{X}\hat{\beta}\right),
$$
can be linked to the variance of the quantity \( y_i \) if we interpret the latter as the mean value of for example a numerical experiment. When linking below with the maximum likelihood approach below, we will indeed interpret \( y_i \) as a mean value
$$
y_{i}=\langle y_i \rangle = \beta_0x_{i,0}+\beta_1x_{i,1}+\beta_2x_{i,2}+\dots+\beta_{n-1}x_{i,n-1}+\epsilon_i,
$$
where \( \langle y_i \rangle \) is the mean value. Keep in mind also that till now we have treated \( y_i \) as the exact value. Normally, the response (dependent or outcome) variable \( y_i \) the outcome of a numerical experiment or another type of experiment and is thus only an approximation to the true value. It is then always accompanied by an error estimate, often limited to a statistical error estimate given by the standard deviation discussed earlier. In the discussion here we will treat \( y_i \) as our exact value for the response variable.
<p>
In order to find the parameters \( \beta_i \) we will then minimize the spread of \( Q(\hat{\beta}) \) by requiring
$$
\frac{\partial Q(\hat{\beta})}{\partial \beta_j} = \frac{\partial }{\partial \beta_j}\left[ \sum_{i=0}^{n-1}\left(y_i-\beta_0x_{i,0}-\beta_1x_{i,1}-\beta_2x_{i,2}-\dots-\beta_{n-1}x_{i,n-1}\right)^2\right]=0,
$$
which results in
$$
\frac{\partial Q(\hat{\beta})}{\partial \beta_j} = -2\left[ \sum_{i=0}^{n-1}x_{ij}\left(y_i-\beta_0x_{i,0}-\beta_1x_{i,1}-\beta_2x_{i,2}-\dots-\beta_{n-1}x_{i,n-1}\right)\right]=0,
$$
or in a matrix-vector form as
$$
\frac{\partial Q(\hat{\beta})}{\partial \hat{\beta}} = 0 = \hat{X}^T\left( \hat{y}-\hat{X}\hat{\beta}\right).
$$
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec9">Interpretations and optimizing our parameters </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
We can rewrite
$$
\frac{\partial Q(\hat{\beta})}{\partial \hat{\beta}} = 0 = \hat{X}^T\left( \hat{y}-\hat{X}\hat{\beta}\right),
$$
as
$$
\hat{X}^T\hat{y} = \hat{X}^T\hat{X}\hat{\beta},
$$
and if the matrix \( \hat{X}^T\hat{X} \) is invertible we have the solution
$$
\hat{\beta} =\left(\hat{X}^T\hat{X}\right)^{-1}\hat{X}^T\hat{y}.
$$
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec10">Interpretations and optimizing our parameters </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
The residuals \( \hat{\epsilon} \) are in turn given by
$$
\hat{\epsilon} = \hat{y}-\hat{\tilde{y}} = \hat{y}-\hat{X}\hat{\beta},
$$
and with
$$
\hat{X}^T\left( \hat{y}-\hat{X}\hat{\beta}\right)= 0,
$$
we have
$$
\hat{X}^T\hat{\epsilon}=\hat{X}^T\left( \hat{y}-\hat{X}\hat{\beta}\right)= 0,
$$
meaning that the solution for \( \hat{\beta} \) is the one which minimizes the residuals. Later we will link this with the maximum likelihood approach.
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec11">The \( \chi^2 \) function </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
<p>
Normally, the response (dependent or outcome) variable \( y_i \) the outcome of a numerical experiment or another type of experiment and is thus only an approximation to the true value. It is then always accompanied by an error estimate, often limited to a statistical error estimate given by the standard deviation discussed earlier. In the discussion here we will treat \( y_i \) as our exact value for the response variable.
<p>
Introducing the standard deviation \( \sigma_i \) for each measurement \( y_i \), we define now the \( \chi^2 \) function as
$$
\chi^2(\hat{\beta})=\sum_{i=0}^{n-1}\frac{\left(y_i-\tilde{y}_i\right)^2}{\sigma_i^2}=\left(\hat{y}-\hat{\tilde{y}}\right)^T\frac{1}{\hat{\Sigma^2}}\left(\hat{y}-\hat{\tilde{y}}\right),
$$
where the matrix \( \hat{\Sigma} \) is a diagonal matrix with \( \sigma_i \) as matrix elements.
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec12">The \( \chi^2 \) function </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
<p>
In order to find the parameters \( \beta_i \) we will then minimize the spread of \( \chi^2(\hat{\beta}) \) by requiring
$$
\frac{\partial \chi^2(\hat{\beta})}{\partial \beta_j} = \frac{\partial }{\partial \beta_j}\left[ \sum_{i=0}^{n-1}\left(\frac{y_i-\beta_0x_{i,0}-\beta_1x_{i,1}-\beta_2x_{i,2}-\dots-\beta_{n-1}x_{i,n-1}}{\sigma_i}\right)^2\right]=0,
$$
which results in
$$
\frac{\partial \chi^2(\hat{\beta})}{\partial \beta_j} = -2\left[ \sum_{i=0}^{n-1}\frac{x_{ij}}{\sigma_i}\left(\frac{y_i-\beta_0x_{i,0}-\beta_1x_{i,1}-\beta_2x_{i,2}-\dots-\beta_{n-1}x_{i,n-1}}{\sigma_i}\right)\right]=0,
$$
or in a matrix-vector form as
$$
\frac{\partial \chi^2(\hat{\beta})}{\partial \hat{\beta}} = 0 = \hat{A}^T\left( \hat{b}-\hat{A}\hat{\beta}\right).
$$
where we have defined the matrix \( \hat{A} =\hat{X}/\hat{\Sigma} \) with matrix elements \( a_{ij} = x_{ij}/\sigma_i \) and the vector \( \hat{b} \) with elements \( b_i = y_i/\sigma_i \).
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec13">The \( \chi^2 \) function </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
<p>
We can rewrite
$$
\frac{\partial \chi^2(\hat{\beta})}{\partial \hat{\beta}} = 0 = \hat{A}^T\left( \hat{b}-\hat{A}\hat{\beta}\right),
$$
as
$$
\hat{A}^T\hat{b} = \hat{A}^T\hat{A}\hat{\beta},
$$
and if the matrix \( \hat{A}^T\hat{A} \) is invertible we have the solution
$$
\hat{\beta} =\left(\hat{A}^T\hat{A}\right)^{-1}\hat{A}^T\hat{b}.
$$
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec14">The \( \chi^2 \) function </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
<p>
If we then introduce the matrix
$$
\hat{H} = \hat{A}^T\hat{A},
$$
we have then the following expression for the parameters \( \beta_j \) (the matrix elements of \( \hat{H} \) are \( h_{ij} \))
$$
\beta_j = \sum_{k=0}^{p-1}h_{jk}\sum_{i=0}^{n-1}\frac{y_i}{\sigma_i}\frac{x_{ik}}{\sigma_i} = \sum_{k=0}^{p-1}h_{jk}\sum_{i=0}^{n-1}b_ia_{ik}
$$
We state without proof the expression for the uncertainty in the parameters \( \beta_j \) as
$$
\sigma^2(\beta_j) = \sum_{i=0}^{n-1}\sigma_i^2\left( \frac{\partial \beta_j}{\partial y_i}\right)^2,
$$
resulting in
$$
\sigma^2(\beta_j) = \left(\sum_{k=0}^{p-1}h_{jk}\sum_{i=0}^{n-1}a_{ik}\right)\left(\sum_{l=0}^{p-1}h_{jl}\sum_{m=0}^{n-1}a_{ml}\right) = h_{jj}!
$$
</div>
<p>
<!-- !split --><br><br><br><br><br><br><br><br><br><br>
<h2 id="___sec15">The \( \chi^2 \) function </h2>
<div class="alert alert-block alert-block alert-text-normal">
<b></b>
<p>
The first step here is to approximate the function \( y \) with a first-order polynomial, that is we write
$$
y=y(x) \rightarrow y(x_i) \approx \beta_0+\beta_1 x_i.
$$
By computing the derivatives of \( \chi^2 \) with respect to \( \beta_0 \) and \( \beta_1 \) show that these are given by
$$
\frac{\partial \chi^2(\hat{\beta})}{\partial \beta_0} = -2\left[ \sum_{i=0}^{1}\left(\frac{y_i-\beta_0-\beta_1x_{i}}{\sigma_i^2}\right)\right]=0,
$$
and
$$
\frac{\partial \chi^2(\hat{\beta})}{\partial \beta_0} = -2\left[ \sum_{i=0}^{1}x_i\left(\frac{y_i-\beta_0-\beta_1x_{i}}{\sigma_i^2}\right)\right]=0.
$$
</div>
<p>
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<h2 id="___sec16">The \( \chi^2 \) function </h2>
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<p>
<p>
We define then
$$
\gamma = \sum_{i=0}^{1}\frac{1}{\sigma_i^2},
$$
$$
\gamma_x = \sum_{i=0}^{1}\frac{x_{i}}{\sigma_i^2},
$$
$$
\gamma_y = \sum_{i=0}^{1}\left(\frac{y_i}{\sigma_i^2}\right),
$$
$$
\gamma_{xx} = \sum_{i=0}^{1}\frac{x_ix_{i}}{\sigma_i^2},
$$
$$
\gamma_{xy} = \sum_{i=0}^{1}\frac{y_ix_{i}}{\sigma_i^2},
$$
and show that
$$
\beta_0 = \frac{\gamma_{xx}\gamma_y-\gamma_x\gamma_y}{\gamma\gamma_{xx}-\gamma_x^2},
$$
$$
\beta_1 = \frac{\gamma_{xy}\gamma-\gamma_x\gamma_y}{\gamma\gamma_{xx}-\gamma_x^2}.
$$
<p>
The LSM suffers often from both being underdetermined and overdetermined in the unknown coefficients \( \beta_i \). A better approach is to use the Singular Value Decomposition (SVD) method discussed below.
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<h2 id="___sec17">The singular value decompostion </h2>
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<p>
How can we use the singular value decomposition to find the parameters \( \beta_j \)? More details will come. We first note that a general \( m\times n \) matrix \( \hat{A} \) can be written in terms of a diagonal matrix \( \hat{\Sigma} \) of dimensionality \( n\times n \) and two orthognal matrices \( \hat{U} \) and \( \hat{V} \), where the first has dimensionality \( m \times n \) and the last dimensionality \( n\times n \). We have then
$$
\hat{A} = \hat{U}\hat{\Sigma}\hat{V}
$$
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<p>
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