mhjensen
426 lines
21 KiB
HTML
426 lines
21 KiB
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('Introduction', 3, None, '___sec1'),
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('Part a): Producing the data', 3, None, '___sec2'),
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('Part b): Estimating the standard deviation',
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3,
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<!-- navigation toc: --> <li><a href="#___sec0" style="font-size: 80%;"><b>Using results from Monte Carlo models for machine learning</b></a></li>
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<!-- navigation toc: --> <li><a href="#___sec1" style="font-size: 80%;"> Introduction</a></li>
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<!-- navigation toc: --> <li><a href="#___sec2" style="font-size: 80%;"> Part a): Producing the data</a></li>
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<!-- navigation toc: --> <li><a href="#___sec3" style="font-size: 80%;"> Part b): Estimating the standard deviation</a></li>
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<!-- navigation toc: --> <li><a href="#___sec4" style="font-size: 80%;"> Part c): Fitting the data using regression analysis and other methods</a></li>
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<!-- navigation toc: --> <li><a href="#___sec5" style="font-size: 80%;"> Part d): Introducing Bayesian statistics</a></li>
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<!-- navigation toc: --> <li><a href="#___sec6" style="font-size: 80%;"> Part e): Studying the Ising model or the VMC results with Neural networks</a></li>
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<!-- navigation toc: --> <li><a href="#___sec7" style="font-size: 80%;"><b>Background literature</b></a></li>
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<!-- ------------------- main content ---------------------- -->
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<center><h1>Project on Machine Learning</h1></center> <!-- document title -->
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<p>
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<!-- author(s): <a href="http://www.uio.no/studier/emner/matnat/fys/FYS3155/index-eng.html" target="_self">Data Analysis and Machine Learning FYS-MAT3155/FYS4155</a> -->
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<center>
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<b><a href="http://www.uio.no/studier/emner/matnat/fys/FYS3155/index-eng.html" target="_self">Data Analysis and Machine Learning FYS-MAT3155/FYS4155</a></b>
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<p>
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<!-- institution -->
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<center><b>Department of Physics, University of Oslo, Norway</b></center>
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<br>
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<center><h4>Fall semester 2017</h4></center> <!-- date -->
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<br>
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<h2 id="___sec0" class="anchor">Using results from Monte Carlo models for machine learning </h2>
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<h3 id="___sec1" class="anchor">Introduction </h3>
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<p>
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The aim of this project is to use an already developed Monte Carlo program (either the ising Model or a variational Monte Carlo code) to produce, in case of the <a href="https://github.com/CompPhysics/MachineLearning/tree/master/doc/Programs/IsingModel" target="_self">Ising model</a>, the energy as function of temperature. For the <a href="https://github.com/CompPhysics/MachineLearning/tree/master/doc/Programs/VMC2Electrons/" target="_self">variational Monte Carlo calculation</a> of interacting electrons in an oscilaltor trap, the data are represented by the ground state energies as functions of the variational parameters.
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<p>
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In its simplest form
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the energy of the Ising model is expressed as, without an externally applied magnetic field,
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$$
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E=-J\sum_{< kl >}^{N}s_ks_l
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$$
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with
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\( s_k=\pm 1 \). The quantity \( N \) represents the total number of spins and \( J \) is a coupling
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constant expressing the strength of the interaction between
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neighboring spins. The symbol \( < kl> \) indicates that we sum over
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nearest neighbors only. We will assume that we have a ferromagnetic
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ordering, viz \( J> 0 \). We will use periodic boundary conditions and
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the Metropolis algorithm only. Alternatively we can use the supplied variational Monte Carlo program which solves Schroedinger's equation for two interacting electrons in a harmonic oscillator trap. Both codes can be found at the webpage of the <a href="https://github.com/CompPhysics/MachineLearning/tree/master/doc/Programs/" target="_self">course under programs</a>.
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<h3 id="___sec2" class="anchor">Part a): Producing the data </h3>
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<p>
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If we opt for the Ising model code, we need to generate for every span over the lattice and output of the total energy and the magnetic moment (if we wish to study this quantity as well), that is compute and write to file as function of temperature
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\( \langle E\rangle \) and \( \langle \vert M\vert \rangle \).
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We will use a fixed lattice siste of \( L\times L = 40 \times 40 \). Make sure the calculations have been equilibrated and compute these expectation values for
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for \( T\in [1.0,3.0] \) with a step in
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temperature \( \Delta T=0.1 \) or smaller. This are the data you will use to estimate the standard deviation in the next part of the project.
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You should keep a file for the different temperatures as you will need to compute the standard deviation for each temperature.
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<p>
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Alternatively you can run the variational Monte Carlo program for two interacting electrons confined to move in a harmonic oscillator trap. Here you will produce the variational expectaction value of the energy as a function of the variational parameters \( \alpha \) and \( \beta \). You could single out only a set of such parameters after you have found the minimum energy.
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<p>
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These two cases form then our training data which we will use for our estimates of the standard deviation.
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<h3 id="___sec3" class="anchor">Part b): Estimating the standard deviation </h3>
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<p>
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This part deals with widely used resampling methods to find the standard deviation on our data sets. The methods we can use are the Blocking method, the Bootstrap method and the Jackknife method. The latter two are examples of so-called resampling methods. <a href="https://github.com/CompPhysics/MachineLearning/tree/master/doc/Programs/Sampling" target="_self">The functions provided under the program folder</a> encode all three methods. The typical situation is to generate data using a C++ or Fortan code, as in part a) above. These data are then used by a post-analysis program in order to perform a statistical analysis.
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<p>
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In case of the Ising model, the final product will be a table of the expectation values of the energy (or the magnetic moment) as function of temperature and with a proper standard deviation. These data will then enter our analysis in parts c-e). We will call these data the training data.
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<p>
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If you opt for the variational Monte Carlo program, you need to make a table of the ground state energy as function of various variational parameters (you can limit yourself to \( \alpha \) only) with proper standard deviation estimations.
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<p>
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Your task here is thus to use the data from part a) and generate the standard deviation using one (or more) of the methods discussed above. In general, the Bootstrap method is the most widely used one.
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<p>
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These data will then be used in our next step, where we will try to obtain a functional approximation to our data sets.
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<h3 id="___sec4" class="anchor">Part c): Fitting the data using regression analysis and other methods </h3>
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<p>
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With the data from part b), with a proper determination of the standard deviation, the task here is to find a fit to the data using regression methods. Here we will focus on the least square method with a straight line fit first and thereafter using singular value decomposition to fit a function that reproduces the data.
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<p>
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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
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$$
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y=y(x) \rightarrow y(x_i)=\tilde{y}_i+\epsilon_i=\sum_{j=0}^{n-1} \beta_i x_i^j+\epsilon_i,
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$$
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where \( \epsilon_i \) is the error in our approximation.
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<p>
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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
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$$
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Q(\hat{\beta})=\sum_{i=0}^{n-1}\left(y_i-\tilde{y}_i\right)^2=\left(\hat{y}-\hat{\tilde{y}}\right)^T\left(\hat{y}-\hat{\tilde{y}}\right),
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$$
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or using the matrix \( \hat{X} \) as
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$$
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Q(\hat{\beta})=\left(\hat{y}-\hat{X}\hat{\beta}\right)^T\left(\hat{y}-\hat{X}\hat{\beta}\right).
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$$
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<p>
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The function
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$$
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Q(\hat{\beta})=\left(\hat{y}-\hat{X}\hat{\beta}\right)^T\left(\hat{y}-\hat{X}\hat{\beta}\right),
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$$
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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
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$$
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y_{i}=\langle y_i \rangle = \beta_0x_{i,0}+\beta_1x_{i,1}+\beta_2x_{i,2}+\dots+\beta_{n-1}x_{i,n-1}+\epsilon_i,
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$$
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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.
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<p>
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Introducing the standard deviation \( \sigma_i \) for each measurement \( y_i \), we define now the \( \chi^2 \) function as
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$$
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\chi^2(\hat{\beta})=\sum_{i=0}^{n-1}\frac{\left(y_i-\tilde{y}_i\right)^2}{\sigma_i^2}=\left(\hat{y}-\hat{\tilde{y}}\right)^T\frac{1}{\hat{\Sigma^2}}\left(\hat{y}-\hat{\tilde{y}}\right),
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$$
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where the matrix \( \hat{\Sigma} \) is a diagonal matrix with \( \sigma_i \) as matrix elements.
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<p>
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In order to find the parameters \( \beta_i \) we will then minimize the spread of \( \chi^2(\hat{\beta}) \) by requiring
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$$
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\frac{\partial \chi^2(\hat{\beta})}{\partial \beta_j} = \frac{\partial }{\partial \beta_j}\left[ \sum_{i=0}^{n-1}\left(\frac{y_i-\beta_0x_{i,0}-\beta_1x_{i,1}-\beta_2x_{i,2}-\dots-\beta_{n-1}x_{i,n-1}}{\sigma_i}\right)^2\right]=0,
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$$
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which results in
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$$
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\frac{\partial \chi^2(\hat{\beta})}{\partial \beta_j} = -2\left[ \sum_{i=0}^{n-1}\frac{x_{ij}}{\sigma_i}\left(\frac{y_i-\beta_0x_{i,0}-\beta_1x_{i,1}-\beta_2x_{i,2}-\dots-\beta_{n-1}x_{i,n-1}}{\sigma_i}\right)\right]=0,
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$$
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or in a matrix-vector form as
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$$
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\frac{\partial \chi^2(\hat{\beta})}{\partial \hat{\beta}} = 0 = \hat{A}^T\left( \hat{b}-\hat{A}\hat{\beta}\right).
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$$
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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 \( b_i = y_i/\sigma_i \).
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<p>
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We can rewrite
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$$
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\frac{\partial \chi^2(\hat{\beta})}{\partial \hat{\beta}} = 0 = \hat{A}^T\left( \hat{b}-\hat{A}\hat{\beta}\right),
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$$
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as
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$$
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\hat{A}^T\hat{b} = \hat{A}^T\hat{A}\hat{\beta},
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$$
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and if the matrix \( \hat{A}^T\hat{A} \) is invertible we have the solution
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$$
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\hat{\beta} =\left(\hat{A}^T\hat{A}\right)^{-1}\hat{A}^T\hat{b}.
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$$
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If we then introduce the matrix
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$$
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\hat{H} = \hat{A}^T\hat{A},
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$$
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we have then the following expression for the parameters \( \beta_j \) (the matrix elements of \( \hat{H} \) are \( h_{ij} \))
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$$
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\beta_j = \sum_{k=0}^{p-1}h_{jk}\sum_{i=0}^{n-1}\frac{y_i}{\sigma_i}\frac{x_{ik}}{\sigma_i} = \sum_{k=0}^{p-1}h_{jk}\sum_{i=0}^{n-1}b_ia_{ik}
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$$
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We state without proof the expression for the uncertainty in the parameters \( \beta_j \) as
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$$
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\sigma^2(\beta_j) = \sum_{i=0}^{n-1}\sigma_i^2\left( \frac{\partial \beta_j}{\partial y_i}\right)^2,
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$$
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resulting in
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$$
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\sigma^2(\beta_j) = \left(\sum_{k=0}^{p-1}h_{jk}\sum_{i=0}^{n-1}a_{ik}\right)\left(\sum_{l=0}^{p-1}h_{jl}\sum_{m=0}^{n-1}a_{ml}\right) = h_{jj}!
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$$
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<p>
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The first step here is to approximate the function \( y \) with a first-order polynomial, that is we write
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$$
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y=y(x) \rightarrow y(x_i) \approx \beta_0+\beta_1 x_i.
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$$
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By computing the derivatives of \( \chi^2 \) with respect to \( \beta_0 \) and \( \beta_1 \) show that these are given by
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$$
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\frac{\partial \chi^2(\hat{\beta})}{\partial \beta_0} = -2\left[ \sum_{i=0}^{1}\left(\frac{y_i-\beta_0-\beta_1x_{i}}{\sigma_i^2}\right)\right]=0,
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$$
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and
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$$
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\frac{\partial \chi^2(\hat{\beta})}{\partial \beta_0} = -2\left[ \sum_{i=0}^{1}x_i\left(\frac{y_i-\beta_0-\beta_1x_{i}}{\sigma_i^2}\right)\right]=0.
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$$
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Define then
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$$
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\gamma = \sum_{i=0}^{1}\frac{1}{\sigma_i^2},
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$$
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$$
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\gamma_x = \sum_{i=0}^{1}\frac{x_{i}}{\sigma_i^2},
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$$
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$$
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\gamma_y = \sum_{i=0}^{1}\left(\frac{y_i}{\sigma_i^2}\right),
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$$
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$$
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\gamma_{xx} = \sum_{i=0}^{1}\frac{x_ix_{i}}{\sigma_i^2},
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$$
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$$
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\gamma_{xy} = \sum_{i=0}^{1}\frac{y_ix_{i}}{\sigma_i^2},
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$$
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and show that
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$$
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\beta_0 = \frac{\gamma_{xx}\gamma_y-\gamma_x\gamma_y}{\gamma\gamma_{xx}-\gamma_x^2},
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$$
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$$
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\beta_1 = \frac{\gamma_{xy}\gamma-\gamma_x\gamma_y}{\gamma\gamma_{xx}-\gamma_x^2}.
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$$
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Find these parameters for your data set and compare the fitted function \( y=y(x) \rightarrow y(x_i) \approx \beta_0+\beta_1 x_i \) and find the error in the parameters \( \beta_0 \) and \( \beta_1 \) as well.
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How does your parametrization compare with the input data \( y_i \)? Give a critical discussion of the method.
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<p>
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Develop now a program where you extract the parameters \( \beta_i \) and their corresponding errors using the general Least Square method (LSM), with polynomials of degree \( p=2 \) and \( p=3 \). Which polyomials gives the best fit to your data? Here you should prepare an input file with the number of data points in your training data set, the corresponding standard deviation \( \sigma_i \) as well as the degree \( p \) of the polynomial you want to fit.
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<p>
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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 in the lecture notes on regression analysis. Here you should use the <a href="https://github.com/CompPhysics/MachineLearning/tree/master/doc/Programs/SVD" target="_self">SVD programs</a> and use the same input file you used for the general LSM. In the main functions you should specifiy which function you wish to approximate the date with. The example programs discussed above show you examples on how to use these codes as well as how to write the functional form of the polynomial or fitting function.
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<h3 id="___sec5" class="anchor">Part d): Introducing Bayesian statistics </h3>
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More text to come
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<h3 id="___sec6" class="anchor">Part e): Studying the Ising model or the VMC results with Neural networks </h3>
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More text to come
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<h2 id="___sec7" class="anchor">Background literature </h2>
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<p>
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If you wish to read more about the Ising model and statistical physics here are three suggestions.
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<ul>
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<li> <a href="http://www.worldscientific.com/worldscibooks/10.1142/5660" target="_self">M. Plischke and B. Bergersen</a>, <em>Equilibrium Statistical Physics</em>, World Scientific, see chapters 5 and 6.</li>
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<li> <a href="http://www.cambridge.org/no/academic/subjects/physics/computational-science-and-modelling/guide-monte-carlo-simulations-statistical-physics-4th-edition?format=HB" target="_self">D. P. Landau and K. Binder</a>, <em>A Guide to Monte Carlo Simulations in Statistical Physics</em>, Cambridge, see chapters 2,3 and 4.</li>
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<li> <a href="https://global.oup.com/academic/product/monte-carlo-methods-in-statistical-physics-9780198517979?cc=no&lang=en&" target="_self">M. E. J. Newman and T. Barkema</a>, <em>Monte Carlo Methods in Statistical Physics</em>, Oxford, see chapters 3 and 4.</li>
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</ul>
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<h2 id="___sec8" class="anchor">Introduction to numerical projects </h2>
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<p>
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Here follows a brief recipe and recommendation on how to write a report for each
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project.
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<ul>
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<li> Give a short description of the nature of the problem and the eventual numerical methods you have used.</li>
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<li> Describe the algorithm you have used and/or developed. Here you may find it convenient to use pseudocoding. In many cases you can describe the algorithm in the program itself.</li>
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<li> Include the source code of your program. Comment your program properly.</li>
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<li> If possible, try to find analytic solutions, or known limits in order to test your program when developing the code.</li>
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<li> Include your results either in figure form or in a table. Remember to label your results. All tables and figures should have relevant captions and labels on the axes.</li>
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<li> Try to evaluate the reliabilty and numerical stability/precision of your results. If possible, include a qualitative and/or quantitative discussion of the numerical stability, eventual loss of precision etc.</li>
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<li> Try to give an interpretation of you results in your answers to the problems.</li>
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<li> Critique: if possible include your comments and reflections about the exercise, whether you felt you learnt something, ideas for improvements and other thoughts you've made when solving the exercise. We wish to keep this course at the interactive level and your comments can help us improve it.</li>
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<li> Try to establish a practice where you log your work at the computerlab. You may find such a logbook very handy at later stages in your work, especially when you don't properly remember what a previous test version of your program did. Here you could also record the time spent on solving the exercise, various algorithms you may have tested or other topics which you feel worthy of mentioning.</li>
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</ul>
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