I know a Gaussian Process Regression model is mainly specified by its covariance matrix and the free hyper-parameters act as the 'weights'of the model. But could anyone explain what do the 2 hyper-parameters (length-scale & amplitude) in the covariance matrix represent (since they are not 'real' parameters)? I'm a little confused on the 'actual' meaning of these 2 parameters.
Thank you for your help in advance. :)
First off I would like to point out that there are infinite number of kernels that could be used in a gaussian process. One of the most common however is the RBF (also referred to as squared exponential, the expodentiated quadratic, etc). This kernel is of the following form:
The above equation is of course for the simple 1D case. Here l is the length scale and sigma is the variance parameter (note they go under different names depending on the source). Effectively the length scale controls how two points appear to be similar as it simply magnifies the distance between x and x'. The variance parameter controls how smooth the function is. These are related but not the same.
The Kernel Cookbook give a nice little description and compares RBF kernels to other commonly used kernels.
Related
In variational autoencoder, objective function has two terms, the one which makes input and output x same, and the other one regularizer, q(z) and p(z) to be close by KL divergence.
What I doN't understand is why we can assume that p(z)~Normal Gaussian with 0 mean and 1 variance?
Why not say..variance less than 1? so that more informationn is condensed with narrower gaussians in hidden layer?
Thank you
Provided the network is sufficiently powerful to synthesize complex functions, the shape of the prior should be - in theory - largely uninfluent. In the specific case of the variance of the Gaussian you take as prior, the network may easily adapt to a different variance by scaling the relevant statistics of the posterior distributions Q(z|X), and suitably rescaling sampling in the next layer of the network. The resulting network would have precisely the same behaviour (and loss) of the previous one. So, the variance of the prior Gaussian has just the role of fixing the unit of measure for the latent space. The topic is discussed in the excellent tutorial on Variational Autoencoders by Doersh (Section 2.4.3); you might also be interested to have a look at my blog.
my aim is to classify the data into two sections- upper and lower- finding the mid line of the peaks.
I would like to apply machine learning methods- i.e. Discriminant analysis.
Could you let me know how to do that in MATLAB?
It seems that what you are looking for is GMM (gaussian mixture model). With K=2 (number of mixtures) and dimension equal 1 this will be simple, fast method, which will give you a direct solution. Given components it is easy to analytically find a local minima (which is just a weighted average of means, with weights proportional to the std's).
(Note: This is intended to be a community Wiki.)
Suppose I have a set of points xi = {x0,x1,x2,...xn} and corresponding function values fi = f(xi) = {f0,f1,f2,...,fn}, where f(x) is, in general, an unknown function. (In some situations, we might know f(x) ahead of time, but we want to do this generally, since we often don't know f(x) in advance.) What's a good way to approximate the derivative of f(x) at each point xi? That is, how can I estimate values of dfi == d/dx fi == df(xi)/dx at each of the points xi?
Unfortunately, MATLAB doesn't have a very good general-purpose, numerical differentiation routine. Part of the reason for this is probably because choosing a good routine can be difficult!
So what kinds of methods are there? What routines exist? How can we choose a good routine for a particular problem?
There are several considerations when choosing how to differentiate in MATLAB:
Do you have a symbolic function or a set of points?
Is your grid evenly or unevenly spaced?
Is your domain periodic? Can you assume periodic boundary conditions?
What level of accuracy are you looking for? Do you need to compute the derivatives within a given tolerance?
Does it matter to you that your derivative is evaluated on the same points as your function is defined?
Do you need to calculate multiple orders of derivatives?
What's the best way to proceed?
These are just some quick-and-dirty suggestions. Hopefully somebody will find them helpful!
1. Do you have a symbolic function or a set of points?
If you have a symbolic function, you may be able to calculate the derivative analytically. (Chances are, you would have done this if it were that easy, and you would not be here looking for alternatives.)
If you have a symbolic function and cannot calculate the derivative analytically, you can always evaluate the function on a set of points, and use some other method listed on this page to evaluate the derivative.
In most cases, you have a set of points (xi,fi), and will have to use one of the following methods....
2. Is your grid evenly or unevenly spaced?
If your grid is evenly spaced, you probably will want to use a finite difference scheme (see either of the Wikipedia articles here or here), unless you are using periodic boundary conditions (see below). Here is a decent introduction to finite difference methods in the context of solving ordinary differential equations on a grid (see especially slides 9-14). These methods are generally computationally efficient, simple to implement, and the error of the method can be simply estimated as the truncation error of the Taylor expansions used to derive it.
If your grid is unevenly spaced, you can still use a finite difference scheme, but the expressions are more difficult and the accuracy varies very strongly with how uniform your grid is. If your grid is very non-uniform, you will probably need to use large stencil sizes (more neighboring points) to calculate the derivative at a given point. People often construct an interpolating polynomial (often the Lagrange polynomial) and differentiate that polynomial to compute the derivative. See for instance, this StackExchange question. It is often difficult to estimate the error using these methods (although some have attempted to do so: here and here). Fornberg's method is often very useful in these cases....
Care must be taken at the boundaries of your domain because the stencil often involves points that are outside the domain. Some people introduce "ghost points" or combine boundary conditions with derivatives of different orders to eliminate these "ghost points" and simplify the stencil. Another approach is to use right- or left-sided finite difference methods.
Here's an excellent "cheat sheet" of finite difference methods, including centered, right- and left-sided schemes of low orders. I keep a printout of this near my workstation because I find it so useful.
3. Is your domain periodic? Can you assume periodic boundary conditions?
If your domain is periodic, you can compute derivatives to a very high order accuracy using Fourier spectral methods. This technique sacrifices performance somewhat to gain high accuracy. In fact, if you are using N points, your estimate of the derivative is approximately N^th order accurate. For more information, see (for example) this WikiBook.
Fourier methods often use the Fast Fourier Transform (FFT) algorithm to achieve roughly O(N log(N)) performance, rather than the O(N^2) algorithm that a naively-implemented discrete Fourier transform (DFT) might employ.
If your function and domain are not periodic, you should not use the Fourier spectral method. If you attempt to use it with a function that is not periodic, you will get large errors and undesirable "ringing" phenomena.
Computing derivatives of any order requires 1) a transform from grid-space to spectral space (O(N log(N))), 2) multiplication of the Fourier coefficients by their spectral wavenumbers (O(N)), and 2) an inverse transform from spectral space to grid space (again O(N log(N))).
Care must be taken when multiplying the Fourier coefficients by their spectral wavenumbers. Every implementation of the FFT algorithm seems to have its own ordering of the spectral modes and normalization parameters. See, for instance, the answer to this question on the Math StackExchange, for notes about doing this in MATLAB.
4. What level of accuracy are you looking for? Do you need to compute the derivatives within a given tolerance?
For many purposes, a 1st or 2nd order finite difference scheme may be sufficient. For higher precision, you can use higher order Taylor expansions, dropping higher-order terms.
If you need to compute the derivatives within a given tolerance, you may want to look around for a high-order scheme that has the error you need.
Often, the best way to reduce error is reducing the grid spacing in a finite difference scheme, but this is not always possible.
Be aware that higher-order finite difference schemes almost always require larger stencil sizes (more neighboring points). This can cause issues at the boundaries. (See the discussion above about ghost points.)
5. Does it matter to you that your derivative is evaluated on the same points as your function is defined?
MATLAB provides the diff function to compute differences between adjacent array elements. This can be used to calculate approximate derivatives via a first-order forward-differencing (or forward finite difference) scheme, but the estimates are low-order estimates. As described in MATLAB's documentation of diff (link), if you input an array of length N, it will return an array of length N-1. When you estimate derivatives using this method on N points, you will only have estimates of the derivative at N-1 points. (Note that this can be used on uneven grids, if they are sorted in ascending order.)
In most cases, we want the derivative evaluated at all points, which means we want to use something besides the diff method.
6. Do you need to calculate multiple orders of derivatives?
One can set up a system of equations in which the grid point function values and the 1st and 2nd order derivatives at these points all depend on each other. This can be found by combining Taylor expansions at neighboring points as usual, but keeping the derivative terms rather than cancelling them out, and linking them together with those of neighboring points. These equations can be solved via linear algebra to give not just the first derivative, but the second as well (or higher orders, if set up properly). I believe these are called combined finite difference schemes, and they are often used in conjunction with compact finite difference schemes, which will be discussed next.
Compact finite difference schemes (link). In these schemes, one sets up a design matrix and calculates the derivatives at all points simultaneously via a matrix solve. They are called "compact" because they are usually designed to require fewer stencil points than ordinary finite difference schemes of comparable accuracy. Because they involve a matrix equation that links all points together, certain compact finite difference schemes are said to have "spectral-like resolution" (e.g. Lele's 1992 paper--excellent!), meaning that they mimic spectral schemes by depending on all nodal values and, because of this, they maintain accuracy at all length scales. In contrast, typical finite difference methods are only locally accurate (the derivative at point #13, for example, ordinarily doesn't depend on the function value at point #200).
A current area of research is how best to solve for multiple derivatives in a compact stencil. The results of such research, combined, compact finite difference methods, are powerful and widely applicable, though many researchers tend to tune them for particular needs (performance, accuracy, stability, or a particular field of research such as fluid dynamics).
Ready-to-Go Routines
As described above, one can use the diff function (link to documentation) to compute rough derivatives between adjacent array elements.
MATLAB's gradient routine (link to documentation) is a great option for many purposes. It implements a second-order, central difference scheme. It has the advantages of computing derivatives in multiple dimensions and supporting arbitrary grid spacing. (Thanks to #thewaywewalk for pointing out this glaring omission!)
I used Fornberg's method (see above) to develop a small routine (nderiv_fornberg) to calculate finite differences in one dimension for arbitrary grid spacings. I find it easy to use. It uses sided stencils of 6 points at the boundaries and a centered, 5-point stencil in the interior. It is available at the MATLAB File Exchange here.
Conclusion
The field of numerical differentiation is very diverse. For each method listed above, there are many variants with their own set of advantages and disadvantages. This post is hardly a complete treatment of numerical differentiation.
Every application is different. Hopefully this post gives the interested reader an organized list of considerations and resources for choosing a method that suits their own needs.
This community wiki could be improved with code snippets and examples particular to MATLAB.
I believe there is more in to these particular questions. So I have elaborated on the subject further as follows:
(4) Q: What level of accuracy are you looking for? Do you need to compute the derivatives within a given tolerance?
A: The accuracy of numerical differentiation is subjective to the application of interest. Usually the way it works is, if you are using the ND in forward problem to approximate the derivatives to estimate features from signal of interest, then you should be aware of noise perturbations. Usually such artifacts contain high frequency components and by the definition of the differentiator, the noise effect will be amplified in the magnitude order of $i\omega^n$. So, increasing the accuracy of differentiator (increasing the polynomial accuracy) will no help at all. In this case you should be able to cancelt the effect of noise for differentiation. This can be done in casecade order: first smooth the signal, and then differentiate. But a better way of doing this is to use "Lowpass Differentiator". A good example of MATLAB library can be found here.
However, if this is not the case and you're using ND in inverse problems, such as solvign PDEs, then the global accuracy of differentiator is very important. Depending on what kind of bounady condition (BC) suits your problem, the design will be adapted accordingly. The rule of thump is to increase the numerical accuracy known is the fullband differentiator. You need to design a derivative matrix that takes care of suitable BC. You can find comprehensive solutions to such designs using the above link.
(5) Does it matter to you that your derivative is evaluated on the same points as your function is defined?
A: Yes absolutely. The evaluation of the ND on the same grid points is called "centralized" and off the points "staggered" schemes. Note that using odd order of derivatives, centralized ND will deviate the accuracy of frequency response of the differentiator. Therefore, if you're using such design in inverse problems, this will perturb your approximation. Also, the opposite applies to the case of even order of differentiation utilized by staggered schemes. You can find comprehensive explanation on this subject using the link above.
(6) Do you need to calculate multiple orders of derivatives?
This totally depends on your application at hand. You can refer to the same link I have provided and take care of multiple derivative designs.
I am new to using Matlab and am trying to follow the example in the Bioinformatics Toolbox documentation (SVM Classification with Cross Validation) to handle a classification problem.
However, I am not able to understand Step 9, which says:
Set up a function that takes an input z=[rbf_sigma,boxconstraint], and returns the cross-validation value of exp(z).
The reason to take exp(z) is twofold:
rbf_sigma and boxconstraint must be positive.
You should look at points spaced approximately exponentially apart.
This function handle computes the cross validation at parameters
exp([rbf_sigma,boxconstraint]):
minfn = #(z)crossval('mcr',cdata,grp,'Predfun', ...
#(xtrain,ytrain,xtest)crossfun(xtrain,ytrain,...
xtest,exp(z(1)),exp(z(2))),'partition',c);
What is the function that I should be implementing here? Is it exp or minfn? I will appreciate if you can give me the code for this section. Thanks.
I will like to know what does it mean when it says exp([rbf_sigma,boxconstraint])
rbf_sigma: The svm is using a gaussian kernel, the rbf_sigma set the standard deviation (~size) of the kernel. To understand how kernels work, the SVM is putting the kernel around every sample (so that you have a gaussian around every sample). Then the kernels are added up (sumed) for the samples of each category/type. At each point the type which sum is higher would be the "winner". For example if type A has a higher sum of these kernels at point X, then if you have a new datum to classify in point X, it will be classified as type A. (there are other configuration parameters that may change the actual threshold where a category is selected over another)
Fig. Analyze this figure from the webpage you gave us. You can see how by adding up the gaussian kernels on the red samples "sumA", and on the green samples "sumB"; it is logical that sumA>sumB in the center part of the figure. It is also logical that sumB>sumA in the outer part of the image.
boxconstraint: it is a cost/penalty over miss-classified data. During the training stage of the classifier, where you use the training data to adjust the SVM parameters, the training algorithm is using an error function to decide how to optimize the SVM parameters in an iterative fashion. The cost for a miss-classified sample is proportional to how far it is from the boundary where it would have been classified correctly. In the figure that I am attaching the boundary is the inner blue circumference.
Taking into account BGreene indications and from what I understand of the tutorial:
In the tutorial they advice to try values for rbf_sigma and boxconstraint that are exponentially apart. This means that you should compare values like {0.2, 2, 20, ...} (note that this is {2*10^(i-2), i=1,2,3,...}), and NOT like {0.2, 0.3, 0.4, 0.5} (which would be linearly apart). They advice this to try a wide range of values first. You can further optimize later FROM the first optimum that you obtained before.
The command "[searchmin fval] = fminsearch(minfn,randn(2,1),opts)" will give you back the optimum values for rbf_sigma and boxconstraint. Probably you have to use exp(z) because it affects how fminsearch increments the values of z(1) and z(2) during the search for the optimum value. I suppose that when you put exp(z(1)) in the definition of #minfn, then fminsearch will take 'exponentially' big steps.
In machine learning, always try to understand that there are three subsets in your data: training data, cross-validation data, and test data. The training set is used to optimize the parameters of the SVM classifier for EACH value of rbf_sigma and boxconstraint. Then the cross validation set is used to select the optimum value of the parameters rbf_sigma and boxconstraint. And finally the test data is used to obtain an idea of the performance of your classifier (the efficiency of the classifier is determined upon the test set).
So, if you start with 10000 samples you may divide the data for example as training(50%), cross-validation(25%), test(25%). So that you will sample randomly 5000 samples for the training set, then 2500 samples from the 5000 remaining samples for the cross-validation set, and the rest of samples (that is 2500) would be separated for the test set.
I hope that I could clarify your doubts. By the way, if you are interested in the optimization of the parameters of classifiers and machine learning algorithms I strongly suggest that you follow this free course -> www.ml-class.org (it is awesome, really).
You need to implement a function called crossfun (see example).
The function handle minfn is passed to fminsearch to be minimized.
exp([rbf_sigma,boxconstraint]) is the quantity being optimized to minimize classification error.
There are a number of functions nested within this function handle:
- crossval is producing the classification error based on cross validation using partition c
- crossfun - classifies data using an SVM
- fminsearch - optimizes SVM hyperparameters to minimize classification error
Hope this helps
edit:
A more pointed question:
What is the derivative of softmax to be used in my gradient descent?
This is more or less a research project for a course, and my understanding of NN is very/fairly limited, so please be patient :)
I am currently in the process of building a neural network that attempts to examine an input dataset and output the probability/likelihood of each classification (there are 5 different classifications). Naturally, the sum of all output nodes should add up to 1.
Currently, I have two layers, and I set the hidden layer to contain 10 nodes.
I came up with two different types of implementations
Logistic sigmoid for hidden layer activation, softmax for output activation
Softmax for both hidden layer and output activation
I am using gradient descent to find local maximums in order to adjust the hidden nodes' weights and the output nodes' weights. I am certain in that I have this correct for sigmoid. I am less certain with softmax (or whether I can use gradient descent at all), after a bit of researching, I couldn't find the answer and decided to compute the derivative myself and obtained softmax'(x) = softmax(x) - softmax(x)^2 (this returns an column vector of size n). I have also looked into the MATLAB NN toolkit, the derivative of softmax provided by the toolkit returned a square matrix of size nxn, where the diagonal coincides with the softmax'(x) that I calculated by hand; and I am not sure how to interpret the output matrix.
I ran each implementation with a learning rate of 0.001 and 1000 iterations of back propagation. However, my NN returns 0.2 (an even distribution) for all five output nodes, for any subset of the input dataset.
My conclusions:
I am fairly certain that my gradient of descent is incorrectly done, but I have no idea how to fix this.
Perhaps I am not using enough hidden nodes
Perhaps I should increase the number of layers
Any help would be greatly appreciated!
The dataset I am working with can be found here (processed Cleveland):
http://archive.ics.uci.edu/ml/datasets/Heart+Disease
The gradient you use is actually the same as with squared error: output - target. This might seem surprising at first, but the trick is that a different error function is minimized:
(- \sum^N_{n=1}\sum^K_{k=1} t_{kn} log(y_{kn}))
where log is the natural logarithm, N depicts the number of training examples and K the number of classes (and thus units in the output layer). t_kn depicts the binary coding (0 or 1) of the k'th class in the n'th training example. y_kn the corresponding network output.
Showing that the gradient is correct might be a good exercise, I haven't done it myself, though.
To your problem: You can check whether your gradient is correct by numerical differentiation. Say you have a function f and an implementation of f and f'. Then the following should hold:
(f'(x) = \frac{f(x - \epsilon) - f(x + \epsilon)}{2\epsilon} + O(\epsilon^2))
please look at sites.google.com/site/gatmkorn for the open-source Desire simulation program.
For the Windows version, /mydesire/neural folder has several softmax classifiers, some with softmax-specific gradient-descent algorithm.
In the examples, this works nicely for a simplemcharacter-recognition task.
ASee also
Korn, G.A.: Advanced dynamic-system Simulation, Wiley 2007
GAK
look at the link:
http://www.youtube.com/watch?v=UOt3M5IuD5s
the softmax derivative is: dyi/dzi= yi * (1.0 - yi);