GAUSSIAN PROCESS REGRESSION

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1 GAUSSIAN PROCESS REGRESSION CSE 515T Spring 2015

2 1. BACKGROUND The kernel trick again...

3 The Kernel Trick Consider again the linear regression model: y(x) = φ(x) w + ε, with prior p(w) = N (w; 0, Σ). The kernel trick is to define the function K(x, x ) = φ(x) Σφ(x ), which allows us to... Introduction The Kernel Trick 3

4 The Kernel Trick... given training data D and test inputs X, write the predictive distribution in this nice form: where and we have defined p(y X, D, σ 2 ) = N (y ; µ y D, K y D), µ y D = K (K + σ 2 I) 1 y K y D = K K (K + σ 2 I) 1 K, K = K(X, X) K = K(X, X ) K = K(X, X ). Introduction The Kernel Trick 4

5 The Kernel Trick This does more than just make the expressions pretty. In particular, it is often easier/cheaper to calculate K directly rather than explicitly compute φ(x) and take the dot product. Example: all subsets kernel. Introduction The Kernel Trick 5

6 The Kernel Trick Idea: completely abandon the idea of deriving explicit feature expansions and simply derive (positive-definite) kernel functions K directly! Introduction The Kernel Trick 6

7 The Kernel Trick Maybe we could skip the entire procedure of thinking about w, which we never explicitly use here... where p(y X, D, σ 2 ) = N (y ; µ y D, K y D), µ y D = K (K + σ 2 I) 1 y K y D = K K (K + σ 2 I) 1 K. Introduction The Kernel Trick 7

8 2. GAUSSIAN PROCESSES A reimagining of Bayesian regression

9 For more information (Also code!) Gaussian Processes Introduction 9

10 Regression Consider the general regression problem. Here we have: an input domain X (for example, R n, but in general anything), an unknown function f : X R, and and (perhaps noisy) observations of the function: D = { (x i, y i ) }, where y i = f(x i ) + ε i. Our goal is to predict the value of the function f(x ) at some test locations X. Gaussian Processes Introduction 10

11 Gaussian processes Gaussian processes take a nonparameteric approach to regression. We select a prior distribution over the function f and condition this distribution on our observations, using the posterior distribution to make predictions. Gaussian processes are very powerful and leverage the many convenient properties of the Gaussian distribution to enable tractable inference. Gaussian Processes Introduction 11

12 From the Gaussian distribution to GPs How can we leverage these useful properties of the Gaussian distribution to approach the regression problem? We have a problem: the latent function f is usually infinite dimensional; however, the multivariate Gaussian distribution is only useful in finite dimensions. The Gaussian process is a natural generalization of the multivariate Gaussian distribution to potentially infinite settings. Gaussian Processes GPs: Prior 12

13 GPs: Definition Definition (GPs) A Gaussian process is a (potentially infinite) collection of random variables such that the joint distribution of any finite number of them is multivariate Gaussian. Gaussian Processes GPs: Prior 13

14 GPs: Notation A Gaussian process distribution on f is written p(f) = GP(f; µ, K), and just like the multivariate Gaussian distribution, is parameterized by its first two moments (now functions): E[f] = µ: X R, the mean function, and E[ (f(x) µ(x) )( f(x ) µ(x ) )] = K : X X R, a positive semidefinite covariance function or kernel. Gaussian Processes GPs: Prior 14

15 GPs: Mean and covariance functions The mean function encodes the central tendency of the function, and is often assumed to be a constant (usually zero). The covariance function encodes information about the shape and structure we expect the function to have. A simple and very common example is the squared exponential covariance: K(x, x ) = exp ( 1 /2 x x 2), which encodes the notation that nearby points should have similar function values. Gaussian Processes GPs: Prior 15

16 GPs: Prior on finite sets Suppose we have selected a GP prior GP(f; µ, K) for the function f. Consider a finite set of points X X. The GP prior on f, by definition, implies the following joint distribution on the associated function values f = f(x): p(f X) = N (f; µ(x), K(X, X) ). That is, we simply evaluate the mean and covariance functions at X and take the associated multivariate Gaussian distribution. Very simple! Gaussian Processes GPs: Prior 16

17 Prior: Sampling examples 2 µ(x) ±2σ samples x K = exp ( 1 /2 x x 2) Gaussian Processes GPs: Prior 17

18 Prior: Sampling examples 2 µ(x) ±2σ samples x K = λ 2 exp ( x ) x 2 2l 2 λ = 1 /2, l = 2 Gaussian Processes GPs: Prior 18

19 Prior: Sampling examples µ(x) ±2σ samples x K = exp ( x x ) Gaussian Processes GPs: Prior 19

20 From the prior to the posterior So far, I ve only told you how to construct prior distributions over the function f. How do we condition our prior on some observations D = (X, f) to make predictions about the value of f at some points X? Gaussian Processes GPs: Posterior 20

21 From the prior to the posterior We begin by writing the joint distribution between the training function values f(x) = f and the test function values f(x ) = f : ( [ ] f p(f, f ) = N ; f [ ] µ(x), µ(x ) [ ] ) K(X, X) K(X, X )... K(X, X) K(X, X ) Gaussian Processes GPs: Posterior 21

22 From the prior to the posterior... we then condition this multivariate Gaussian on the known training values f. We already know how to do that! p(f X, D) = N ( f ; µ f D (X ), K f D (X, X ) ), where µ f D (x) = µ(x) + K(x, X)K 1( f µ(x) ) K f D (x, x ) = K(x, x ) K(x, X)K 1 K(X, x ). Gaussian Processes GPs: Posterior 22

23 From the prior to the posterior Notice that the functions µ f D and K f D are valid mean and covariance functions, respectively. That means the previous slide is telling us the posterior distribution over f is a Gaussian process! Gaussian Processes GPs: Posterior 23

24 The posterior mean One way to understand the posterior mean function µ f D is as a correction to the prior mean consisting of a weighted combination of kernel functions, one for each training data point: µ f D (x) = µ(x) + K(x, X) ( K(X, X) ) 1( f µ(x) ) = µ(x) + N α i K(x i, x), i=1 where α i = K(X, X) 1( f(x i ) µ(x i ) ). Gaussian Processes GPs: Posterior 24

25 Prior 2 µ(x) ±2σ samples x K = exp ( 1 /2 x x 2) Gaussian Processes GPs: Posterior 25

26 Posterior example 2 observations µ(x) ±2σ x Gaussian Processes GPs: Posterior 26

27 Posterior: Sampling 2 observations µ(x) ±2σ samples x Gaussian Processes GPs: Posterior 27

28 Dealing with noise So far, we have assumed we can sample the function f exactly, which is uncommon in regression settings. How do we deal with observation noise? tl;dr: the same way we did with Bayesian linear regression! Gaussian Processes Gaussian noise 28

29 Dealing with noise We must create a model for our observations given the latent function. To begin, we will choose the simple iid, zero-mean additive Gaussian noise model: combined we have y(x) = f(x) + ε, p(ε x) = N (ε; 0, σ 2 ); p(y f) = N (y; f, σ 2 I). Gaussian Processes Gaussian noise 29

30 Noisy posterior To derive the posterior given noisy observations D, we again write the joint distribution between the training function values y and the test function values f : ( [y ] p(y, f ) = N ; f [ ] µ(x), µ(x ) [ ] ) K(X, X) + σ 2 I K(X, X )... K(X, X) K(X, X ) (1) Gaussian Processes Gaussian noise 30

31 Noisy posterior... and condition as before. p(f X, D) = N ( f ; µ f D (X ), K f D (X, X ) ), where µ f D (x) = µ(x) + K(x, X) ( K(X, X) + σ 2 I ) 1( ) y µ(x) K f D (x, x ) = K(x, x ) K(x, X) ( K(X, X) + σ 2 I ) 1 K(X, x ). Gaussian Processes Gaussian noise 31

32 Noisy posterior: Sampling 2 observations µ(x) ±2σ samples x σ = 0.1 Gaussian Processes Gaussian noise 32

33 Noisy posterior: Sampling 2 observations µ(x) ±2σ samples x σ = 0.5 Gaussian Processes Gaussian noise 33

34 3. HYPERPARAMETERS We re not done yet...

35 Hyperparameters So far, we have assumed that the Gaussian process prior distribution on f has been specified a priori. But this prior distribution itself has parameters, for example the length scale l, the output scale λ, and the noise variance σ 2. As parameters of a prior distribution, we call these hyperparameters. For convenience, we will write θ to denote the vector of all hyperparameters of the model (including of µ and K). How do we learn θ? Hyperparameters 35

36 Marginal likelihood Assume we have chosen a parameterized prior p(f θ) = GP ( f; µ(x; θ), K(x, x ; θ) ). We will measure the quality of the fit to our training data D = (X, y) with the marginal likelihood, the probability of observing the given data under our prior: p(y X, θ) = p(y f) p(f X, θ) df, where we have marginalized the unknown function values f (hence, marginal likelihood). Hyperparameters 36

37 Marginal likelihood: Evaluating Thankfully, this is an integral we can do analytically under the Gaussian noise assumption! p(y X, θ) = p(y f) p(f X, θ) df, = iid noise GP prior N (y; f, σ 2 I) N ( f; µ(x; θ), K(X, X; θ) ) df = N ( y; µ(x; θ), K(X, X; θ) + σ 2 I ). (Convolutions of two Gaussians are Gaussian.) Hyperparameters 37

38 Marginal likelihood: Evaluating The log-likelihood of our data under the chosen prior are then (writing V = (K(X, X; θ) + σ 2 I)): log p(y X, θ) = data fit (y µ) V 1 (y µ) 2 Occam s razor log det V 2 N log 2π 2 The first term is large when the data fit the model well, and the second term is large when the volume of the prior covariance is small; that is, when the model is simpler. Hyperparameters 38

39 Hyperparameters: Example x θ = (λ, l, σ) = (1, 1, 1 /5), log p(y X, θ) = 27.6 Hyperparameters 39

40 Hyperparameters: Example x θ = (λ, l, σ) = (2, 1 /3, 1 /20), log p(y X, θ) = 46.5 Hyperparameters 40

41 Hyperparameters are important Comparing the marginal likelihoods, we see that the observed data are over 100 million times more likely to have been generated by the first model rather than from the second model! Clearly hyperparameters can be quite important. Hyperparameters 41

42 Can we marginalize hyperparameters? To be fully Bayesian, we would choose a hyperprior over θ, p(θ), and marginalize the unknown hyperparameters when making predictions: p(f x, D) = p(f x, D, θ)p(y X, θ)p(θ) dθ p(y X, θ)p(θ) dθ Unfortunately, this integral cannot be resolved analytically. (Of course... ) Hyperparameters 42

43 Maximum likelihood-ii Instead, if we believe the posterior distribution over θ to be well-concentrated (for example, if we have many training examples), we may approximate p(θ D) with a delta distribution at the point with the maximum marginal likelihood: θ MLE = arg max p(y X, θ). θ This is called maximum likelihood-ii (ML-II) inference. This effectively gives the approximation How can we find θ MLE? p(f x, D) p(f x, D, θ MLE ). Hyperparameters 43

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