高斯过程机器学习详解

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"Gaussian process for machine learning" 是一本由 Carl Edward Rasmussen 和 Christopher K. I. Williams 合著的专业书籍，于2006年由MIT Press出版，书号为ISBN026218253X。本书是Gaussian Process在机器学习领域的权威著作，详细介绍了如何利用高斯过程进行机器学习。作者们提供了在线资源www.GaussianProcess.org/gpml，供读者进一步学习和参考。这本书是“Adaptive Computation and Machine Learning”系列的一部分，涉及的主题包括但不限于生物信息学、强化学习、图模型和数据挖掘等领域。高斯过程（Gaussian Process, GP）是一种概率框架，常用于非参数回归和分类任务。在机器学习中，GP提供了一种处理不确定性的强大工具，它定义了一个函数集合，并通过协方差函数（或核函数）描述了这些函数之间的相关性。GP的每个输出都是一个高斯分布，这使得我们能够对预测结果的不确定性进行量化。 Rasmussen 和 Williams 的著作详细探讨了以下关键概念： 1. **高斯过程的基本理论**：解释了高斯过程的数学基础，包括定义、概率分布和推导。 2. **核函数的选择**：讨论了不同类型的核函数，如高斯核（RBF）、多项式核等，以及如何选择和调整核函数参数以适应不同问题。 3. **预测与后验分布**：阐述了如何根据训练数据计算测试点的预测值及其不确定性。 4. **最大似然估计**：介绍了如何通过最大化似然函数来估计高斯过程的参数。 5. **变分推理**：讲解了在大规模数据集上应用高斯过程时，如何使用变分方法近似后验分布，以提高计算效率。 6. **优化与应用**：涵盖了在实际问题中如何有效地优化高斯过程模型，并展示了在回归、分类、异常检测等任务中的应用案例。本书还可能涵盖了其他主题，如高斯过程在贝叶斯优化、半监督学习、计算机视觉和控制理论等领域的应用。此外，书中提供的实际代码和示例可以帮助读者更好地理解和实现高斯过程模型。 “Gaussian Processes for Machine Learning” 是一个深入了解高斯过程及其在机器学习中应用的重要资源，适合对机器学习、统计建模和计算方法感兴趣的读者。通过深入阅读此书，读者可以掌握高斯过程的核心原理，并学会将其应用于实际问题解决。

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C. E. Rasmussen & C. K. I. Williams, Gaussian Processes for Machine Learning, the MIT Press, 2006,

ISBN 026218253X.



2006 Massachuse tts Institute of Te chnology. www.GaussianProcess.org/gpml

xvi Preface

Amos Storkey, Volker Tresp, Sethu Vijayakumar, Grace Wahba, Joe Whittaker

and Tong Zhang for valuable discussions on speciﬁc issues. We also thank Bob

Prior and the sta↵ at MIT Press for their support during the writing of the

book. We thank the Gatsby Computational Neuroscience Unit (UCL) and Neil

Lawre nce at the Department of Computer Science, University of Sheﬃeld for

hosting our visits and kindly providing space for us to work, and the Depart-

ment of Computer Science at the University of Toronto for computer support.

Thanks to John and Fiona for their hospitality on numerous occasions. Some

of the diagrams in this book have be en inspired by similar diagrams appearing

in published work, as follows: Figure 3.5, Sch¨olkopf and Smola [2002]; Fig-

ure 5.2, MacKay [1992b]. CER gratefully acknowledges ﬁnancial support from

the German Research Foundation (DFG). CKIW thanks the School of Infor-

matics, University of Edinburgh for granting him sabbatical leave for the period

October 2003-March 2004.

Finally, we reserve our deepest appreciation for our wives Agnes and Bar-

bara, and children Ezra, Kate, Miro and Ruth for their patience and under-

standing while the book was being written.

Despite our best e↵orts it is inevitable that some errors will make it througherrata

to the printed version of the book. Errata will be made available via the book’s

we bsite at

http://www.GaussianProcess.org/gpml

We have found the joint writing of this book an excellent experience. Although

hard at times, we are conﬁdent that the end result is much better than either

one of us could have written alone.

Now, ten years after their ﬁrst introduction into the machine learning c om-looking ahead

munity, Gaussian processes are receiving growing attention. Although GPs

have been known for a long time in the statistics and geostatistics ﬁelds, and

their use can perhaps be traced back as far as the end of the 19th century, their

application to real problems is still in its early phases. This contrasts somewhat

the application of the non-probabilistic analogue of the GP, the support vec-

tor machine, which was taken up more quickly by practitioners. Perhaps this

has to do with the probabilistic mind-set needed to understand GPs, which is

not so generally appreciated. Perhaps it is due to the need for computational

short-cuts to implement inference for large datasets. Or it could be due to the

lack of a self-contained introduction to this exciting ﬁeld—with this volume, we

hope to contribute to the momentum gained by Gaussian processes in machine

learning.

Carl Edward Rasmussen and Chris Williams

T¨ubingen and Edinburgh, summer 2005

Second printing: We thank Baback Moghaddam, Mikhail Parakhin, Leif Ras-

mussen, Benjamin Sobotta, Kevin S. Van Horn and Aki Vehtari for reporting

errors in the ﬁrst printing which have now been corrected.

C. E. Rasmussen & C. K. I. Williams, Gaussian Processes for Machine Learning, the MIT Press, 2006,

ISBN 026218253X.



2006 Massachuse tts Institute of Te chnology. www.GaussianProcess.org/gpml

Symbols and Notation

Matrices are capitalized and vectors are in bold type. We do not generally distinguish between proba-

bilities and probability densities. A subscript asterisk, such as in X

⇤

, indicates reference to a test set

quantity. A superscript asterisk denotes complex conjugate.

Symbol Meaning

\ left matrix divide: A\b is the vector x which solves Ax = b

, an equality which acts as a deﬁnition

= equality up to an additive constant

|K| determinant of K matrix

|y| Euclidean length of vector y, i.e.





1/2

hf,gi

RKHS inner pro duct

kfk

RKHS norm

the transpose of ve ctor y

/ proportional to; e.g. p(x|y) / f(x, y) means that p(x|y) is equal to f(x, y) times

a factor which is independent of x

⇠ distributed according to; example: x ⇠ N(µ, 

)

r or r

partial derivatives (w.r.t. f )

rr the (Hessian) matrix of second derivatives

0 or 0

vec tor of all 0’s (of length n)

1 or 1

vec tor of all 1’s (of length n)

C number of class es in a classiﬁcation problem

cholesky(A) Cholesky decomposition: L is a lower triangular matrix such that LL

= A

cov(f

⇤

) Gaussian process posterior covariance

D dimension of input space X

D data set: D = {(x

)|i =1,...,n}

diag(w) (vec tor argument) a diagonal matrix containing the elements of vector w

diag(W ) (matrix argument) a vector containing the diagonal elements of matrix W



Kronecker delta, 

=1i↵ p = q and 0 otherwise

E or E

q( x)

[z(x)] expectation; expectation of z(x) when x ⇠ q(x)

f(x) or f Gaussian process (or vector of) latent function values, f =(f(x

),...,f(x

))

⇤

Gaussian process (posterior) prediction (random variable)

⇤

Gaussian process posterior mean

GP Gaussian process: f ⇠ GP



m(x),k(x, x

)



, the function f is distributed as a

Gaussian process with mean function m(x) and covariance function k(x, x

)

h(x) or h(x) either ﬁxed basis function (or set of basis functions) or weight function

H or H(X) set of basis functions evaluated at all training points

I or I

the identity matrix (of size n)

⌫

(z) Bessel function of the ﬁrst kind

k(x, x

) covariance (or kernel) function evaluated at x and x

K or K(X, X) n ⇥ n covariance (or Gram) matrix

⇤

n ⇥ n

⇤

matrix K(X, X

⇤

), the covariance between training and test cases

k(x

⇤

) or k

⇤

vec tor, short for K(X, x

⇤

), when there is only a single test case

or K covariance matrix for the (noise free) f values

C. E. Rasmussen & C. K. I. Williams, Gaussian Processes for Machine Learning, the MIT Press, 2006,

ISBN 026218253X.



2006 Massachuse tts Institute of Te chnology. www.GaussianProcess.org/gpml

xviii Symbols and Notation

Symbol Meaning

covariance matrix for the (noisy) y values; for independent homoscedastic noise,

= K

+ 

⌫

(z) modiﬁed Bessel function

L(a, b) loss function, the loss of predicting b, when a is true; note argument order

log(z) natural logarithm (base e)

log

(z) logarithm to the base 2

` or `

characteristic length-scale (for input dimension d)

(z) logistic function, (z)=1/



1 + exp(z)



m(x) the mean function of a Gaussian process

µ a measure (see section A.7)

N(µ, ⌃) or N(x|µ, ⌃) (the variable x has a) Gaussian (Normal) distribution with mean vector µ and

covariance matrix ⌃

N(x) short for unit Gaussian x ⇠ N(0,I)

n and n

⇤

number of training (and test) cases

N dimension of feature space

number of hidden units in a neural network

N the natural numbers, the positive integers

O(·) big Oh; for functions f and g on N, we write f(n)=O(g(n)) if the ratio

f(n)/g(n) remains bounded as n !1

O either matrix of all zeros or di↵erential operator

y|x and p(y|x) conditional random variable y given x and its probability (density)

the regular n-polygon

(x

) or (X) feature map of input x

(or input set X)

(z) cumulative unit Gaussian: (z) = (2⇡)

1/2

1

exp(t

/2)dt

⇡(x) the sigmoid of the latent value: ⇡(x)=(f(x)) (stochastic if f (x) is stochastic)

ˆ⇡(x

⇤

) MAP prediction: ⇡ evaluated at

f(x

⇤

¯⇡(x

⇤

) mean prediction: expected value of ⇡(x

⇤

). Note, in general that ˆ⇡(x

⇤

) 6=¯⇡(x

⇤

)

R the real numbers

(f) or R

(l|x

⇤

) expected loss for predicting l, averaged w.r.t. the model’s pred. distr. at x

⇤

decision region for class c

S(s) power spectrum

(z) any sigmoid function, e.g. logistic (z ), cumulative Gaussian (z), etc.



variance of the (noise free) signal



noise variance

✓ vec tor of hyperparameters (parameters of the c ovariance function)

tr(A) trace of (square) matrix A

the circle with circumference l

V or V

q( x)

[z(x)] variance; variance of z(x) when x ⇠ q(x)

X input space and also the index set for the stochastic process

XD⇥ n matrix of the training inputs {x

}

i=1

: the design matrix

⇤

matrix of test inputs

the ith training input

the dth coordinate of the ith training input x

Z the intege rs ...,2, 1, 0, 1, 2,...

C. E. Rasmussen & C. K. I. Williams, Gaussian Processes for Machine Learning, the MIT Press, 2006,

ISBN 026218253X.



2006 Massachuse tts Institute of Te chnology. www.GaussianProcess.org/gpml

Chapter 1

Introduction

In this book we will be concerned with supervised learning, which is the problem

of learning input-output mappings from empirical data (the training dataset).

Depending on the characteristics of the output, this problem is known as either

regression, for continuous outputs, or classiﬁcation, when outputs are discrete.

A well known example is the classiﬁcation of images of handwritten digits. digit classiﬁcation

The training se t consists of small digitized images, together with a classiﬁcation

from 0,...,9, normally provided by a human. The goal is to learn a mapping

from image to classiﬁcation label, which can then be used on new, unseen

images. Supervised learning is an attractive way to attempt to tackle this

problem, since it is not easy to specify accurately the characteristics of, say, the

handwritten digit 4.

An example of a regression problem can be found in robotics, where we wish rob otic control

to learn the inverse dynamics of a robot arm. Here the task is to map from

the state of the arm (given by the positions, velocities and accelerations of the

joints) to the corresponding torques on the joints. Such a model can then be

used to compute the torques needed to move the arm along a given trajectory.

Another example would be in a chemical plant, where we might wish to predict

the yield as a function of process parameters such as temperature, pressure,

amount of catalyst e tc.

In general we denote the input as x, and the output (or target) as y. The the dataset

input is usually represented as a vector x as there are in general many input

variables—in the handwritten digit recognition example one may have a 256-

dimensional input obtained from a raster scan of a 16 ⇥ 16 image, and in the

robot arm example there are three input measurements for each joint in the

arm. The target y may either b e continuous (as in the regression case) or

discrete (as in the classiﬁcation case). We have a dataset D of n observations,

D = {(x

)|i =1,...,n}.

Given this training data we wish to make predictions for new inputs x

⇤

training is inductive

that we have not seen in the training set. Thus it is clear that the problem

at hand is inductive; we need to move from the ﬁnite training data D to a

C. E. Rasmussen & C. K. I. Williams, Gaussian Processes for Machine Learning, the MIT Press, 2006,

ISBN 026218253X.



2006 Massachuse tts Institute of Te chnology. www.GaussianProcess.org/gpml

2 Introduction

function f that makes predictions for all possible input values. To do this we

must make assumptions about the characteristics of the underlying function,

as otherwise any function which is consistent with the training data would be

equally valid. A wide variety of methods have b ee n proposed to deal with the

supervised learning problem; here we describe two common approaches. Thetwo approaches

ﬁrst is to res trict the class of functions that we consider, for example by only

considering linear functions of the input. The second approach is (speaking

rather loosely) to give a prior probability to every possible function, where

higher probabilities are given to functions that we consider to be more likely, for

example because they are smoother than other functions.

The ﬁrst approach

has an obvious problem in that we have to decide upon the richness of the class

of functions considered; if we are using a mo del based on a certain class of

functions (e.g. linear functions) and the target function is not well modelled by

this class, then the predictions will be poor. One may be tempted to increase the

ﬂexibility of the class of functions, but this runs into the danger of overﬁtting,

where we can obtain a good ﬁt to the training data, but perform badly when

making test predictions.

The second approach appears to have a serious problem, in that surely

there are an uncountably inﬁnite set of possible functions, and how are we

going to compute with this set in ﬁnite time? This is where the GaussianGaussian process

process comes to our rescue. A Gaussian process is a generalization of the

Gaussian probability distribution. Whereas a probability distribution describes

random variables which are scalars or vectors (for multivariate distributions),

a stochastic process governs the properties of functions. Leaving mathematical

sophistication aside, one can loosely think of a function as a very long ve ctor,

each entry in the vector specifying the function value f(x) at a particular input

x. It turns out, that although this idea is a little na¨ıve, it is surprisingly close

what we need. Indeed, the question of how we deal computationally with these

inﬁnite dimensional objects has the most pleasant resolution imaginable: if you

ask only for the properties of the function at a ﬁnite number of points, then

inference in the Gaussian process will give you the same answer if you ignore the

inﬁnitely many other points, as if you would have taken them all into account!

And these answers are consistent with answers to any other ﬁnite queries youconsistency

may have. One of the main attractions of the Gaussian process framework is

precisely that it unites a sophisticated and consistent view with computationaltractability

tractability.

It should come as no surprise that these ideas have been around for some

time, although they are perhaps not as well known as they might be. Indeed,

many models that are commonly employed in both machine learning and statis-

tics are in fact special cases of, or restricted kinds of Gaussian processes. In this

volume, we aim to give a systematic and uniﬁed treatment of the area, showing

connections to related models.

These two app roaches may be regarded as imposing a restriction bias and a preference

bias respectively; see e.g. Mitchell [1997].

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