Cambridge University Press

978-1-108-47004-9 — Mathematics for Machine Learning

Marc Peter Deisenroth , A. Aldo Faisal , Cheng Soon Ong
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Mathematics for Machine Learning

The fundamental mathematical tools needed to understand machine learning include
linear algebra, analytic geometry, matrix decompositions, vector calculus, optimiza-
tion, probability, and statistics. These topics are traditionally taught in disparate
courses, making it hard for data science or computer science students, or profes-
sionals, to efficiently learn the mathematics.
This self-contained textbook bridges the gap between mathematical and machine
learning texts, introducing the mathematical concepts with a minimum of prerequi-
sites. It uses these concepts to derive four central machine learning methods: linear
regression, principal component analysis, Gaussian mixture models, and support
vector machines. For students and others with a mathematical background, these
derivations provide a starting point to machine learning texts. For those learning
the mathematics for the first time, the methods help build intuition and practical
experience with applying mathematical concepts.
Every chapter includes worked examples and exercises to test understanding. Pro-
gramming tutorials are offered on the book’s web site.

M a r c P e t e r D e i s e n r o t h is the DeepMind Chair in Artificial Intelligence at Uni-

versity College London. Prior to this, Marc was a faculty member at Imperial College
London. His research areas include data-efficient learning, probabilistic modeling,
and autonomous decision making. His research received Best Paper Awards at the
ICRA 2014 and the ICCAS 2016. Marc has been awarded the President’s Award for
Outstanding Early Career Researcher at Imperial College London, a Google Faculty
Research Award, and a Microsoft PhD grant.

A . A l d o F a i s a l leads the Brain & Behaviour Lab at Imperial College London,

where he is faculty at the Departments of Bioengineering and Computing and a
Fellow of the Data Science Institute. He is the director of the 20Mio£ United
Kingdom Research and Innovation (UKRI) Center for Doctoral Training in AI
for Healthcare. He obtained a PhD in computational neuroscience at Cambridge
University and became Junior Research Fellow in the Computational and Biological
Learning Lab. His research is at the interface of neuroscience and machine learning
to understand and reverse engineer brains and behavior.

C h e n g S o o n O n g is Principal Research Scientist at the Machine Learning

Research Group, Data61, CSIRO and Adjunct Associate Professor at the Australian
National University. His research focuses on enabling scientific discovery by
extending statistical machine learning methods. He received his PhD in computer
science at Australian National University in 2005. He has been a lecturer in the
Department of Computer Science at ETH Zürich, and has worked in the Diagnostic
Genomics Team at NICTA in Melbourne.

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Cambridge University Press
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Marc Peter Deisenroth , A. Aldo Faisal , Cheng Soon Ong
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Mathematics for Machine

Learning

Marc Peter Deisenroth

University College London

A. Aldo Faisal
Imperial College London

Cheng Soon Ong

Data61, CSIRO

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Marc Peter Deisenroth , A. Aldo Faisal , Cheng Soon Ong
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Names: Deisenroth, Marc Peter, author. | Faisal, A. Aldo, author. | Ong, Cheng Soon, author.
Title: Mathematics for machine learning / Marc Peter Deisenroth, A. Aldo Faisal, Cheng Soon Ong.
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Includes bibliographical references and index.
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Contents

List of Symbols ix
Preface xi
Acknowledgments xv

Part I Mathematical Foundations

1 Introduction and Motivation 3

1.1 Finding Words for Intuitions 3
1.2 Two Ways to Read This Book 5
1.3 Exercises and Feedback 7

2 Linear Algebra 8
2.1 Systems of Linear Equations 10
2.2 Matrices 12
2.3 Solving Systems of Linear Equations 17
2.4 Vector Spaces 24
2.5 Linear Independence 29
2.6 Basis and Rank 33
2.7 Linear Mappings 36
2.8 Affine Spaces 48
2.9 Further Reading 50
Exercises 51

3 Analytic Geometry 57
3.1 Norms 58
3.2 Inner Products 59
3.3 Lengths and Distances 61
3.4 Angles and Orthogonality 63
3.5 Orthonormal Basis 65
3.6 Orthogonal Complement 65
3.7 Inner Product of Functions 66
3.8 Orthogonal Projections 67
3.9 Rotations 76
3.10 Further Reading 79
Exercises 80

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vi Contents

4 Matrix Decompositions 82
4.1 Determinant and Trace 83
4.2 Eigenvalues and Eigenvectors 88
4.3 Cholesky Decomposition 96
4.4 Eigendecomposition and Diagonalization 98
4.5 Singular Value Decomposition 101
4.6 Matrix Approximation 111
4.7 Matrix Phylogeny 115
4.8 Further Reading 116
Exercises 118

5 Vector Calculus 120

5.1 Differentiation of Univariate Functions 122
5.2 Partial Differentiation and Gradients 126
5.3 Gradients of Vector-Valued Functions 129
5.4 Gradients of Matrices 135
5.5 Useful Identities for Computing Gradients 138
5.6 Backpropagation and Automatic Differentiation 138
5.7 Higher-Order Derivatives 143
5.8 Linearization and Multivariate Taylor Series 144
5.9 Further Reading 149
Exercises 150

6 Probability and Distributions 152

6.1 Construction of a Probability Space 152
6.2 Discrete and Continuous Probabilities 157
6.3 Sum Rule, Product Rule, and Bayes’ Theorem 163
6.4 Summary Statistics and Independence 165
6.5 Gaussian Distribution 175
6.6 Conjugacy and the Exponential Family 182
6.7 Change of Variables/Inverse Transform 191
6.8 Further Reading 197
Exercises 198

7 Continuous Optimization 201

7.1 Optimization Using Gradient Descent 203
7.2 Constrained Optimization and Lagrange Multipliers 208
7.3 Convex Optimization 211
7.4 Further Reading 220
Exercises 221

Part II Central Machine Learning Problems

8 When Models Meet Data 225

8.1 Data, Models, and Learning 225
8.2 Empirical Risk Minimization 232

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Contents vii

8.3 Parameter Estimation 238

8.4 Probabilistic Modeling and Inference 244
8.5 Directed Graphical Models 249
8.6 Model Selection 254

9 Linear Regression 260

9.1 Problem Formulation 261
9.2 Parameter Estimation 263
9.3 Bayesian Linear Regression 273
9.4 Maximum Likelihood as Orthogonal Projection 282
9.5 Further Reading 283

10 Dimensionality Reduction with Principal Component Analysis 286

10.1 Problem Setting 286
10.2 Maximum Variance Perspective 289
10.3 Projection Perspective 293
10.4 Eigenvector Computation and Low-Rank Approximations 300
10.5 PCA in High Dimensions 302
10.6 Key Steps of PCA in Practice 303
10.7 Latent Variable Perspective 306
10.8 Further Reading 310

11 Density Estimation with Gaussian Mixture Models 314

11.1 Gaussian Mixture Model 315
11.2 Parameter Learning via Maximum Likelihood 316
11.3 EM Algorithm 325
11.4 Latent-Variable Perspective 328
11.5 Further Reading 332

12 Classification with Support Vector Machines 335

12.1 Separating Hyperplanes 337
12.2 Primal Support Vector Machine 338
12.3 Dual Support Vector Machine 347
12.4 Kernels 351
12.5 Numerical Solution 353
12.6 Further Reading 355

References 357
Index 367

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List of Symbols

Symbol Typical meaning

a, b, c, α, β, γ Scalars are lowercase
x, y, z Vectors are bold lowercase
A, B, C Matrices are bold uppercase
x⊤ , A⊤ Transpose of a vector or matrix
A−1 Inverse of a matrix
x, y Inner product of x and y
x⊤ y Dot product of x and y
B = (b1 , b2 , b3 ) (Ordered) tuple
B = [b1 , b2 , b3 ] Matrix of column vectors stacked horizontally
B = {b1 , b2 , b3 } Set of vectors (unordered)
Z, N Integers and natural numbers, respectively
R, C Real and complex numbers, respectively
Rn n-dimensional vector space of real numbers
∀x Universal quantifier: for all x
∃x Existential quantifier: there exists x
a := b a is defined as b
a =: b b is defined as a
a∝b a is proportional to b, i.e., a = constant · b
g◦f Function composition: “g after f ”
⇐⇒ If and only if
=⇒ Implies
A, C Sets
a∈A a is an element of the set A
∅ Empty set
D Number of dimensions; indexed by d = 1, . . . , D
N Number of data points; indexed by n = 1, . . . , N
Im Identity matrix of size m × m
0m,n Matrix of zeros of size m × n
1m,n Matrix of ones of size m × n
ei Standard/canonical vector (where i is the
component that is 1)
dim(V) Dimensionality of vector space V

ix

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x List of Symbols

Symbol Typical meaning

rk(A) Rank of matrix A
Im(Φ) Image of linear mapping Φ
ker(Φ) Kernel (null space) of a linear mapping Φ
span[b1 ] Span (generating set) of b1
tr(A) Trace of A
det(A) Determinant of A
|·| Absolute value or determinant (depending on context)
· Norm; Euclidean unless specified
λ Eigenvalue or Lagrange multiplier
Eλ Eigenspace corresponding to eigenvalue λ
θ Parameter vector
∂f
∂x Partial derivative of f with respect to x
df
dx Total derivative of f with respect to x
∇ Gradient
L Lagrangian
L Negative log-likelihood
n
 
k Binomial coefficient, n choose k
VX [x] Variance of x with respect to the random variable X
EX [x] Expectation of x with respect to the random variable X
CovX,Y [x, y] Covariance between x and y.
X⊥ ⊥ Y |Z X is conditionally independent of Y given Z
X ∼ p  Random variable X is distributed according to p
N µ, Σ Gaussian distribution with mean µ and covariance Σ
Ber(µ) Bernoulli distribution with parameter µ
Bin(N, µ) Binomial distribution with parameters N, µ
Beta(α, β) Beta distribution with parameters α, β

List of Abbreviations and Acronyms

Acronym Meaning
e.g. Exempli gratia (Latin: for example)
GMM Gaussian mixture model
i.e. Id est (Latin: this means)
i.i.d. Independent, identically distributed
MAP Maximum a posteriori
MLE Maximum likelihood estimation/estimator
ONB Orthonormal basis
PCA Principal component analysis
PPCA Probabilistic principal component analysis
REF Row-echelon form
SPD Symmetric, positive definite
SVM Support vector machine

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Preface

Machine learning is the latest in a long line of attempts to distill human

knowledge and reasoning into a form that is suitable for constructing machines
and engineering automated systems. As machine learning becomes more
ubiquitous and its software packages become easier to use, it is natural and
desirable that the low-level technical details are abstracted away and hidden
from the practitioner. However, this brings with it the danger that a practitioner
becomes unaware of the design decisions and, hence, the limits of machine
learning algorithms.
The enthusiastic practitioner who is interested to learn more about the magic
behind successful machine learning algorithms currently faces a daunting set of
prerequisite knowledge:
▪ Programming languages and data analysis tools
▪ Large-scale computation and the associated frameworks
▪ Mathematics and statistics and how machine learning builds on it
At universities, introductory courses on machine learning tend to spend early
parts of the course covering some of these prerequisites. For historical reasons,
courses in machine learning tend to be taught in the computer science depart-
ment, where students are often trained in the first two areas of knowledge, but
not so much in mathematics and statistics.
Current machine learning textbooks primarily focus on machine learning
algorithms and methodologies and assume that the reader is competent in math-
ematics and statistics. Therefore, these books only spend one or two chapters of
background mathematics, either at the beginning of the book or as appendices.
We have found many people who want to delve into the foundations of basic
machine learning methods who struggle with the mathematical knowledge
required to read a machine learning textbook. Having taught undergraduate
and graduate courses at universities, we find that the gap between high school
mathematics and the mathematics level required to read a standard machine
learning textbook is too big for many people.
This book brings the mathematical foundations of basic machine learning
concepts to the fore and collects the information in a single place so that this
skills gap is narrowed or even closed.

xi

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xii Preface

Why Another Book on Machine Learning?

Machine learning builds upon the language of mathematics to express concepts
that seem intuitively obvious but that are surprisingly difficult to formalize.
Once formalized properly, we can gain insights into the task we want to solve.
One common complaint of students of mathematics around the globe is that the
topics covered seem to have little relevance to practical problems. We believe
that machine learning is an obvious and direct motivation for people to learn
mathematics.
This book is intended to be a guidebook to the vast mathematical literature
“Math is linked in the that forms the foundations of modern machine learning. We motivate the need
popular mind with for mathematical concepts by directly pointing out their usefulness in the context
phobia and anxiety.
of fundamental machine learning problems. In the interest of keeping the book
You’d think we’re
discussing short, many details and more advanced concepts have been left out. Equipped
spiders.” (Strogatz, with the basic concepts presented here, and how they fit into the larger context
2014, 281) of machine learning, the reader can find numerous resources for further study,
which we provide at the end of the respective chapters. For readers with a math-
ematical background, this book provides a brief but precisely stated glimpse of
machine learning. In contrast to other books that focus on methods and models
of machine learning (MacKay, 2003; Bishop, 2006; Alpaydin, 2010; Murphy,
2012; Barber, 2012; Shalev-Shwartz and Ben-David, 2014; Rogers and Girolami,
2016) or programmatic aspects of machine learning (Müller and Guido, 2016;
Raschka and Mirjalili, 2017; Chollet and Allaire, 2018), we provide only four
representative examples of machine learning algorithms. Instead, we focus on
the mathematical concepts behind the models themselves. We hope that readers
will be able to gain a deeper understanding of the basic questions in machine
learning and connect practical questions arising from the use of machine learning
with fundamental choices in the mathematical model.
We do not aim to write a classical machine learning book. Instead, our
intention is to provide the mathematical background, applied to four central
machine learning problems, to make it easier to read other machine learning
textbooks.

Who Is the Target Audience?

As applications of machine learning become widespread in society, we believe
that everybody should have some understanding of its underlying principles. This
book is written in an academic mathematical style, which enables us to be precise
about the concepts behind machine learning. We encourage readers unfamiliar
with this seemingly terse style to persevere and to keep the goals of each topic in
mind. We sprinkle comments and remarks throughout the text, in the hope that it
provides useful guidance with respect to the big picture.
The book assumes the reader to have mathematical knowledge commonly
covered in high school mathematics and physics. For example, the reader should
have seen derivatives and integrals before, and geometric vectors in two or three
dimensions. Starting from there, we generalize these concepts. Therefore, the

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Preface xiii

target audience of the book includes undergraduate university students, evening

learners and learners participating in online machine learning courses.
In analogy to music, there are three types of interaction that people have with
machine learning:
Astute Listener The democratization of machine learning by the provision
of open-source software, online tutorials and cloud-based tools allows users to
not worry about the specifics of pipelines. Users can focus on extracting insights
from data using off-the-shelf tools. This enables non-tech-savvy domain experts
to benefit from machine learning. This is similar to listening to music; the user
is able to choose and discern between different types of machine learning, and
benefits from it. More experienced users are like music critics, asking important
questions about the application of machine learning in society such as ethics,
fairness and privacy of the individual. We hope that this book provides a founda-
tion for thinking about the certification and risk management of machine learning
systems and allows them to use their domain expertise to build better machine
learning systems.
Experienced Artist Skilled practitioners of machine learning can plug and
play different tools and libraries into an analysis pipeline. The stereotypical prac-
titioner would be a data scientist or engineer who understands machine learning
interfaces and their use cases and is able to perform wonderful feats of prediction
from data. This is similar to a virtuoso playing music, where highly skilled
practitioners can bring existing instruments to life and bring enjoyment to their
audience. Using the mathematics presented here as a primer, practitioners would
be able to understand the benefits and limits of their favourite method, and to
extend and generalize existing machine learning algorithms. We hope that this
book provides the impetus for more rigorous and principled development of
machine learning methods.
Fledgling Composer As machine learning is applied to new domains,
developers of machine learning need to develop new methods and extend existing
algorithms. They are often researchers who need to understand the mathematical
basis of machine learning and uncover relationships between different tasks. This
is similar to composers of music who, within the rules and structure of musical
theory, create new and amazing pieces. We hope this book provides a high-level
overview of other technical books for people who want to become composers of
machine learning. There is a great need in society for new researchers who are
able to propose and explore novel approaches for attacking the many challenges
of learning from data.

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Acknowledgments

We are grateful to many people who looked at early drafts of the book and suf-
fered through painful expositions of concepts. We tried to implement their ideas
that we did not vehemently disagree with. We would like to especially acknowl-
edge Christfried Webers for his careful reading of many parts of the book, and his
detailed suggestions on structure and presentation. Many friends and colleagues
have also been kind enough to provide their time and energy on different versions
of each chapter. We have been lucky to benefit from the generosity of the online
community, who have suggested improvements via github.com, which greatly
improved the book.
The following people have found bugs, proposed clarifications and suggested
relevant literature, either via github.com or personal communication. Their
names are sorted alphabetically.

Abdul-Ganiy Usman Christopher Gray

Adam Gaier Daniel McNamara
Adele Jackson Daniel Wood
Aditya Menon Darren Siegel
Alasdair Tran David Johnston
Aleksandar Krnjaic Dawei Chen
Alexander Makrigiorgos Ellen Broad
Alfredo Canziani Fengkuangtian Zhu
Ali Shafti Fiona Condon
Amr Khalifa Georgios Theodorou
Andrew Tanggara He Xin
Angus Gruen Irene Raissa Kameni
Antal A. Buss Jakub Nabaglo
Antoine Toisoul Le Cann James Hensman
Areg Sarvazyan Jamie Liu
Artem Artemev Jean Kaddour
Artyom Stepanov Jean-Paul Ebejer
Bill Kromydas Jerry Qiang
Bob Williamson Jitesh Sindhare
Boon Ping Lim John Lloyd
Chao Qu Jonas Ngnawe
Cheng Li Jon Martin
Chris Sherlock Justin Hsi
xv

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xvi Acknowledgments

Kai Arulkumaran Sandeep Mavadia

Kamil Dreczkowski Sarvesh Nikumbh
Lily Wang Sebastian Raschka
Lionel Tondji Ngoupeyou Senanayak Sesh Kumar Karri
Lydia Knüfing Seung-Heon Baek
Mahmoud Aslan Shahbaz Chaudhary
Mark Hartenstein Shakir Mohamed
Mark van der Wilk Shawn Berry
Markus Hegland Sheikh Abdul Raheem Ali
Martin Hewing Sheng Xue
Matthew Alger Sridhar Thiagarajan
Matthew Lee Syed Nouman Hasany
Maximus McCann Szymon Brych
Mengyan Zhang Thomas Bühler
Michael Bennett Timur Sharapov
Michael Pedersen Tom Melamed
Minjeong Shin Vincent Adam
Mohammad Malekzadeh Vincent Dutordoir
Naveen Kumar Vu Minh
Nico Montali Wasim Aftab
Oscar Armas Wen Zhi
Patrick Henriksen Wojciech Stokowiec
Patrick Wieschollek Xiaonan Chong
Pattarawat Chormai Xiaowei Zhang
Paul Kelly Yazhou Hao
Petros Christodoulou Yicheng Luo
Piotr Januszewski Young Lee
Pranav Subramani Yu Lu
Quyu Kong Yun Cheng
Ragib Zaman Yuxiao Huang
Rui Zhang Zac Cranko
Ryan-Rhys Griffiths Zijian Cao
Salomon Kabongo Zoe Nolan
Samuel Ogunmola

Contributors through github, whose real names were not listed on their github
profile, are the following:

SamDataMad insad empet

bumptiousmonkey HorizonP victorBigand
idoamihai cs-maillist 17SKYE
deepakiim kudo23 jessjing1995

We are also very grateful to Parameswaran Raman and the many anonymous
reviewers, organized by Cambridge University Press, who read one or more

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Acknowledgments xvii

chapters of earlier versions of the manuscript, and provided constructive

criticism that led to considerable improvements. A special mention goes to
Dinesh Singh Negi, our LATEX support for detailed and prompt advice about
LATEX-related issues. Last but not least, we are very grateful to our editor Lauren
Cowles, who has been patiently guiding us through the gestation process of this
book.

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