From Statistical Physics to Data-Driven Modelling: with Applications to Quantitative Biology Simona Cocco pdf download
From Statistical Physics to Data-Driven Modelling: with Applications to Quantitative Biology Simona Cocco pdf download
https://ebookmass.com/product/from-statistical-physics-to-data-
driven-modelling-with-applications-to-quantitative-biology-
simona-cocco/
https://ebookmass.com/product/introduction-to-quantitative-ecology-
mathematical-and-statistical-modelling-for-beginners-essington/
https://ebookmass.com/product/introduction-to-quantitative-ecology-
mathematical-and-statistical-modelling-for-beginners-timothy-e-
essington/
https://ebookmass.com/product/an-introduction-to-statistical-learning-
with-applications-in-r-ebook/
https://ebookmass.com/product/data-driven-solutions-to-transportation-
problems-yinhai-wang/
Statistical Topics and Stochastic Models for Dependent
Data With Applications Vlad Stefan Barbu
https://ebookmass.com/product/statistical-topics-and-stochastic-
models-for-dependent-data-with-applications-vlad-stefan-barbu/
https://ebookmass.com/product/an-introduction-to-data-driven-control-
systems-ali-khaki-sedigh/
https://ebookmass.com/product/data-driven-harnessing-data-and-ai-to-
reinvent-customer-engagement-1st-edition-tom-chavez/
FROM STATISTICAL PHYSICS TO DATA-DRIVEN
MODELLING
From Statistical Physics to Data-Driven
Modelling
with Applications to Quantitative Biology
Simona Cocco
Rémi Monasson
Francesco Zamponi
Great Clarendon Street, Oxford, OX2 6DP,
United Kingdom
Oxford University Press is a department of the University of Oxford.
It furthers the University’s objective of excellence in research, scholarship,
and education by publishing worldwide. Oxford is a registered trade mark of
Oxford University Press in the UK and in certain other countries
© Simona Cocco, Rémi Monasson, and Francesco Zamponi 2022
The moral rights of the authors have been asserted
Impression: 1
All rights reserved. No part of this publication may be reproduced, stored in
a retrieval system, or transmitted, in any form or by any means, without the
prior permission in writing of Oxford University Press, or as expressly permitted
by law, by licence or under terms agreed with the appropriate reprographics
rights organization. Enquiries concerning reproduction outside the scope of the
above should be sent to the Rights Department, Oxford University Press, at the
address above
You must not circulate this work in any other form
and you must impose this same condition on any acquirer
Published in the United States of America by Oxford University Press
198 Madison Avenue, New York, NY 10016, United States of America
British Library Cataloguing in Publication Data
Data available
Library of Congress Control Number: 2022937922
ISBN 978–0–19–886474–5
DOI: 10.1093/oso/9780198864745.001.0001
Printed and bound by
CPI Group (UK) Ltd, Croydon, CR0 4YY
Links to third party websites are provided by Oxford in good faith and
for information only. Oxford disclaims any responsibility for the materials
contained in any third party website referenced in this work.
Contents
1 https://github.com/StatPhys2DataDrivenModel/DDM_Book_Tutorials
viii Preface
ods, and not act as mere consumers of statistical packages. We pursue this objective
without emphasis on mathematical rigour, but with a constant effort to develop in-
tuition and show the deep connections with standard statistical physics. While the
content of the book can be thought of as a minimal background for scientists in the
contemporary data era, it is by no means exhaustive. Our objective will be truly ac-
complished if readers then actively seek to deepen their experience and knowledge by
reading advanced machine learning or statistical inference textbooks.
As mentioned above, a large part of what follows is based on the course we gave
at ENS from 2017 to 2021. We are grateful to A. Di Gioacchino, F. Aguirre-Lopez,
and all the course students for carefully reading the manuscript and signalling us the
typos or errors. We are also deeply indebted to Jean-François Allemand and Maxime
Dahan, who first thought that such a course, covering subjects not always part of the
standard curriculum in physics, would be useful, and who strongly supported us. We
dedicate the present book to the memory of Maxime, who tragically disappeared four
years ago.
This first chapter presents basic notions of Bayesian inference, starting with the def-
initions of elementary objects in probability, and Bayes’ rule. We then discuss two
historically motivated examples of Bayesian inference, in which a single parameter has
to be inferred from data.
Fig. 1.1 A. A large complex system includes many components (black dots) that interact
together (arrows). B. An observer generally has access to a limited part of the system and
can measure the behaviour of the components therein, e.g. their characteristic activities over
time.
Visit https://ebookmass.com today to explore
a vast collection of ebooks across various
genres, available in popular formats like
PDF, EPUB, and MOBI, fully compatible with
all devices. Enjoy a seamless reading
experience and effortlessly download high-
quality materials in just a few simple steps.
Plus, don’t miss out on exciting offers that
let you access a wealth of knowledge at the
best prices!
2 Introduction to Bayesian inference
Fig. 1.2 Probabilistic description of models and data in the Bayesian framework. Each point
in the space of model parameters (triangle in the left panel) defines a distribution of possible
observations over the data space (shown by the ellipses). In turn, a specific data set (diamond
in right panel) corresponding to experimental measurements is compatible with a portion of
the model space: it defines a distribution over the models.
data and the system under investigation are considered to be stochastic. To be more
precise, we assume that there is a joint distribution of the data configurations and
of the defining parameters of the system (such as the sets of microscopic interactions
between the components or of external actions due to the environment), see figure 1.2.
The observations collected through an experiment can be thought of as a realisation
of the distribution of the configurations conditioned by the (unknown) parameters of
the system. The latter can thus be inferred through the study of the probability of the
parameters conditioned by the data. Bayesian inference offers a framework connecting
these two probability distributions, and allowing us in fine to characterise the system
from the data. We now introduce the definitions and notations needed to properly set
this framework.
y ∈ {a1 , a2 , · · · , aq } = A , (1.1)
and by
pi = Prob(y = ai ) = p(y = ai ) = p(y) (1.2)
the probability that y takes a given value y = ai , which will be equivalently written
in one of the above forms depending on the context.
For a two dimensional variable
y = (y1 , y2 ) ∈ A × B (1.3)
p(y1 , y2 )
p(y1 |y2 ) = . (1.7)
p(y2 )
Note that this definition makes sense only if p(y2 ) > 0, but of course if p(y2 ) = 0, then
also p(y1 , y2 ) = 0. The event y2 never happens, so the conditional probability does not
make sense. Furthermore, according to Eq. (1.7), p(y1 |y2 ) is correctly normalised:
P
y1 ∈A p(y1 , y2 )
X
p(y1 |y2 ) = =1. (1.8)
p(y2 )
y1 ∈A
This simple identity has a deep meaning for inference, which we will now discuss.
Suppose that we have an ensemble of M “data points” yi ∈ RL , which we denote
by Y = {yi }i=1,··· ,M , generated from a model with D (unknown to the observer)
“parameters”, which we denote by θ ∈ RD . We can rewrite Bayes’ rule as
p(Y |θ)p(θ)
p(θ|Y ) = . (1.10)
p(Y )
is called the “evidence”, and is expressed in terms of the prior and of the likelihood
through Z
p(Y ) = dθ p(Y |θ)p(θ) . (1.11)
where N is the (unknown) total number of tanks available to the Germans, and
Y = {y1 , · · · , yM } ∈ NM are the (known) factory numbers of the M destroyed tanks.
Note that, obviously, M ≤ yM ≤ N . Our goal is to infer N given Y .
In order to use Bayes’ rule, we first have to make an assumption about the prior
knowledge p(N ). For simplicity, we will assume p(N ) to be uniform in the interval
[1, Nmax ], p(N ) = 1/Nmax . A value of Nmax is easily estimated in practical applications,
but for convenience we can also take the limit Nmax → ∞ assuming p(N ) to be
a constant for all N . Note that in this limit p(N ) is not normalisable (it is called
“an improper prior”), but as we will see this may not be a serious problem: if M is
sufficiently large, the normalisation of the posterior probability is guaranteed by the
likelihood, and the limit Nmax → ∞ is well defined.
The second step consists in proposing a model of the observations and in computing
the associated likelihood. We will make the simplest assumption that the destroyed
tanks are randomly and uniformly sampled from the total number of available tanks.
Note that this assumption could be incorrect in practical applications, as for example
the Germans could have decided to send to the front the oldest tanks first, which
would bias the yi towards smaller values. The choice of the likelihood expresses our
modelling of the data generation process. If the true model is unknown, we have to
make a guess, which has an impact on our inference result.
N
There are M ways to choose M ordered numbers y1 < y2 < · · · < yM in [1, N ].
Assuming that all these choices have equal probability, the likelihood of a set Y given
N is
The German tank problem 5
1
p(Y |N ) = N
1(1 ≤ y1 < y2 < · · · < yM ≤ N ) , (1.13)
M
because all the ordered M -uples are equally probable. Here, 1(c) denotes the “indicator
function” of a condition c, which is one if c is satisfied, and zero otherwise.
Given the prior and the likelihood, using Bayes’ rule, we have
p(Y |N )p(N )
p(N |Y ) = P 0 0
, (1.14)
N 0 p(Y |N )p(N )
N −1
p(Y |N ) M 1(N ≥ yM )
p(N |Y ) = P = = p(N |yM ; M ) . (1.15)
p(Y |N 0) N 0 −1
P
N 0
0
N ≥yM M
Note that, because Y is now given and N is the variable, the condition N ≥ yM >
yM −1 > · · · > y1 ≥ 1 is equivalent to N ≥ yM , and as a result the posterior probability
of N depends on the number of data, M (here considered as a fixed constant), and on
the largest observed value, yM , only. It can be shown [1] that the denominator of the
posterior is
X N 0 −1 yM −1 yM
= , (1.16)
0
M M M −1
N ≥yM
N −1
M 1(N ≥ yM )
p(N |yM ; M ) = . (1.17)
yM −1 yM
M M −1
0.10
®
0.06 N
yM
0.04
0.02
» N ¡M
0.00
75 100 125 150 175 200
N
Fig. 1.3 Illustration of the posterior probability for the German tank problem, for M = 10
and yM = 100. The dashed vertical lines locate the typical (= yM ) and average values of N .
yM − M
hN i ∼ yM + + ··· , (1.19)
M
i.e. hN i is only slightly larger than yM . This formula has a simple interpretation.
For large M , we can assume that the yi are equally spaced in the interval [1, yM ].
The average spacing is then ∆y = (yM − M )/M . This formula tells us that
hN i = yM + ∆y is predicted to be equal to the next observation.
3. The variance of N ,
2 2 M −1
σN = N 2 − hN i = (yM − 1)(yM − M + 1) . (1.20)
(M − 2)2 (M − 3)
The variance gives us an estimate of the quality of the prediction for N . Note that
for large M , assuming yM ∝ M , we get σN /hN i ∝ 1/M , hence the relative stan-
dard deviation decreases with the number of observations. Notice that Eq. (1.18)
for the mean and Eq. (1.20) for the variance make sense only if, respectively,
M > 2 and M > 3. Again, we see a consequence of the use of an improper prior:
moments of order up to K are defined only if the number M of observations is
larger than K + 2.
For example, one can take M = 10 observations, and y10 = 100. A plot of the posterior
is given in figure 1.3. Then, hN i = 111.4, and the standard deviation is σN = 13.5.
One can also ask what the probability is that N is larger than some threshold, which
Laplace’s birth rate problem 7
is arguably the most important piece of information if you are planning the Normandy
landings. With the above choices, one finds
p(N > 150|y10 = 100) = 2.2 · 10−2 ,
p(N > 200|y10 = 100) = 1.5 · 10−3 , (1.21)
−4
p(N > 250|y10 = 100) = 2 · 10 .
More generally,
−(M −1)
Nlower bound
p(N > Nlower bound |yM ) ∝ . (1.22)
hN i
R∞
with α = y + 1 and β = M − y + 1, and Γ(x) = 0 dθ θx−1 e−θ stands for the Gamma
function. The following properties of the beta distribution are known:
• The typical value of θ, i.e. which maximizes Beta, is θ∗ = α−1
α+β−2 .
α
• The average value is hθi = α+β .
αβ
• The variance is σθ2 = (α+β)2 (α+β+1) .
A first simple question is: what would be the distribution of θ if there were no girls
observed? In that case, we would have y = 0 and
The most likely value would then be θ∗ = 0, but the average value would be hθi = 1/M .
This result is interesting: observing no girls among M births should not be necessarily
interpreted that their birth rate θ is really equal to zero, but rather that θ is likely
to be smaller than 1/M , as the expected number of events to be observed to see one
girl is 1/θ. From this point of view, it is more reasonable to estimate that θ ∼ 1/M ,
than θ = 0.
In the case of Laplace’s data, from the observed numbers, we obtain
The possibility that θ = 0.5 seems then excluded, because θ∗ ∼ hθi differs from 0.5 by
much more than the standard deviation,
but we would like to quantify more precisely the probability that, yet, the “true” value
of θ is equal to, or larger than 0.5.
where
fθ∗ (θ) = −θ∗ log θ − (1 − θ∗ ) log(1 − θ) . (1.31)
∗
A plot of fθ∗ (θ) for the value of θ that corresponds to Laplace’s observations is given
in figure 1.4. fθ∗ (θ) has a minimum when its argument θ reaches the typical value θ∗ .
Laplace’s birth rate problem 9
2.2
2.0
1.8
1.6
µ¤
fµ ¤ (µ)
1.4
1.2
1.0
0.8
Fig. 1.4 Illustration of the posterior minus log-probability fθ∗ (θ) = − log p(θ|θ∗ , M )/M for
Laplace’s birth rate problem.
Because of the factor M in the exponent, for large M , a minimum of fθ∗ (θ) induces a
very sharp maximum in p(θ|θ∗ ; M ).
We can use this property to compute the normalisation factor at the denominator
in Eq. (1.24). Expanding fθ∗ (θ) in the vicinity of θ = θ∗ , we obtain
1
fθ∗ (θ) = fθ∗ (θ∗ ) + (θ − θ∗ )2 fθ00∗ (θ∗ ) + O((θ − θ∗ )3 ) , (1.32)
2
with
1
fθ00∗ (θ∗ ) = . (1.33)
θ∗ (1 − θ∗ )
In other words, next to its peak value the posterior distribution is roughly Gaussian,
and this statement is true for all θ away from θ∗ by deviations of the order of M −1/2 .
This property helps us compute the normalisation integral,
Z 1 Z 1 ∗ ∗ 2
1
dθ e−M fθ∗ (θ) ∼ dθ e−M [fθ∗ (θ )+ 2θ∗ (1−θ∗ ) (θ−θ ) ]
0 0 (1.34)
∗ p
' e−M fθ∗ (θ ) × 2πθ∗ (1 − θ∗ )/M ,
because we can extend the Gaussian integration interval to the whole real line without
affecting the dominant order in M . We deduce the expression for the normalised
posterior density of birth rates,
∗
e−M [fθ∗ (θ)−fθ∗ (θ )]
p(θ|θ∗ ; M ) ∼ p . (1.35)
2πθ∗ (1 − θ∗ )/M
In order to compute the integral in Eq. (1.29), we need to study the regime where
θ − θ∗ is of order 1, i.e. a “large deviation” of θ. For this, we use Eq. (1.35) and expand
it around θ = 0.5, i.e.
10 Introduction to Bayesian inference
1 ∗
e−M [fθ∗ (θ)−fθ∗ (θ )]
Z
p(θ > 0.5|θ∗ ; M ) = dθ p
0.5 2πθ∗ (1 − θ∗ )/M
∗ Z 1
eM fθ∗ (θ ) 0
=p dθe−M [fθ∗ (0.5)+fθ∗ (0.5)(θ−0.5)+··· ] (1.36)
∗ ∗
2πθ (1 − θ )/M 0.5
∗
e−M [fθ∗ (0.5)−fθ∗ (θ )]
∼ p .
fθ0 ∗ (0.5) 2πθ∗ (1 − θ∗ )M
With Laplace’s data, this expression for the posterior probability that θ ≥ 0.5 could
be evaluated to give
p(θ > 0.5|θ∗ ; M ) ∼ 1.15 · 10−42 , (1.37)
which provides a convincing statistical proof that, indeed, θ < 0.5.
We conclude this discussion with three remarks:
1. The above calculation shows that the posterior probability that θ deviates from its
typical value θ∗ decays exponentially with the number of available observations,
∗
+a)−fθ∗ (θ ∗ )]
p(θ − θ∗ > a|θ∗ ; M ) ∼ e−M [fθ∗ (θ . (1.38)
where the denominator comes from the integration over the harmonic fluctuations
of the particle around the bottom of the potential. We see that the above expres-
sion is identical to Eq. (1.36) upon the substitutions θ∗ → x∗ , 0.5 → x, fθ∗ →
U, M → 1/T . Not surprisingly, having more observations reduces the uncertainty
about θ and thus the effective temperature.
Tutorial 1: diffusion coefficient from single-particle tracking 11
1.5.1 Problem
We consider a particle undergoing diffusive motion in the plane, with position r(t) =
(x(t), y(t)) at time t. The diffusion coefficient (supposed to be isotropic) is denoted by
D, and we assume that the average velocity vanishes. Measurements give access to the
positions (xi , yi ) of the particles at times ti , where i is a positive integer running from
1 to M .
Data:
Several trajectories of the particle can be downloaded from the book webpage2 , see
tutorial 1 repository. Each file contains a three-column array (ti , xi , yi ), where ti is the
time, xi and yi are the measured coordinates of the particle, and i is the measurement
index, running from 1 to M . The unit of time is seconds and displacements are in µm.
Questions:
1. Write a script to read the data. Start by the file dataN1000d2.5.dat, and plot the
trajectories in the (x, y) plane. What are
p their characteristics? How do they fill
the space? Plot the displacement ri = x2i + yi2 as a function of time. Write the
random-walk relation between displacement and time in two dimensions, defining
the diffusion coefficient D. Give a rough estimate of the diffusion coefficient from
the data.
2. Write down the probability density p({xi , yi }|D; {ti }) of the time series {xi , yi }i=1,...,M
given D, and considering the measurement times as known, fixed parameters. De-
duce, using Bayes’ rule, the posterior probability density for the diffusion coeffi-
cient, p(D|{xi , yi }; {ti }).
3. Calculate analytically the most likely value of the diffusion coefficient, its average
value, and its variance, assuming a uniform prior on D.
4. Plot the posterior distribution of D obtained from the data. Compute, for the
given datasets, the values of the mean and of the variance of D, and its most
likely value. Compare the results obtained with different number M of measures.
2 https://github.com/StatPhys2DataDrivenModel/DDM_Book_Tutorials
Visit https://ebookmass.com today to explore
a vast collection of ebooks across various
genres, available in popular formats like
PDF, EPUB, and MOBI, fully compatible with
all devices. Enjoy a seamless reading
experience and effortlessly download high-
quality materials in just a few simple steps.
Plus, don’t miss out on exciting offers that
let you access a wealth of knowledge at the
best prices!
Exploring the Variety of Random
Documents with Different Content
national, 38, 39, 41, 100;
possessed by U. S. and by States, 47;
State distinguished from federal, 51;
as to commerce, 63;
of Congress over outlying possessions, 161–163
State (in the Union), quasi-sovereign, 2;
Legislature, 2;
sovereignty of, 6–9, 55, 100;
supremacy of, 34;
powers of Legislatures derivative, 35, 36
State, powers of legislature extinguished by Congress, 36;
implied powers of, 36;
power to punish counterfeiting, 41, 42;
police power of, 43, 44, 45, 79, 81, 91, 92, 98, 121, 205, 206,
207, 208;
meaning of “State” in the Constitution, 47, 48, 141;
and U. S. possess sovereignty, 47;
subdivisions of, 48;
system of State government distinguished from federal, 51;
power of, over commerce, 64, 67;
limitation of jurisdiction of, 82;
may be petitioned, not suable, 114, 115;
what constitutes a republican form of, 128;
suability, 140;
the word “States” in the Constitution, 141;
jurisdiction of, determined, 147;
principle of relation of State to State, 147, 148;
law of in federal courts, 148;
the States mutually foreign to one another, 148;
rights of citizens of, 149;
admission of a, 156, 157;
the States indestructible, 158;
new States, 173;
limitation of power of, 176–181;
the States as limitations on the U. S., 179, 180;
appoints presidential electors, 179;
subdivision of, 180;
guaranteed a republican form of government, 180;
States and amendment of the Constitution, 180, 181;
citizenship, 213
Suffrage, 223
Supreme Court of the U. S., Marshall’s decisions, 28;
principle of interpretation, 31, 34, 39, 186;
on boundary between the federal and State systems, 51;
part of the judicial department, 56;
powers not delegated, 59;
has not defined power over commerce, 63;
nature of power of U. S. over commerce, 65, 76, 77;
decisions on Anti-Trust Act, 83, 84;
on obligation of contracts, 93;
adequacy of its authority, 106;
on executive and ministerial powers, 112;
judicial power of, 113, 114 et seq.;
jurisdiction, original and appellate, 119–136;
on the war power, 127;
nature of jurisdiction, 129–142;
determines constitutional law, 133–135;
jurisdiction under the Judiciary Act, 141;
relation to State tribunals, 144, 145;
as to republican form of government, 155, 156;
decision of as to power of Congress over Territories and
possessions, 160–163, 183, 184, 201;
on delegated powers, 175;
jurisdiction when a State is a party, 178;
function of the Judiciary, 185;
power of U. S. to acquire territory, 193;
power vested in, 194;
on the nature of American institutions, 210, 211;
on citizens’ rights, 214;
on “due process of law,” 220;
on the Fifteenth Amendment, 222, 223
“Sweeping Clause,” 26
Veto, 2
Vice-President, 108
ebookmasss.com