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Sampling Algorithms in Statistical Physics: A Guide for Statistics and Machine Learning

Sampling algorithms in statistical physics: a guide for statistics and machine learning
Authors: Faulkner, Michael F.; Livingstone, Samuel;

Sampling Algorithms in Statistical Physics: A Guide for Statistics and Machine Learning

Abstract

We discuss several algorithms for sampling from unnormalized probability distributions in statistical physics, but using the language of statistics and machine learning. We provide a self-contained introduction to some key ideas and concepts of the field, before discussing three well-known problems: phase transitions in the Ising model, the melting transition on a two-dimensional plane and simulation of an all-atom model for liquid water. We review the classical Metropolis, Glauber and molecular dynamics sampling algorithms before discussing several more recent approaches, including cluster algorithms, novel variations of hybrid Monte Carlo and Langevin dynamics and piece-wise deterministic processes such as event chain Monte Carlo. We highlight cross-over with statistics and machine learning throughout and present some results on event chain Monte Carlo and sampling from the Ising model using tools from the statistics literature. We provide a simulation study on the Ising and XY models, with reproducible code freely available online, and following this we discuss several open areas for interaction between the disciplines that have not yet been explored and suggest avenues for doing so.

39 pages, 12 figures

Country
United Kingdom
Keywords

FOS: Computer and information sciences, FOS: Physical sciences, hybrid Monte Carlo, statistical physics, Glauber dynamics, 530, Langevin dynamics, Statistics - Computation, Metropolis, molecular simulation, Ising model, Potts model, cond-mat.stat-mech, Condensed Matter - Statistical Mechanics, Computation (stat.CO), hard-disk model, stat.CO, XY model, Statistical Mechanics (cond-mat.stat-mech), Statistics, molecular dynamics, Markov chain Monte Carlo, sampling algorithms, event chain Monte Carlo

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Green