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arXiv:1606.02718 · Physical review. B./Physical review. B

Learning thermodynamics with Boltzmann machines

Giacomo Torlai, Roger G. Melko

Published Oct 17, 2016• 251 citations
arXivHTMLPDF

Abstract

A Boltzmann machine is a stochastic neural network that has been extensively used in the layers of deep architectures for modern machine learning applications. In this paper, we develop a Boltzmann machine that is capable of modeling thermodynamic observables for physical systems in thermal equilibrium. Through unsupervised learning, we train the Boltzmann machine on data sets constructed with spin configurations importance sampled from the partition function of an Ising Hamiltonian at different temperatures using Monte Carlo (MC) methods. The trained Boltzmann machine is then used to generate spin states, for which we compare thermodynamic observables to those computed by direct MC sampling. We demonstrate that the Boltzmann machine can faithfully reproduce the observables of the physical system. Further, we observe that the number of neurons required to obtain accurate results increases as the system is brought close to criticality.

DOI
10.1103/physrevb.94.165134

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A Boltzmann machine is a stochastic neural network that has been extensively used in the layers of deep architectures for modern machine learning applications. In this paper, we develop a Boltzmann machine that is capable of modeling thermodynamic observables for physical systems in thermal equilibrium. Through unsupervised learning, we train the Boltzmann machine on data sets constructed with spin configurations importance sampled from the partition function of an Ising Hamiltonian at different temperatures using Monte Carlo (MC) methods. The trained Boltzmann machine is then used to generate spin states, for which we compare thermodynamic observables to those computed by direct MC sampling. We demonstrate that the Boltzmann machine can faithfully reproduce the observables of the physical system. Further, we observe that the number of neurons required to obtain accurate results increases as the system is brought close to criticality.
Machine learning methods are powerful in distinguishing different phases of matter in an automated way and provide a new perspective on the study of physical phenomena.We train a restricted Boltzmann machine (RBM) on data constructed with spin configurations sampled from the Ising Hamiltonian at different values of temperature and external magnetic field using Monte Carlo methods.From the trained machine we obtain the flow of iterative reconstruction of spin state configurations to faithfully reproduce the observables of the physical system.We find that the flow of the trained RBM approaches the spin configurations of the maximal possible specific heat which resemble the near-criticality region of the Ising model.In the special case of the vanishing magnetic field the trained RBM converges to the critical point of the renormalization group (RG) flow of the lattice model.Our results suggest an explanation of how the machine identifies the physical phase transitions, by recognizing certain properties of the configuration like the maximization of the specific heat, instead of associating directly the recognition procedure with the RG flow and its fixed points.Then from the reconstructed data we deduce the critical exponent associated with the magnetization to find satisfactory agreement with the actual physical value.We assume no prior knowledge about the criticality of the system and its Hamiltonian.
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We train a set of restricted Boltzmann machines (RBMs) on one- and two-dimensional Ising spin configurations at various values of temperature, generated using Monte Carlo simulations. We validate the training procedure by monitoring several estimators, including measurements of the log likelihood, with the corresponding partition functions estimated using annealed importance sampling. The effects of various choices of hyperparameters on training the RBM are discussed in detail, with a generic prescription provided. Finally, we present a closed-form expression for extracting the values of couplings, for every nnn-point interaction between the visible nodes of an RBM, in a binary system such as the Ising model. We aim at using this study as the foundation for further investigations of less well-known systems.
Machine learning is becoming widely used in condensed matter physics. Inspired by the concept of image super-resolution, we propose a method to increase the size of lattice spin configurations using deep convolutional neural networks. Through supervised learning on Monte Carlo (MC) generated spin configurations, we train networks that invert real-space renormalization decimations. We demonstrate that super-resolution can reproduce thermodynamic observables that agree with MC calculations for the one- and two-dimensional Ising model at various temperatures. We find that it is possible to predict thermodynamic quantities for lattice sizes larger than those used in training by extrapolating the parameters of the network. We use this method to compute the critical exponents of the 2D Ising model, finding good agreement with theory.
We investigate the performance of machine learning algorithms trained exclusively with configurations obtained from importance sampling Monte Carlo simulations of the two-dimensional Ising model with conserved magnetization. For supervised machine learning, we use convolutional neural networks and find that the corresponding output not only allows to locate the phase transition point with high precision, it also displays a finite-size scaling characterized by an Ising critical exponent. For unsupervised learning, restricted Boltzmann machines (RBM) are trained to generate new configurations that are then used to compute various quantities. We find that RBM generates configurations with magnetizations and energies forbidden in the original physical system. The RBM generated configurations result in energy density probability distributions with incorrect weights as well as in wrong spatial correlations. We show that shortcomings are also encountered when training RBM with configurations obtained from the non-conserved Ising model.