Policy-guided Monte Carlo: Reinforcement-learning Markov chain dynamics

We introduce \textit{Policy Guided Monte Carlo} (PGMC), a computational framework using reinforcement learning to improve Markov chain Monte Carlo (MCMC) sampling. The methodology is generally applicable, unbiased and opens up a new path to automated discovery of efficient MCMC samplers. After developing a general theory, we demonstrate some of PGMC's prospects on an Ising model on the kagome lattice, including when the model is in its computationally challenging kagome spin ice regime. Here, we show that PGMC is able to automatically machine learn efficient MCMC updates without a priori knowledge of the physics at hand.

[1]  Radford M. Neal Pattern Recognition and Machine Learning , 2007, Technometrics.

[2]  E A J F Peters,et al.  Rejection-free Monte Carlo sampling for general potentials. , 2011, Physical review. E, Statistical, nonlinear, and soft matter physics.

[3]  J. Rosenthal,et al.  Adaptive Gibbs samplers and related MCMC methods , 2011, 1101.5838.

[4]  Talat S. Rahman,et al.  Self-learning kinetic Monte Carlo method: Application to Cu(111) , 2005 .

[5]  R. Tweedie,et al.  Exponential convergence of Langevin distributions and their discrete approximations , 1996 .

[6]  Kurt Binder,et al.  A Guide to Monte Carlo Simulations in Statistical Physics: Frontmatter , 2009 .

[7]  Lei Wang,et al.  Exploring cluster Monte Carlo updates with Boltzmann machines. , 2017, Physical review. E.

[8]  Wang,et al.  Nonuniversal critical dynamics in Monte Carlo simulations. , 1987, Physical review letters.

[9]  Yang Qi,et al.  Self-learning quantum Monte Carlo method in interacting fermion systems , 2017 .

[10]  Yang Qi,et al.  Self-learning Monte Carlo method , 2016, 1610.03137.

[11]  Jack J. Dongarra,et al.  Guest Editors Introduction to the top 10 algorithms , 2000, Comput. Sci. Eng..

[12]  Mike Innes,et al.  Flux: Elegant machine learning with Julia , 2018, J. Open Source Softw..

[13]  Lei Wang,et al.  Recommender engine for continuous-time quantum Monte Carlo methods. , 2016, Physical review. E.

[14]  Yang Qi,et al.  Self-learning Monte Carlo method: Continuous-time algorithm , 2017, 1705.06724.

[15]  K. Damle,et al.  Cluster algorithms for frustrated two-dimensional Ising antiferromagnets via dual worm constructions. , 2016, Physical review. E.

[16]  Jorge Nocedal,et al.  Optimization Methods for Large-Scale Machine Learning , 2016, SIAM Rev..

[17]  W. K. Hastings,et al.  Monte Carlo Sampling Methods Using Markov Chains and Their Applications , 1970 .

[18]  Shane Legg,et al.  Human-level control through deep reinforcement learning , 2015, Nature.

[19]  Generalized Monte Carlo loop algorithm for two-dimensional frustrated Ising models. , 2010, Physical review. E, Statistical, nonlinear, and soft matter physics.

[20]  W. H. Weinberg,et al.  Theoretical foundations of dynamical Monte Carlo simulations , 1991 .

[21]  C. E. SHANNON,et al.  A mathematical theory of communication , 1948, MOCO.

[22]  R. Moessner,et al.  Magnetic monopoles in spin ice , 2007, Nature.

[23]  Kurt Binder,et al.  A Guide to Monte Carlo Simulations in Statistical Physics: Outlook , 2009 .

[24]  S. Naya,et al.  Antiferromagnetism. The Kagomé Ising Net , 1953 .

[25]  A. Sandvik,et al.  Quantum Monte Carlo with directed loops. , 2002, Physical review. E, Statistical, nonlinear, and soft matter physics.

[26]  R. Melko,et al.  Classical topological order in kagome ice , 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

[27]  Euclid,et al.  The annals of applied probability : an official journal of the Institute of Mathematical Statistics. , 1991 .

[28]  小谷 正雄 日本物理学会誌及びJournal of the Physical Society of Japanの月刊について , 1955 .

[29]  A. B. Bortz,et al.  A new algorithm for Monte Carlo simulation of Ising spin systems , 1975 .

[30]  M. Ogata,et al.  Exact Result of Ground-State Entropy for Ising Pyrochlore Magnets under a Magnetic Field along [111] Axis , 2002 .

[31]  Taylor Francis Online,et al.  Journal of computational and graphical statistics : a joint publication of American Statistical Association, Institute of Mathematical Statistics, Interface Foundation of North America. , 1992 .

[32]  Alan M. Ferrenberg,et al.  New Monte Carlo technique for studying phase transitions. , 1988, Physical review letters.

[33]  George Casella,et al.  A Short History of Markov Chain Monte Carlo: Subjective Recollections from Incomplete Data , 2008, 0808.2902.

[34]  Yang Qi,et al.  Self-learning Monte Carlo method and cumulative update in fermion systems , 2017 .

[35]  Monte Carlo simulation of ice models , 1997, cond-mat/9706190.

[36]  N. Metropolis,et al.  Equation of State Calculations by Fast Computing Machines , 1953, Resonance.

[37]  Fabien Alet,et al.  Directed geometrical worm algorithm applied to the quantum rotor model. , 2003, Physical review. E, Statistical, nonlinear, and soft matter physics.

[38]  A. Sokal Monte Carlo Methods in Statistical Mechanics: Foundations and New Algorithms , 1997 .

[39]  K. Binder,et al.  Dynamic properties of the Monte Carlo method in statistical mechanics , 1973 .

[40]  Ericka Stricklin-Parker,et al.  Ann , 2005 .

[41]  Jeffrey S. Rosenthal,et al.  Automatically tuned general-purpose MCMC via new adaptive diagnostics , 2016, Computational Statistics.

[42]  Xiao Yan Xu,et al.  Itinerant quantum critical point with frustration and a non-Fermi liquid , 2017, Physical Review B.

[43]  Kandel,et al.  Cluster dynamics for fully frustrated systems. , 1990, Physical review letters.

[44]  F. Cacialli Journal of Physics Condensed Matter: Preface , 2002 .

[45]  A. Gelman,et al.  Weak convergence and optimal scaling of random walk Metropolis algorithms , 1997 .

[46]  Y. Motome,et al.  Loop algorithm for classical Heisenberg models with spin-ice type degeneracy , 2010, 1006.4300.

[47]  Alan M. Ferrenberg,et al.  Optimized Monte Carlo data analysis. , 1989, Physical Review Letters.

[48]  Computing In Science & Engineering: Web Computing - Java and Grande Applications , 2003, IEEE Distributed Syst. Online.

[49]  Li Huang,et al.  Accelerated Monte Carlo simulations with restricted Boltzmann machines , 2016, 1610.02746.

[50]  Itiro Syozi,et al.  Statistics of Kagomé Lattice , 1951 .

[51]  Sheldon Goldstein,et al.  JOURNAL OF STATISTICAL PHYSICS Vol.67, Nos.5/6, June 1992 QUANTUM EQUILIBRIUM AND The , 2002 .

[52]  Alan Edelman,et al.  Julia: A Fresh Approach to Numerical Computing , 2014, SIAM Rev..

[53]  Xiao Yan Xu,et al.  Symmetry-enforced self-learning Monte Carlo method applied to the Holstein model , 2018, Physical Review B.

[54]  Wolff,et al.  Collective Monte Carlo updating for spin systems. , 1989, Physical review letters.

[55]  Gareth O. Roberts,et al.  Examples of Adaptive MCMC , 2009 .

[56]  Richard S. Sutton,et al.  Reinforcement Learning: An Introduction , 1998, IEEE Trans. Neural Networks.

[57]  Christophe Andrieu,et al.  A tutorial on adaptive MCMC , 2008, Stat. Comput..

[58]  G. Roberts,et al.  Fast Langevin based algorithm for MCMC in high dimensions , 2015, 1507.02166.