A deep learning functional estimator of optimal dynamics for sampling large deviations

被引:14
作者
Oakes, Tom H. E. [1 ,2 ,3 ]
Moss, Adam [1 ]
Garrahan, Juan P. [1 ,2 ,3 ]
机构
[1] Univ Nottingham, Sch Phys & Astron, Nottingham NG7 2RD, England
[2] Univ Nottingham, Ctr Math, Nottingham NG7 2RD, England
[3] Univ Nottingham, Theoret Phys Quantum Non Equilibrium Syst, Nottingham NG7 2RD, England
来源
MACHINE LEARNING-SCIENCE AND TECHNOLOGY | 2020年 / 1卷 / 03期
基金
英国工程与自然科学研究理事会;
关键词
deep learning; large deviations; condensed matter; NONEQUILIBRIUM; TRANSITION; SYSTEMS;
D O I
10.1088/2632-2153/ab95a1
中图分类号
TP18 [人工智能理论];
学科分类号
081104 ; 0812 ; 0835 ; 1405 ;
摘要
In stochastic systems, numerically sampling the relevant trajectories for the estimation of the large deviation statistics of time-extensive observables requires overcoming their exponential (in space and time) scarcity. The optimal way to access these rare events is by means of an auxiliary dynamics obtained from the original one through the so-called 'generalised Doob transformation'. While this optimal dynamics is guaranteed to exist its use is often impractical, as to define it requires the often impossible task of diagonalising a (tilted) dynamical generator. While approximate schemes have been devised to overcome this issue they are difficult to automate as they tend to require knowledge of the systems under study. Here we address this problem from the perspective of deep learning. We devise an iterative semi-supervised learning scheme which converges to the optimal or Doob dynamics with the clear advantage of requiring no prior knowledge of the system. We test our method in a paradigmatic statistical mechanics model with non-trivial dynamical fluctuations, the fully packed classical dimer model on the square lattice, showing that it compares favourably with more traditional approaches. We discuss broader implications of our results for the study of rare dynamical trajectories.
引用
收藏
页数:14
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