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Updated: Sep 30, 2025

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
Learning nonequilibrium control forces to characterize dynamical phase transitions
Jiawei Yan1, Hugo Touchette2, Grant M Rotskoff1
1Department of Chemistry, Stanford University, Stanford, California 94305, USA.
Abstract:
Sampling the collective, dynamical fluctuations that lead to nonequilibrium pattern formation requires probing rare regions of trajectory space. Recent approaches to this problem, based on importance sampling, cloning, and spectral approximations, have yielded significant insight into nonequilibrium systems but tend to scale poorly with the size of the system, especially near dynamical phase transitions. Here we propose a machine learning algorithm that samples rare trajectories and estimates the associated large deviation functions using a many-body control force by leveraging the flexible function representation provided by deep neural networks, importance sampling in trajectory space, and stochastic optimal control theory. We show that this approach scales to hundreds of interacting particles and remains robust at dynamical phase transitions.
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