← 研踪 PaperTrailarXiv:2609.17736 · v2
Machine learning kinetics from molecular dynamics data
首次提交 2026-09-16 02:43
版本更新 2026-10-26 01:49
雷达观测 2026-10-29 00:36
摘要
Most molecular transitions occur on time scales far beyond direct molecular dynamics simulations. The committor, the probability that a configuration reaches a product state before a reactant state, is a central kinetic statistic, providing a mechanism-independent reaction coordinate and a foundation for transition path theory and the calculation of rates. This review surveys modern approaches for estimating the committor and related kinetic statistics from molecular simulations, with an emphasis on self-supervised methods that learn solutions of their defining dynamical equations rather than relying on labeled shooting data. We develop a common operator viewpoint connecting generator-based partial differential equations, variational principles, Markov state models, dynamical Galerkin approximation, and neural networks. Empirical and theoretical evidence points to the efficiency of these methods. We provide theoretical and practical guidance for realizing their full potential in applications, including strategies for treating non-Markovian effects and for sampling. We conclude by identifying opportunities for further research, including connections to reinforcement learning and generative modeling.
作者备注：27 pages, 5 figures
观测到的版本
相邻记录可能跳过中间版本；首次发现 v2 及以上也会标为版本更新。
v2 · 2026-10-26 01:49 · 最新观测版本
Machine learning kinetics from molecular dynamics data
Most molecular transitions occur on time scales far beyond direct molecular dynamics simulations. The committor, the probability that a configuration reaches a product state before a reactant state, is a central kinetic statistic, providing a mechanism-independent reaction coordinate and a foundation for transition path theory and the calculation of rates. This review surveys modern approaches for estimating the committor and related kinetic statistics from molecular simulations, with an emphasis on self-supervised methods that learn solutions of their defining dynamical equations rather than relying on labeled shooting data. We develop a common operator viewpoint connecting generator-based partial differential equations, variational principles, Markov state models, dynamical Galerkin approximation, and neural networks. Empirical and theoretical evidence points to the efficiency of these methods. We provide theoretical and practical guidance for realizing their full potential in applications, including strategies for treating non-Markovian effects and for sampling. We conclude by identifying opportunities for further research, including connections to reinforcement learning and generative modeling.
查看此版本解读 →查看此版本原文 ↗