SOURCE-LINKED INTELLIGENCE
Machine learning kinetics from molecular dynamics data
Most molecular transitions occur on timescales 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 r
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Evidence & attribution
- arXiv · AI, language, vision and robotics · 2026-09-15T18:43:17.000Z
First collected: 2026-09-20T08:20:57.646Z. This is not the publication date.