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Correlation-Free Transition Path Sampling through Shooting Point Generation Guided by Committor Learning

arXiv · AI, language, vision and robotics · article · Sep 17, 2026 · UTC

Studying the dynamical behavior of a system often depends on characterizing how it transitions between long-lived states. Because such transitions are rare, observing them usually requires specialized enhanced sampling techniques. Transition Path Sampling (TPS) is a well-established method for generating reactive trajectories, which is simple to implement and does not require the definition of a preconceived reaction coordinate. However, its efficiency is limited by its sequential nature and the resulting correlations between sampled paths. Previous work addressed this limitation by combining

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