Stochastic Control Policies for Robust Molecular Transition Path Sampling

Excerpt

arXiv:2608.13800v1 Announce Type: new Abstract: Transition path sampling (TPS) aims to efficiently generate rare molecular transition trajectories between metastable states and is essential for understanding biomolecular mechanisms. Beyond traditional molecular dynamics (MD)-based sampling, machine learning has become central to state-of-the-art TPS. One major class of methods learns control forces during explicit MD rollouts. By preserving the underlying molecular dynamics, these methods tend t