Author

Yanru Qu

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Preprint Aug 2026

Stochastic Control Policies for Robust Molecular Transition Path Sampling

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...

Jing-Qian Liu, Yu-Hsiang Wang, Yanru Qu et al. · 0 citations