arXiv Machine Learning
Jun 10

Rare Event Analysis via Stochastic Optimal Control

arXiv:2604. 13213v2 Announce Type: replace-cross Abstract: Rare events such as conformational changes in biomolecules, phase transitions, and chemical reactions are central to the behavior of many physical systems, yet they are extremely difficult to study computationally because unbiased simulations seldom produce them.

By Yuanqi Du, Jiajun He, Dinghuai Zhang, Eric Vanden-Eijnden, Carles Domingo-Enrich
arXiv Machine Learning
Sep 18

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

The paper introduces GenAIMMD, an iterative algorithm that learns the committor function and trains a conditioned Boltzmann Generator to generate uncorrelated transition paths without prior knowledge of the reaction coordinate. This method combines transition path sampling with committor learning, enabling fully parallelizable sampling. Benchmarks on a toy model and a polymer system show a substantial performance improvement over standard TPS.

By Maximilian Negedly, Sebastian Falkner, Alessandro Coretti, Christoph Dellago