arXiv AI
Jun 30

Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models

arXiv:2602. 16634v2 Announce Type: replace-cross Abstract: The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation.

By Yu Xie, Ludwig Winkler, Lixin Sun, Sarah Lewis, Adam E. Foster, Jos\'e Jim\'enez Luna, Tim Hempel, Michael Gastegger, Yaoyi Chen, Iryna Zaporozhets, Cecilia Clementi, Christopher M. Bishop, Frank No\'e