2 papers
physics.bio-ph2026
-Girsanov: A Generalized Method to Construct Markov State Models from Non-Equilibrium and Multiensemble Biased Simulations
Mingyuan Zhang, Yong Wang, Bettina G. Keller +1
We introduce -Girsanov, a new method for constructing Markov state models from biased enhanced-sampling molecular dynamics simulations based on Girsanov reweighting. The key ide…
cs.LG2024
Flow Matching for Optimal Reaction Coordinates of Biomolecular System
Mingyuan Zhang, Zhicheng Zhang, Hao Wu +1
We present flow matching for reaction coordinates (FMRC), a novel deep learning algorithm designed to identify optimal reaction coordinates (RC) in biomolecular reversible dynamics…