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q-bio.QM2025
Marginal Girsanov Reweighting: Stable Variance Reduction for Long-Timescale Dynamics from Biased Simulation
Yan Wang, Hao Wu, Simon Olsson
Recovering unbiased kinetic and thermodynamic observables from the enhanced sampling simulations is a central challenge in rare-event sampling. Classical Girsanov Reweighting (GR)…
cs.LG2025★ 1 cited
ConfRover: Simultaneous Modeling of Protein Conformation and Dynamics via Autoregression
Yuning Shen, Lihao Wang, Huizhuo Yuan +3
Understanding protein dynamics is critical for elucidating their biological functions. The increasing availability of molecular dynamics (MD) data enables the training of deep gene…