2 papers
stat.ML2026
Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models
Yu Xie, Ludwig Winkler, Lixin Sun +10
The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation. Recently, diffusion models such as BioE…
physics.chem-ph2024
Accurate nuclear quantum statistics on machine-learned classical effective potentials
Iryna Zaporozhets, Félix Musil, Venkat Kapil +1
The contribution of nuclear quantum effects (NQEs) to the properties of various hydrogen-bound systems, including biomolecules, is increasingly recognized. Despite the development…