3 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…
cond-mat.mtrl-sci2025
Incongruent Melting and Phase Diagram of SiC from Machine Learning Molecular Dynamics
Yu Xie, Menghang Wang, Senja Ramakers +2
Silicon carbide (SiC) is an important technological material, but its high-temperature phase diagram has remained unclear due to conflicting experimental results about congruent ve…
cond-mat.mtrl-sci2025
Revealing the proton slingshot mechanism in solid acid electrolytes through machine learning molecular dynamics
Menghang Wang, Jingxuan Ding, Grace Xiong +8
In solid acid solid electrolytes CsHPO and CsHSO, mechanisms of fast proton conduction have long been debated and attributed to either local proton hopping or polyanion…