3 papers
physics.chem-ph2026
Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics
Junting Yu, Shuo-Hui Li, Ding Pan
The solvation free energy (SFE) of molecules and ions is a fundamental property governing their solvation behavior and solubility. Molecular simulations offer a route to compute SF…
physics.comp-ph2026
Differentiable free energy surface: a variational approach to directly observing rare events using generative deep-learning models
Shuo-Hui Li, Chen Chen, Yao-Wen Zhang +1
Rare events are central to the evolution of complex many-body systems, characterized as key transitional configurations on the free energy surface (FES). Conventional methods requi…
cond-mat.stat-mech2025
Deep generative modelling of canonical ensemble with differentiable thermal properties
Shuo-Hui Li, Yao-Wen Zhang, Ding Pan
It is a long-standing challenge to accurately and efficiently compute thermodynamic quantities of many-body systems at thermal equilibrium. The conventional methods, e.g., Markov c…