3 papers
physics.comp-ph2026
Bridging Quantum Mechanics to Organic Liquid Properties via a Universal Force Field
Tianze Zheng, Xingyuan Xu, Zhi Wang +10
Molecular dynamics (MD) simulations are essential tools for unraveling atomistic insights into the structure and dynamics of condensed-phase systems. However, the universal and acc…
cs.LG2025
Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design
Yi He, Ailun Wang, Zhi Wang +3
Recent advances in generative models, particularly diffusion and auto-regressive models, have revolutionized fields like computer vision and natural language processing. However, t…
cs.LG2024
Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage
Tianze Zheng, Ailun Wang, Xu Han +9
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanic…