37 citations · 37 across the 3 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2026
Accelerating dynamic simulations of photoexcited materials and their evolution by electron-informed machine learning
Yunzhe Jia, Fankai Xie, Yunfei Bai +3
Nonadiabatic coupled electron-nuclear dynamics upon electronic excitation underpin the microscopic mechanism and rational modulation of diverse photoinduced functional phenomena in…
physics.chem-ph2026
Graph Neural Network Force Fields (GPTFF-mol) for Organic Molecules from Optimization Trajectories (OpenGEM26)
Yifan Huang, Fankai Xie, Jiangnan Zheng +3
Density functional theory (DFT) serves as a reliable tool for atomistic molecular simulations, while machine learning potentials have become powerful complements to balance accurac…