Zun Wang

Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation

He Li, Zun Wang, Nianlong Zou et al. · Nature Computational Science · 2022 · 199 citations · Full text

Quantum Science, Engineering, Physics +7

Ab initio characterization of protein molecular dynamics with AI2BMD

Tong Wang, Xinheng He, Mingyu Li et al. · Nature · 2024 · 97 citations · Full text

Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing

Yusong Wang, Tong Wang, Shaoning Li et al. · Nature Communications · 2024 · 72 citations · Full text

Phonon-Limited Valley Polarization in Transition-Metal Dichalcogenides

Zuzhang Lin, Yizhou Liu, Zun Wang et al. · Physical Review Letters · 2022 · 44 citations

Transition Metal Chalcogenides, Polariton Dynamic, Multiphonon Processes +12

Heterogeneous relational message passing networks for molecular dynamics simulations

Zun Wang, Chong Wang, Sibo Zhao et al. · npj Computational Materials · 2022 · 24 citations · Full text

Engineering, Homogeneous Graph, Bulk Properties +19