Symmetry-adapted graph neural networks for constructing molecular dynamics force fields. - Zun Wang 006; Chong Wang; Sibo Zhao; Shiqiao Du; Yong Xu 016; Bing-Lin Gu; Wenhui Duan (CoRR, 2021)

Heterogeneous relational message passing networks for molecular dynamics simulations. - Zun Wang 006; Chong Wang; Sibo Zhao; Yong Xu 016; Shaogang Hao; Chang Yu Hsieh; Bing-Lin Gu; Wenhui Duan (CoRR, 2021)

Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation. - He Li 021; Zun Wang 006; Nianlong Zou; Meng Ye 014; Runzhang Xu; Xiaoxun Gong; Wenhui Duan; Yong Xu 016 (Nat. Comput. Sci., 2022)

Author Correction: Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation. - He Li 021; Zun Wang 006; Nianlong Zou; Meng Ye 014; Runzhang Xu; Xiaoxun Gong; Wenhui Duan; Yong Xu 016 (Nat. Comput. Sci., 2024)

Tokenizing 3D Molecule Structure with Quantized Spherical Coordinates. - Kaiyuan Gao; Yusong Wang; Haoxiang Guan; Zun Wang 006; Qizhi Pei; John E. Hopcroft; Kun He 001; Lijun Wu 003 (KDD (1), 2026)