A Perspective on Deep Learning for Molecular Modeling and Simulations. - Jun Zhang 071; Yao-Kun Lei; Zhen Zhang; Junhan Chang; Maodong Li; Xu Han; Lijiang Yang; Yi Isaac Yang; Yi Qin Gao (CoRR, 2020)

Deep Reinforcement Learning of Transition States. - Jun Zhang 071; Yao-Kun Lei; Zhen Zhang; Xu Han; Maodong Li; Lijiang Yang; Yi Isaac Yang; Yi Qin Gao (CoRR, 2020)

Molecular CT: Unifying Geometry and Representation Learning for Molecules at Different Scales. - Jun Zhang 071; Yaqiang Zhou; Yao-Kun Lei; Yi Isaac Yang; Yi Qin Gao (CoRR, 2020)

Few-Shot Learning of Accurate Folding Landscape for Protein Structure Prediction. - Jun Zhang 071; Sirui Liu 001; Mengyun Chen; Haotian Chu; Min Wang 037; Zidong Wang 010; Jialiang Yu; Ningxi Ni; Fan Yu; Diqing Chen; Yi Isaac Yang; Boxin Xue; et al. (CoRR, 2022)

Generating High-Precision Force Fields for Molecular Dynamics Simulations to Study Chemical Reaction Mechanisms using Molecular Configuration Transformer. - Sihao Yuan; Xu Han; Zhaoxin Xie; Cheng Fan; Yi Isaac Yang; Yi Qin Gao (CoRR, 2024)

Enhanced Sampling, Public Dataset and Generative Model for Drug-Protein Dissociation Dynamics. - Maodong Li; Jiying Zhang; Bin Feng; Wenqi Zeng; Dechin Chen; Zhijun Pan; Yu Li; Zijing Liu; Yi Isaac Yang (CoRR, 2025)