Complementing sequence-derived features with structural information extracted from fragment libraries for protein structure prediction. - Siyuan Liu 005; Tong Wang 014; Qijiang Xu; Bin Shao; Jian Yin 001; Tie-Yan Liu (BMC Bioinform., 2021)

Pre-training Co-evolutionary Protein Representation via A Pairwise Masked Language Model. - Liang He 010; Shizhuo Zhang; Lijun Wu 003; Huanhuan Xia; Fusong Ju; He Zhang; Siyuan Liu 005; Yingce Xia; Jianwei Zhu; Pan Deng; Bin Shao; Tao Qin 001; et al. (CoRR, 2021)

SAMF: a self-adaptive protein modeling framework. - Wenze Ding; Qijiang Xu; Siyuan Liu 005; Tong Wang 014; Bin Shao; Haipeng Gong; Tie-Yan Liu (Bioinform., 2021)

Improved drug-target interaction prediction with intermolecular graph transformer. - Siyuan Liu 005; Yusong Wang; Yifan Deng; Liang He 010; Bin Shao; Jian Yin 001; Nanning Zheng 001; Tie-Yan Liu; Tong Wang 014 (Briefings Bioinform., 2022)

M-OFDFT: Overcoming the Barrier of Orbital-Free Density Functional Theory for Molecular Systems Using Deep Learning. - He Zhang; Siyuan Liu 005; Jiacheng You; Chang Liu 030; Shuxin Zheng; Ziheng Lu; Tong Wang 014; Nanning Zheng 001; Bin Shao (CoRR, 2023)

Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction. - He Zhang; Chang Liu 030; Zun Wang; Xinran Wei; Siyuan Liu 005; Nanning Zheng 001; Bin Shao; Tie-Yan Liu (ICML, 2024)

Self-Consistency Training for Hamiltonian Prediction. - He Zhang; Chang Liu 030; Zun Wang; Xinran Wei; Siyuan Liu 005; Nanning Zheng 001; Bin Shao; Tie-Yan Liu (CoRR, 2024)

Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learning. - He Zhang; Siyuan Liu 005; Jiacheng You; Chang Liu 030; Shuxin Zheng; Ziheng Lu; Tong Wang 014; Nanning Zheng 001; Bin Shao (Nat. Comput. Sci., 2024)