Infinite Physical Monkey: Do Deep Learning Methods Really Perform Better in Conformation Generation? - Haotian Zhang; Jintu Zhang; Huifeng Zhao; Dejun Jiang 002; Yafeng Deng (CoRR, 2023)

Efficient and accurate large library ligand docking with KarmaDock. - Xujun Zhang; Odin Zhang; Chao Shen 008; Wanglin Qu; Shicheng Chen; Hanqun Cao; Yu Kang 002; Zhe Wang 041; Ercheng Wang; Jintu Zhang; Yafeng Deng; Furui Liu; et al. (Nat. Comput. Sci., 2023)

Quasiclassical Trajectory Simulation as a Protocol to Build Locally Accurate Machine Learning Potentials. - Jintu Zhang; Haotian Zhang; Zhixin Qin; Yu Kang 002; Xin Hong; Tingjun Hou (J. Chem. Inf. Model., 2023)

On the Dynamic Mechanism of Long-Flexible Fatty Acid Binding to Fatty Acid Binding Protein: Resolving the Long-Standing Debate. - Haiyi Chen; Yue Guo; Shengqing Ye; Jintu Zhang; Haotian Zhang; Na Liu; Rui Zhou; Tingjun Hou; Hongguang Xia; Yu Kang 002; Mojie Duan (J. Chem. Inf. Model., 2023)

ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling. - Odin Zhang; Jintu Zhang; Jieyu Jin; Xujun Zhang; Renling Hu; Chao Shen 008; Hanqun Cao; Hongyan Du; Yu Kang 002; Yafeng Deng; Furui Liu; Guangyong Chen; et al. (Nat. Mac. Intell., 2023)

Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets. - Zhe Wang 041; Haiyang Zhong; Jintu Zhang; Peichen Pan; Dong Wang; Huanxiang Liu; Xiaojun Yao; Tingjun Hou; Yu Kang 002 (J. Chem. Inf. Model., 2023)

TB-IECS: an accurate machine learning-based scoring function for virtual screening. - Xujun Zhang; Chao Shen 008; Dejun Jiang 002; Jintu Zhang; Qing Ye; Lei Xu 035; Tingjun Hou; Peichen Pan; Yu Kang 002 (J. Cheminformatics, 2023)

Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein-Cyclic Peptide Complexes. - Huifeng Zhao; Dejun Jiang 002; Chao Shen 008; Jintu Zhang; Xujun Zhang; Xiaorui Wang; Dou Nie; Tingjun Hou; Yu Kang 002 (J. Chem. Inf. Model., 2024)

A Scalable and Quantum-Accurate Foundation Model for Biomolecular Force Field via Linearly Tensorized Quadrangle Attention. - Qun Su; Kai Zhu; Qiaolin Gou; Jintu Zhang; Renling Hu; Yurong Li; Yongze Wang; Hui Zhang; Ziyi You; Linlong Jiang; Yu Kang 002; Jike Wang; et al. (CoRR, 2025)