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Yingze Wang
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DeePMD-kit v2: A software package for deep potential models
J Zeng, D Zhang, D Lu, P Mo, Z Li, Y Chen, M Rynik, L Huang, Z Li, S Shi, ...
The Journal of Chemical Physics 159 (5), 2023
2332023
Dmff: an open-source automatic differentiable platform for molecular force field development and molecular dynamics simulation
X Wang, J Li, L Yang, F Chen, Y Wang, J Chang, J Chen, W Feng, ...
Journal of Chemical Theory and Computation 19 (17), 5897-5909, 2023
312023
Leak proof PDBBind: A reorganized dataset of protein-ligand complexes for more generalizable binding affinity prediction
J Li, X Guan, O Zhang, K Sun, Y Wang, D Bagni, T Head-Gordon
arXiv preprint arXiv:2308.09639, 2023
112023
Molecular Contrastive Pretraining with Collaborative Featurizations
Y Zhu, D Chen, Y Du, Y Wang, Q Liu, S Wu
Journal of Chemical Information and Modeling 64 (4), 1112-1122, 2024
62024
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design
J Li, O Zhang, K Sun, Y Wang, X Guan, D Bagni, M Haghighatlari, ...
Journal of Chemical Information and Modeling, 2024
22024
PDBBind Optimization to Create a High-Quality Protein-Ligand Binding Dataset for Binding Affinity Prediction
Y Wang, K Sun, J Li, X Guan, O Zhang, D Bagni, T Head-Gordon
arXiv preprint arXiv:2411.01223, 2024
2024
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