| Direct molecular conformation generation J Zhu, Y Xia, C Liu, L Wu, S Xie, Y Wang, T Wang, T Qin, W Zhou, H Li, ... Transactions on Machine Learning Research, 2022 | 54 | 2022 |
| Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing Y Wang, T Wang, S Li, X He, M Li, Z Wang, N Zheng, B Shao, TY Liu Nature Communications 15 (1), 313, 2024 | 49* | 2024 |
| Exploring the Regulatory Function of the N‐terminal Domain of SARS‐CoV‐2 Spike Protein through Molecular Dynamics Simulation Y Li, T Wang, J Zhang, B Shao, H Gong, Y Wang, X He, S Liu, TY Liu Advanced theory and simulations 4 (10), 2100152, 2021 | 24 | 2021 |
| Improved drug–target interaction prediction with intermolecular graph transformer S Liu, Y Wang, Y Deng, L He, B Shao, J Yin, N Zheng, TY Liu, T Wang Briefings in Bioinformatics 23 (5), bbac162, 2022 | 20 | 2022 |
| Long-Short-Range Message-Passing: A Physics-Informed Framework to Capture Non-Local Interaction for Scalable Molecular Dynamics Simulation Y Li, Y Wang, L Huang, H Yang, X Wei, J Zhang, T Wang, Z Wang, B Shao, ... The Twelfth International Conference on Learning Representations, 2024 | 19 | 2024 |
| Ab initio characterization of protein molecular dynamics with AI2BMD T Wang, X He, M Li, Y Li, R Bi, Y Wang, C Cheng, X Shen, J Meng, ... Nature, 1-9, 2024 | 11* | 2024 |
| Highly accurate carbohydrate-binding site prediction with DeepGlycanSite X He, L Zhao, Y Tian, R Li, Q Chu, Z Gu, M Zheng, Y Wang, S Li, H Jiang, ... Nature Communications 15 (1), 5163, 2024 | 9 | 2024 |
| Geometric transformer with interatomic positional encoding Y Wang, S Li, T Wang, B Shao, N Zheng, TY Liu Advances in Neural Information Processing Systems 36, 2024 | 7 | 2024 |
| An ensemble of VisNet, Transformer-M, and pretraining models for molecular property prediction in OGB Large-Scale Challenge@ NeurIPS 2022 Y Wang, S Li, Z Wang, X He, B Shao, TY Liu, T Wang arXiv preprint arXiv:2211.12791, 2022 | 7* | 2022 |
| Improving AlphaFlow for Efficient Protein Ensembles Generation S Li, M Li, Y Wang, X He, N Zheng, J Zhang, PA Heng ICML 2024 AI4Science Workshop, 2024 | 2 | 2024 |
| Flow: Frame-to-Frame Coarse-grained Molecular Dynamics with SE (3) Guided Flow Matching S Li, Y Wang, M Li, J Zhang, B Shao, N Zheng, J Tang ICLR 2024 GEM Workshop, 2024 | 2 | 2024 |
| Neural PM: A Long-Range Interaction Modeling Enhancer for Geometric GNNs Y Wang, C Cheng, S Li, Y Ren, B Shao, G Liu, PA Heng, N Zheng NeurIPS 2024, 2024 | 1 | 2024 |
| Multi-weight susceptible-infected model for predicting COVID-19 in China J Zhang, N Zheng, M Liu, D Yao, Y Wang, J Wang, J Xin Neurocomputing 534, 161-170, 2023 | | 2023 |
Tie-Yan LiuPresident, Zhongguancun Academy | IEEE Fellow | ACM Fellow | AAIA FellowVerified email at bjzgca.edu.cn