| Intrinsic magnetic topological insulators in van der Waals layered MnBi2Te4-family materials J Li, Y Li, S Du, Z Wang, BL Gu, SC Zhang, K He, W Duan, Y Xu Science Advances 5 (6), eaaw5685, 2019 | 884 | 2019 |
| Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation H Li, Z Wang, N Zou, M Ye, R Xu, X Gong, W Duan, Y Xu Nature Computational Science 2 (6), 367-377, 2022 | 88 | 2022 |
| Phonon-Limited Valley Polarization in Transition-Metal Dichalcogenides Z Lin, Y Liu, Z Wang, S Xu, S Chen, W Duan, B Monserrat Physical Review Letters 129 (2), 027401, 2022 | 18 | 2022 |
| Heterogeneous relational message passing networks for molecular dynamics simulations Z Wang, C Wang, S Zhao, Y Xu, S Hao, CY Hsieh, BL Gu, W Duan npj Computational Materials 8 (1), 1-9, 2022 | 18 | 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 | 15* | 2024 |
| Symmetry-adapted graph neural networks for constructing molecular dynamics force fields Z Wang, C Wang, S Zhao, SQ Du, Y Xu, BL Gu, WH Duan Science China Physics, Mechanics & Astronomy 64 (11), 1-9, 2021 | 15 | 2021 |
| The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4 MR AI4Science, MA Quantum arXiv preprint arXiv:2311.07361, 2023 | 12 | 2023 |
| Improving machine learning force fields for molecular dynamics simulations with fine-grained force metrics Z Wang, H Wu, L Sun, X He, Z Liu, B Shao, T Wang, TY Liu The Journal of Chemical Physics 159 (3), 2023 | 9 | 2023 |
| 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, ... arXiv preprint arXiv:2304.13542, 2023 | 6 | 2023 |
| An ensemble of VisNet, Transformer-M, and pretraining models for molecular property prediction in OGB Large-Scale Challenge@ NeurIPS 2022 Y Wang, S Li, T Wang, Z Wang, X He, B Shao, TY Liu arXiv preprint arXiv:2211.12791, 2022 | 5 | 2022 |
| AI2BMD: efficient characterization of protein dynamics with ab initio accuracy T Wang, X He, M Li, Y Wang, Z Wang, S Li, B Shao, TY Liu bioRxiv, 2023.07. 12.548519, 2023 | 1 | 2023 |
| Self-Consistency Training for Hamiltonian Prediction H Zhang, C Liu, Z Wang, X Wei, S Liu, N Zheng, B Shao, TY Liu arXiv preprint arXiv:2403.09560, 2024 | | 2024 |
| Leveraging Biomolecule and Natural Language through Multi-Modal Learning: A Survey Q Pei, L Wu, K Gao, J Zhu, Y Wang, Z Wang, T Qin, R Yan arXiv preprint arXiv:2403.01528, 2024 | | 2024 |
| Efficiently incorporating quintuple interactions into geometric deep learning force fields Z Wang, G Liu, Y Zhou, T Wang, B Shao Thirty-seventh Conference on Neural Information Processing Systems, 2023 | | 2023 |
| Does AI for science need another ImageNet Or totally different benchmarks? A case study of machine learning force fields Y Li, W Gao, L Wang, L Sun, Z Wang, J Zhan arXiv preprint arXiv:2308.05999, 2023 | | 2023 |
Wenhui DuanTsinghua University, Beijing, ChinaVerified email at tsinghua.edu.cn
