| 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 | 1057 | 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 | 168 | 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 | 48* | 2024 |
| 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 | 38 | 2023 |
| 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 | 37 | 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), 53, 2022 | 26 | 2022 |
| 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 | 20 | 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 | 20 | 2023 |
| 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 | 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 | 14* | 2024 |
| Symmetry-adapted graph neural networks for constructing molecular dynamics force fields Z Wang, C Wang, SB Zhao, SQ Du, Y Xu, BL Gu, WH Duan Science China Physics, Mechanics & Astronomy 64 (11), 117211, 2021 | 14 | 2021 |
| 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 | 5 | 2022 |
| Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction H Zhang, C Liu, Z Wang, X Wei, S Liu, N Zheng, B Shao, TY Liu Forty-first International Conference on Machine Learning, 2024 | 4* | 2024 |
| QuinNet: efficiently incorporating quintuple interactions into geometric deep learning force fields Z Wang, G Liu, Y Zhou, T Wang, B Shao Proceedings of the 37th International Conference on Neural Information …, 2023 | 3* | 2023 |
| Tokenizing 3D Molecule Structure with Quantized Spherical Coordinates K Gao, Y Wang, H Guan, Z Wang, Q Pei, JE Hopcroft, K He, L Wu arXiv preprint arXiv:2412.01564, 2024 | 1 | 2024 |
| Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models Z Wang, C Liu, N Zou, H Zhang, X Wei, L Huang, L Wu, B Shao arXiv preprint arXiv:2406.03794, 2024 | 1 | 2024 |
| SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learning H Wu, L Wu, G Liu, Z Liu, B Shao, Z Wang arXiv preprint arXiv:2405.16511, 2024 | 1 | 2024 |
| NatureLM: Deciphering the Language of Nature for Scientific Discovery Y Xia, P Jin, S Xie, L He, C Cao, R Luo, G Liu, Y Wang, Z Liu, YJ Chen, ... arXiv preprint arXiv:2502.07527, 2025 | | 2025 |
| Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity E Luo, X Wei, L Huang, Y Li, H Yang, Z Wang, C Liu, Z Xia, J Zhang, ... arXiv preprint arXiv:2502.01171, 2025 | | 2025 |
| \underline {E2} Former: A Linear-time\underline {E} fficient and\underline {E} quivariant Trans\underline {former} for Scalable Molecular Modeling Y Li, L Huang, Z Ding, C Wang, X Wei, H Yang, Z Wang, C Liu, Y Shi, ... arXiv preprint arXiv:2501.19216, 2025 | | 2025 |
Wenhui DuanTsinghua University, Beijing, ChinaEmail yang diverifikasi di tsinghua.edu.cn