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 | 949 | 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 | 110 | 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 | 25* | 2024 |
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 | 24 | 2022 |
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 | 19 | 2023 |
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 | 19 | 2022 |
Long-Short-Range Message-Passing: A Fragmentation-Based Framework to Capture Non-Local Atomistic Interactions 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, 2023 | 13* | 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 | 12 | 2023 |
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 | 12 | 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 | 4 | 2022 |
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 | 3 | 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 | 2 | 2023 |
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 | 1* | 2024 |
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 |
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 | | 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 | | 2024 |
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 International Symposium on Benchmarking, Measuring and Optimization, 38-52, 2023 | | 2023 |