| A perspective on deep learning for molecular modeling and simulations J Zhang, YK Lei, Z Zhang, J Chang, M Li, X Han, L Yang, YI Yang, ... The Journal of Physical Chemistry A 124 (34), 6745-6763, 2020 | 51 | 2020 |
| Deep reinforcement learning of transition states J Zhang, YK Lei, Z Zhang, X Han, M Li, L Yang, YI Yang, YQ Gao Physical Chemistry Chemical Physics 23 (11), 6888-6895, 2021 | 23 | 2021 |
| Deep representation learning for complex free-energy landscapes J Zhang, YK Lei, X Che, Z Zhang, YI Yang, YQ Gao The journal of physical chemistry letters 10 (18), 5571-5576, 2019 | 21 | 2019 |
| Deep learning for variational multiscale molecular modeling J Zhang, YK Lei, YI Yang, YQ Gao The Journal of Chemical Physics 153 (17), 2020 | 12 | 2020 |
| Dynamic electric field complicates chemical reactions in solutions YK Lei, J Zhang, Z Zhang, YQ Gao The Journal of Physical Chemistry Letters 10 (11), 2991-2997, 2019 | 12 | 2019 |
| Deep Learning for Y Lei, YI Yang, YQ Gao | 6 | 2019 |
| Molecular ct: Unifying geometry and representation learning for molecules at different scales J Zhang, Y Zhou, YK Lei, YI Yang, YQ Gao arXiv preprint arXiv:2012.11816, 2020 | 5 | 2020 |
| Phase Transition between Crystalline Variants of Ordinary Ice M Li, J Zhang, H Niu, YK Lei, X Han, L Yang, Z Ye, YI Yang, YQ Gao The Journal of Physical Chemistry Letters 13 (36), 8601-8606, 2022 | 4 | 2022 |
| Reinforcement Learning for Multi-Scale Molecular Modeling J Zhang, Y Lei, YI Yang, YQ Gao | 1 | 2020 |
| Learning clustered representation for complex free energy landscapes J Zhang, YK Lei, X Che, Z Zhang, YI Yang, YQ Gao arXiv preprint arXiv:1906.02852, 2019 | 1 | 2019 |
| A brief review of integrated tempering sampling molecular simulation X Han, YK Lei, M Li, YQ Gao Chemical Physics Reviews 5 (1), 2024 | | 2024 |
| Learning QM/MM Potential using Equivariant Multiscale Model YK Lei, K Yagi, Y Sugita | | 2024 |
| 基于非线性降维寻找反应坐标 张珍， 雷曜坤， 张骏， 高毅勤 化学物理学报, 927-934, 2023 | | 2023 |
| Reaction coordinates by nonlinear dimensionality reduction Z Zhang, YK Lei, J Zhang, YQ Gao Chinese Journal of Chemical Physics 35 (6), 927-934, 2022 | | 2022 |
| Locating Transition Zone in Phase Space YK Lei, Z Zhang, X Han, YI Yang, J Zhang, YQ Gao Journal of Chemical Theory and Computation 18 (10), 6124-6133, 2022 | | 2022 |
| Atomistic View of Homogeneous Nucleation of Water into Polymorphic Ices M Li, J Zhang, N Haiyang, YK Lei, X Han, L Yang, Z Ye, YI Yang, YQ Gao arXiv preprint arXiv:2111.12234, 2021 | | 2021 |
| 凝聚相化学反应中动力学效应的重要性研究 雷曜坤， 张骏， 张珍， 高毅勤 中国科学: 化学, 2020 | | 2020 |
