| Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation J Zeng, L Cao, M Xu, T Zhu, JZH Zhang Nature communications 11 (1), 5713, 2020 | 150 | 2020 |
| De novo molecule design through the molecular generative model conditioned by 3D information of protein binding sites M Xu, T Ran, H Chen Journal of Chemical Information and Modeling 61 (7), 3240-3254, 2021 | 62 | 2021 |
| Molecular dynamics simulation of zinc ion in water with an ab initio based neural network potential M Xu, T Zhu, JZH Zhang The Journal of Physical Chemistry A 123 (30), 6587-6595, 2019 | 31 | 2019 |
| A fragment quantum mechanical method for metalloproteins M Xu, X He, T Zhu, JZH Zhang Journal of chemical theory and computation 15 (2), 1430-1439, 2019 | 18 | 2019 |
| Automatically constructed neural network potentials for molecular dynamics simulation of zinc proteins M Xu, T Zhu, JZH Zhang Frontiers in Chemistry 9, 692200, 2021 | 14 | 2021 |
| Automated construction of neural network potential energy surface: The enhanced self-organizing incremental neural network deep potential method M Xu, T Zhu, JZH Zhang Journal of Chemical Information and Modeling 61 (11), 5425-5437, 2021 | 7 | 2021 |
| A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein M Xu, T Zhu, JZH Zhang Frontiers in Chemistry 6, 189, 2018 | 4 | 2018 |
| An improved 3D quantitative structure-activity relationships (QSAR) of molecules with CNN-based partial least squares model X Huo, J Xu, M Xu, H Chen Artificial Intelligence in the Life Sciences 3, 100065, 2023 | 2 | 2023 |
| EC-Conf: An Ultra-fast Diffusion Model for Molecular Conformation Generation with Equivariant Consistency Z Fan, Y Yang, M Xu, H Chen arXiv preprint arXiv:2308.00237, 2023 | 1 | 2023 |
| 3D Conformational Generative Models for Biological Structures Using Graph Information-Embedded Relative Coordinates M Xu, W Huang, M Xu, J Lei, H Chen Molecules 28 (1), 321, 2022 | 1 | 2022 |
| Fragment-based ab initio molecular dynamics simulation for combustion L Cao, J Zeng, M Xu, CH Chin, T Zhu, JZH Zhang Molecules 26 (11), 3120, 2021 | 1 | 2021 |
| GRELinker: A Graph-Based Generative Model for Molecular Linker Design with Reinforcement and Curriculum Learning H Zhang, J Huang, J Xie, W Huang, Y Yang, M Xu, J Lei, H Chen Journal of Chemical Information and Modeling, 2024 | | 2024 |
| Tree-Invent: A Novel Multipurpose Molecular Generative Model Constrained with a Topological Tree M Xu, H Chen Journal of Chemical Information and Modeling 63 (22), 7067-7082, 2023 | | 2023 |
| Node-based Knowledge Graph Contrastive Learning for Medical Relationship Prediction Z Fan, Y Yang, M Xu, H Chen arXiv preprint arXiv:2310.10138, 2023 | | 2023 |
| Tree-Invent: A novel molecular generative model constrained with topological tree M Xu, H Chen | | 2023 |
| Ab Initio Molecular Dynamics Simulation of Zinc metalloproteins with Enhanced Self-Organizing Incremental High Dimensional Neural Network M Xu, T Zhu, JZH Zhang | | 2020 |
| Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation L Cao, J Zeng, M Xu, CH Chin, T Zhu, JZH Zhang | | 2019 |
| A new fragment scheme for full quantum mechanical calculations of metalloprotein energy and atomic forces: Metal-MFCC method M Xu, T Zhu, J Zhang 第十三届全国量子化学会议论文集——第三分会: 量子, 经典和统计反应动力学, 2017 | | 2017 |
Tong Zhu (朱通)Professor, East China Normal UniversityVerified email at lps.ecnu.edu.cn
