姓名:曾晋哲
职称:预聘副教授
单位:中国科学技术大学
邮箱:jzzeng@ustc.edu.cn
主要研究方向：1.机器学习势函数；2.计算化学智能体；3.人工智能驱动的计算化学研究的其它新兴方向。主要研究成果：1.针对生物分子体系长程作用显著、类药分子化学空间复杂和高质量数据缺乏等问题，提出DPRc、QDπ等机器学习势函数并构建QDπ数据集，实现生物分子体系高效高精度模拟；2.针对燃烧和裂解反应中自由基、过渡态采样困难的问题，发展团簇数据采集和机器学习势函数构建方法，实现甲烷燃烧与正十二烷裂解的高精度反应动力学模拟；3.针对机器学习势函数软件易用性、扩展性和协同计算能力不足的问题，开发DeePMD-kit软件，建立多框架、多模型、多模拟软件协同的开放平台；4.针对分子动力学模拟过程中轨迹分析、数据转换和任务调度依赖人工的问题，开发ReacNetGenerator、dpdata和DPDispatcher等自动化工具，并探索构建“通用智能体+计算化学技能”架构的通用计算化学智能体。
1.Mingwei Ding, Chen Huang, Yibo Hu, Yifan Li, Zitian Lu, Xingtai Yu, Duo Zhang, Wenxi Zhai, Tong Zhu*, Qiangqiang Gu*, Jinzhe Zeng*, Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills, J. Chem. Theory Comput., 2026, 22, 5919.
2.Jinzhe Zeng*, Duo Zhang, Anyang Peng, Xiangyu Zhang, Sensen He, Yan Wang, Xinzijian Liu, Hangrui Bi, Yifan Li, Chun Cai, Chengqian Zhang, Yiming Du, Jia-Xin Zhu, Pinghui Mo, Zhengtao Huang, Qiyu Zeng, Shaochen Shi, Xuejian Qin, Zhaoxi Yu, Chenxing Luo, Ye Ding, Yun-Pei Liu, Ruosong Shi, Zhenyu Wang, Sigbjørn Løland Bore, Junhan Chang, Zhe Deng, Zhaohan Ding, Siyuan Han, Wanrun Jiang, Guolin Ke, Zhaoqing Liu, Denghui Lu, Koki Muraoka, Hananeh Oliaei, Anurag Kumar Singh, Haohui Que, Weihong Xu, Zhangmancang Xu, Yong-Bin Zhuang, Jiayu Dai, Timothy J. Giese, Weile Jia, Ben Xu, Darrin M. York, Linfeng Zhang*, Han Wang*, DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials, J. Chem. Theory Comput., 2025, 21, 9, 4375-4385.
3.Jinzhe Zeng, Yujun Tao, Timothy J. Giese, Darrin M. York*, QDπ: A Quantum Deep Potential Interaction Model for Drug Discovery, J. Chem. Theory Comput., 2023, 19, 4, 1261-1275.
4.Jinzhe Zeng, Timothy J. Giese, ̧Sölen Ekesan, Darrin M. York*, Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution, J. Chem. Theory Comput., 2021, 17 (11), 6993-7009.
5.Jinzhe Zeng, Liqun Cao, Mingyuan Xu, Tong Zhu*, John Z. H. Zhang*, Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation, Nat. Commun., 2020, 11, 5713.