Publications since the group was set up in Feb 2025:
Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills
Mingwei Ding, Chen Huang, Yibo Hu, Yifan Li, Zitian Lu, Xingtai Yu, Duo Zhang, Wenxi Zhai, Tong Zhu, Qiangqiang Gu, Jinzhe Zeng
arXiv, 2026, 2603.25522.
DOI: 10.48550/arXiv.2603.25522
Bohrium + SciMaster: Building the Infrastructure and Ecosystem for Agentic Science at Scale
Linfeng Zhang, Siheng Chen, Yuzhu Cai, Jingyi Chai, Junhan Chang, Kun Chen, Zhi X. Chen, Zhaohan Ding, Yuwen Du, Yuanpeng Gao, Yuanpeng Gao, Jing Gao, Zhifeng Gao, Qiangqiang Gu, Yanhui Hong, Yuan Huang, Xi Fang, Xiaohong Ji, Guolin Ke, Zixing Lei, Xinyu Li, Yonggen Li, Ruo- tong Liao, Hang Lin, Xiaolu Lin, Yuxiang Liu, Xinzijian Liu, Zexi Liu, Jintan Lu, Tingjia Miao, Haohui Que, Weijie Sun, Yanfeng Wang, Bingyang Wu, Tianju Xue, Rui Ye, Jinzhe Zeng, Duoxiao Zhang, Jiahui Zhang, Tianhan Zhang, Wenchang Zhang, Yuzhi Zhang, Zezhong Zhang, Hang Zheng, Hui Zhou, Tong Zhu, Xinyu Zhu, Qin Zhou, E. Weinan
Arxiv, 2025.
DOI: 10.48550/arXiv.2512.20469
DPDispatcher: Scalable HPC Task Scheduling for AI-Driven Science
Fengbo Yuan, Zhaohan Ding, Yun-Pei Liu, Kai Cao, Jiahao Fan, Cao Thang Nguyen, Yuzhi Zhang, Haidi Wang, Yixiao Chen, Jiameng Huang, Tongqi Wen, Mingkang Liu, Yifan Li, Yong-Bin Zhuang, Hao Yu, Ping Tuo, Yaotang Zhang, Yibo Wang, Linfeng Zhang, Han Wang, Jinzhe Zeng
J. Chem. Inf. Model., 2025, 65 (22), 12155–12160.
DOI: 10.1021/acs.jcim.5c02081
DeePaTB: A deep learning powerd semi-empirical quantum mechanical method
Jin Xiao, Yingfeng Zhang, Bowen Li, Jinzhe Zeng, John Z. H. Zhang, Tong Zhu
ChemRxiv, 2025.
DOI: 10.26434/chemrxiv-2025-554jt
From Electronic Structure to Ion Transport: Photoelectron Spectroscopy and Molecular Dynamics Simulations Reveal the Role of Anions in Lithium Battery Electrolytes
Yanrong Jiang, Wenjin Cao, Xiao-Fei Gao, Jinzhe Zeng, Haoyu Cao, Shunwei Zhu, Wenhao Wang, Xue Cheng, Dongqin Sun, Feiyu Chen, Weijia Zhang, Zhubin Hu, Xue-Bin Wang
J. Phys. Chem., A, 2025, 129 (28), 6374–6384.
DOI: 10.1021/acs.jpca.5c03415
A Graph Neural Network for the Era of Large Atomistic Models
Duo Zhang, Anyang Peng, Chun Cai, Wentao Li, Yuanchang Zhou, Jinzhe Zeng, Mingyu Guo, Chengqian Zhang, Bowen Li, Hong Jiang, Tong Zhu, Weile Jia, Linfeng Zhang, Han Wang
arXiv, 2025, 2506.01686.
DOI: 10.48550/arXiv.2506.01686
Scaling Neural-Network-Based Molecular Dynamics with Long-Range Electrostatic Interactions to 51 Nanoseconds per Day
Jianxiong Li, Beining Zhang, Mingzhen Li, Siyu Hu, Jinzhe Zeng, Lijun Liu, Guojun Yuan, Zhan Wang, Guangming Tan, Weile Jia
Arxiv, 2025.
DOI: 10.48550/arXiv.2504.15508
DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials
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, Sigbj\orn L\oland 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
J. Chem. Theory Comput., 2025, 21 (9), 4375–4385.
DOI: 10.1021/acs.jctc.5c00340