中国科学院计算技术研究所机构知识库

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	DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2025, 卷号: 21, 期号: 9, 页码: 4375-4385 作者:  Zeng, Jinzhe;  Zhang, Duo;  Peng, Anyang;  Zhang, Xiangyu;  He, Sensen;  Wang, Yan;  Liu, Xinzijian;  Bi, Hangrui;  Li, Yifan;  Cai, Chun;  Zhang, Chengqian;  Du, Yiming;  Zhu, Jia-Xin;  Mo, Pinghui;  Huang, Zhengtao;  Zeng, Qiyu;  Shi, Shaochen;  Qin, Xuejian;  Yu, Zhaoxi;  Luo, Chenxing;  Ding, Ye;  Liu, Yun-Pei;  Shi, Ruosong;  Wang, Zhenyu;  Bore, Sigbjorn Loland;  Chang, Junhan;  Deng, Zhe;  Ding, Zhaohan;  Han, Siyuan;  Jiang, Wanrun;  Ke, Guolin;  Liu, Zhaoqing;  Lu, Denghui;  Muraoka, Koki;  Oliaei, Hananeh;  Singh, Anurag Kumar;  Que, Haohui;  Xu, Weihong;  Xu, Zhangmancang;  Zhuang, Yong-Bin;  Dai, Jiayu;  Giese, Timothy J.;  Jia, Weile;  Xu, Ben;  York, Darrin M.;  Zhang, Linfeng;  Wang, Han 收藏  |  浏览/下载：5/0  |  提交时间：2025/06/25
	29-Billion Atoms Molecular Dynamics Simulation With Ab Initio Accuracy on 35 Million Cores of New Sunway Supercomputer 期刊论文 IEEE TRANSACTIONS ON COMPUTERS, 2025, 卷号: 74, 期号: 5, 页码: 1634-1648 作者:  Wang, Xun;  Meng, Xiangyu;  Guo, Zhuoqiang;  Li, Mingzhen;  Liu, Lijun;  Li, Mingfan;  Xiao, Qian;  Zhao, Tong;  Sun, Ninghui;  Tan, Guangming;  Jia, Weile 收藏  |  浏览/下载：5/0  |  提交时间：2025/06/25 Atoms  Accuracy  Supercomputers  Optimization  Artificial neural networks  Force  Training  Fitting  Predictive models  Nuclear power generation  High Performance Computing  Molecular Dynamics  DeePMD  Parallel Optimization  New Sunway Supercomputer
	DPA-2: a large atomic model as a multi-task learner 期刊论文 NPJ COMPUTATIONAL MATERIALS, 2024, 卷号: 10, 期号: 1, 页码: 15 作者:  Zhang, Duo;  Liu, Xinzijian;  Zhang, Xiangyu;  Zhang, Chengqian;  Cai, Chun;  Bi, Hangrui;  Du, Yiming;  Qin, Xuejian;  Peng, Anyang;  Huang, Jiameng;  Li, Bowen;  Shan, Yifan;  Zeng, Jinzhe;  Zhang, Yuzhi;  Liu, Siyuan;  Li, Yifan;  Chang, Junhan;  Wang, Xinyan;  Zhou, Shuo;  Liu, Jianchuan;  Luo, Xiaoshan;  Wang, Zhenyu;  Jiang, Wanrun;  Wu, Jing;  Yang, Yudi;  Yang, Jiyuan;  Yang, Manyi;  Gong, Fu-Qiang;  Zhang, Linshuang;  Shi, Mengchao;  Dai, Fu-Zhi;  York, Darrin M.;  Liu, Shi;  Zhu, Tong;  Zhong, Zhicheng;  Lv, Jian;  Cheng, Jun;  Jia, Weile;  Chen, Mohan;  Ke, Guolin;  Weinan, E.;  Zhang, Linfeng;  Wang, Han 收藏  |  浏览/下载：6/0  |  提交时间：2025/06/25
	Distributed Multi-GPU Ab Initio Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 卷号: 20, 期号: 2, 页码: 775-786 作者:  Xiang, Chunyang;  Jia, Weile;  Fang, Wei-Hai;  Li, Zhendong 收藏  |  浏览/下载：24/0  |  提交时间：2024/05/20
	DeePMD-kit v2: A software package for deep potential models 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2023, 卷号: 159, 期号: 5, 页码: 24 作者:  Zeng, Jinzhe;  Zhang, Duo;  Lu, Denghui;  Mo, Pinghui;  Li, Zeyu;  Chen, Yixiao;  Rynik, Marian;  Huang, Li'ang;  Li, Ziyao;  Shi, Shaochen;  Wang, Yingze;  Ye, Haotian;  Tuo, Ping;  Yang, Jiabin;  Ding, Ye;  Li, Yifan;  Tisi, Davide;  Zeng, Qiyu;  Bao, Han;  Xia, Yu;  Huang, Jiameng;  Muraoka, Koki;  Wang, Yibo;  Chang, Junhan;  Yuan, Fengbo;  Bore, Sigbjorn Loland;  Cai, Chun;  Lin, Yinnian;  Wang, Bo;  Xu, Jiayan;  Zhu, Jia-Xin;  Luo, Chenxing;  Zhang, Yuzhi;  Goodall, Rhys E. A.;  Liang, Wenshuo;  Singh, Anurag Kumar;  Yao, Sikai;  Zhang, Jingchao;  Wentzcovitch, Renata;  Han, Jiequn;  Liu, Jie;  Jia, Weile;  York, Darrin M.;  E, Weinan;  Car, Roberto;  Zhang, Linfeng;  Wang, Han 收藏  |  浏览/下载：46/0  |  提交时间：2023/12/04