中国科学院计算技术研究所机构知识库

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	NNQS-AFQMC: Neural Network Quantum States Enhanced Fermionic Quantum Monte Carlo 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2025, 卷号: 21, 期号: 19, 页码: 9587-9600 作者:  Xiao, Zhi-Yu;  Kan, Bowen;  Ma, Huan;  Zhao, Bowen;  Shang, Honghui 收藏  |  浏览/下载：4/0  |  提交时间：2025/12/03
	3D Spatial Learning for Adsorption Energy Prediction in Multi-Temporal Solution Systems: The MTSS Data Set and a GCN-Based Network 期刊论文 JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2025, 页码: 13 作者:  Li, Lanqi;  Luo, Rui;  Chen, Xiaolu;  Wei, Huapeng;  Zhang, Wenming;  Lu, Qiang;  Dong, Weiming;  Lu, Jianmei;  Zhang, Bing;  Tang, Fan 收藏  |  浏览/下载：4/0  |  提交时间：2025/12/03
	Multiomics Reveals the Mechanism of Natranaerobius thermophilus Adaptation to Combined Hypersaline, Alkaline, and Elevated Temperature Environments 期刊论文 JOURNAL OF PROTEOME RESEARCH, 2025, 卷号: 24, 期号: 8, 页码: 4243-4258 作者:  Xing, Qinghua;  Tao, Xinyi;  Zhang, Shanshan;  Mesbah, Noha M.;  Mao, Xinwei;  Guo, Xiaomeng;  Hu, Qingping;  Wang, Haisheng;  Zhao, Baisuo 收藏  |  浏览/下载：4/0  |  提交时间：2025/12/03 polyextremophile  three-extremes  multiomics  hypersaline  alkaline  elevatedtemperature  Natranaerobius thermophilus
	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：15/0  |  提交时间：2025/06/25
	Bridging the Gap between Transformer-Based Neural Networks and Tensor Networks for Quantum Chemistry 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2025, 页码: 14 作者:  Kan, Bowen;  Tian, Yingqi;  Wu, Yangjun;  Zhang, Yunquan;  Shang, Honghui 收藏  |  浏览/下载：13/0  |  提交时间：2025/06/25
	Accurate Calculation of Interatomic Forces with Neural Networks Based on a Generative Transformer Architecture 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 页码: 10 作者:  Lai, Juntao;  Kan, Bowen;  Wu, Yangjun;  Fu, Qiang;  Shang, Honghui;  Li, Zhenyu;  Yang, Jinlong 收藏  |  浏览/下载：64/0  |  提交时间：2024/12/06
	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：39/0  |  提交时间：2024/05/20
	PepPre: Promote Peptide Identification Using Accurate and Comprehensive Precursors 期刊论文 JOURNAL OF PROTEOME RESEARCH, 2023, 卷号: 23, 期号: 2, 页码: 574-584 作者:  Tarn, Ching;  Wu, Yu-Zhuo;  Wang, Kai-Fei 收藏  |  浏览/下载：48/0  |  提交时间：2024/05/20 mass spectrometry  peptide identification  precursor ion detection  deisotope  linear programming
	Comparative Analysis of Chemical Cross-Linking Mass Spectrometry Data Indicates That Protein STY Residues Rarely React with N-Hydroxysuccinimide Ester Cross-Linkers 期刊论文 JOURNAL OF PROTEOME RESEARCH, 2023, 卷号: 22, 期号: 8, 页码: 2593-2607 作者:  Cao, Yong;  Liu, Xin-Tong;  Mao, Peng-Zhi;  Chen, Zhen-Lin;  Tarn, Ching;  Dong, Meng-Qiu 收藏  |  浏览/下载：53/0  |  提交时间：2023/12/04 CXMS  XL-MS  NHS ester cross-linker  pLink  xiSearch  MeroX
	High-Speed Optical Mode Switch in Lithium Niobate on Insulator 期刊论文 ACS PHOTONICS, 2023, 页码: 7 作者:  Jiang, Yongheng;  Han, Xu;  Li, Yiyang;  Xiao, Huifu;  Huang, Haijin;  Zhang, Pu;  Dubey, Aditya;  Yuan, Mingrui;  Nguyen, Thach Giang;  Boes, Andreas;  Li, Yingtao;  Ren, Guanghui;  Xue, Jiuzhi;  Hao, Qinfen;  Su, Yikai;  Mitchell, Arnan;  Tian, Yonghui 收藏  |  浏览/下载：58/0  |  提交时间：2023/07/12 Optical mode switch  Lithium niobate on insulator (LNOI)  Silicon nitride  Mode-division-multiplexing (MDM)