贾伟乐 博导 中国科学院计算技术研究所
电子邮件： jiaweile@ict.ac.cn
通信地址： 中科院计算所
招生信息
招生专业：
081201-计算机系统结构
081202-计算机软件与理论
招生方向：
AI for Science, 高性能计算，智能科学计算（HPC+AI)
研究小组目前仍招收客座学生，有兴趣的同学可以发送CV到 jiaweile(at)ict.ac.cn
学习/工作经历
Awards
2025年08月，中国超算年度最佳应用奖
2024年09月，中国计算机学会高性能计算“青年科技人才奖”
2024年04月，《麻省理工科技评论》2023年中国智能计算创新人物
2023年12月，Bench Council “2023 Top 100 Open Source achievement Award”
2022年11月，ACM戈登贝尔奖入围（ACM Gordon Bell Prize Finalist)（报道：SC22官网， 计算所报道）
2022年11月，中国超算年度最佳应用奖（报道：超算最佳应用奖）
2021年11月，ACM SIGHPC新星奖, ACM中国新星提名奖
2021年1月，两院院士评选国内十大科技进展新闻（报道：人民网，中国科学报，中科院等）
2020年11月，国际计算机学会高性能计算应用"戈登贝尔奖"(ACM Gordon Bell Prize) [报道：ACM，中科院计算所，Chemical World, HPCwire]
近几年发表的论文
Conference Paper
1. [NIPS’25] Exploring Landscapes for Better Minima along Valleys; Tong Zhao, Jiacheng Li, Yuanchang Zhou, Guangming Tan*, Weile Jia*; The Thirty-ninth Annual Conference on Neural Information Processing Systems (CCF-A)
2. [NIPS’25] Skrull: Towards Efficient Long Context Fine-tuning through Dynamic Data Scheduling，Hongtao Xu, Wenting Shen, Yuanxin Wei, Ang Wang, Guo Runfan, Tianxing Wang, Yong Li, Mingzhen Li*, Weile Jia*; The Thirty-ninth Annual Conference on Neural Information Processing Systems (CCF-A)
3. [ISPA’25] Large-scale Neural Network Quantum States for ab initio Quantum Chemistry Simulations on Fugaku; Hongtao Xu, Zibo Wu, Mingzhen Li*, Weile Jia*; The 23rd IEEE International Symposium on Parallel and Distributed Processing with Applications. (CCF-C)
4. [SC’25] Deep Learning-Enabled Supercritical Flame Simulation at Detailed Chemistry and Real-Fluid Accuracy Towards Trillion-Cell Scale; Zhuoqiang Guo, Runze Mao, Lijun Liu, Guangming Tan*, Weile Jia*, Zhi Chen*; International Conference for High Performance Computing, Networking, Storage and Analysis(CCF-A)
5. [SC’25] Caracal: A GPU-Resident Sparse LU Solver with Lightweight Fine-Grained Scheduling; Jie Ren, Tingxuan Zhong, Yuxi Hong, Guofeng Feng, Xincheng Wang, Weile Jia, Hatem Ltaief, David Keyes; International Conference for High Performance Computing, Networking, Storage and Analysis(CCF-A)
6. [SC’25] Million-Atom Ab Initio Electron Dynamics: Discontinuous Galerkin Real-Time Time-Dependent Density Functional Theory; Junwei Feng, Junshi Chen, Xiangyu Zhang, Junhui Liu, Xinming Qin, Lingyun Wan, Sheng Chen, Wentiao Wu, Bingkun Hou, Yexuan Lin, Yihong Zhang, Zechuan Zhang, Yijun Hu, Weile Jia*, Hong An*, Jinlong Yang*, Wei Hu*; International Conference for High Performance Computing, Networking, Storage and Analysis(CCF-A)
7. [ICML’25] ELoRA: Low-Rank Adaptation for Equivariant GNNs; Chen Wang, Siyu Hu*, Guangming Tan*, Weile Jia*; The International Conference on Machine Learning 2025(CCF-A)
8. [ICML’25] Efficient Long Context Fine-tuning with Chunk Flow；Xiulong Yuan, Hongtao Xu, Wenting Shen, Ang Wang, Xiafei Qiu, Jie Zhang, Yuqiong Liu, Bowen Yu, Junyang Lin, Mingzhen Li, Weile Jia, Yong Li, Wei Lin; The International Conference on Machine Learning 2025 (CCF-A)
9. [ICS’25] Yan Wang, Xin He, Qinghua Guo, Kai Sheng, Dingwen Tao, Weile Jia, Zhen Xie, Hao Chen, Haoran Kong; Cherry: Breaking the GPU Memory Wall for Large-Scale GNN Training via Micro-Batching; ACM International Conference on Supercomputing (CCF-B)
10. [ISCA’25] Ning Kang, Guojun Yuan, Zihan Yan, Beining Zhang, Boyang Li, Zeyu Li, Shuo Wang, Guanglei Chen, Jiayi Rao, Zhan Wang, Weile Jia, Ninghui Sun, Guangming Tan; MD-pipe: A Strong Scaling Enhanced Pipeline Architecture for Ab Initio Accuracy Molecular Dynamics; The International Symposium on Computer Architecture (CCF-A)
11. [CF’25] Hongyu Wang, Mingzhen Li*, Weile Jia, Hailong Yang, Guangming Tan*, FastSpMM: Leveraging Tensor Cores for Sparse Matrix Multiplication, 22nd ACM International Conference on Computing Frontiers (CCF-C)
12. [IPDPS’25] Rongrong Liu, Zhuoqiang Guo, Qiuchen Sha, Tong Zhao, Haibo Li, Wei Hu, Lijun Liu, Guangming Tan, Weile Jia*; Large Scale Finite-Temperature Real-time Time Dependent Density Functional Theory Calculation with Hybrid Functional on ARM and GPU Systems; International Parallel and Distributed Processing Symposium(CCF-B)
13. [IPDPS’25] Yuanchang Zhou, Siyu Hu*, Chen Wang, Lin-Wang Wang, Guangming Tan, Weile Jia*; FastCHGNet: Training one Universal Interatomic Potential to 1.5 Hours with 32 GPUs; International Parallel and Distributed Processing Symposium (CCF-B)
14. [PPoPP’25] Weijian Liu, Mingzhen Li*, Guangming Tan, Weile Jia*; Mario: Near Zero-cost Activation Checkpointing in Pipeline Parallelism; ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming (CCF-A)
15. [SC’24] Jianxiong Li, Boyang Li, Zhuoqiang Guo, Enji Li, Lijun Liu, Guojun Yuan, Zhan Wang, Guangming Tan, Weile Jia*; Scaling Molecular Dynamics with ab initio Accuracy to 149 nanoseconds per Day. , International Conference for High Performance Computing, Networking, Storage and Analysis(CCF-A)
16. [SC’24] Mille-feuille: A Tile-Grained Mixed-Precision Single-Kernel Conjugate Gradient Solver on GPUs Dechuang Yang, Yuxuan Zhao, Yiduo Niu, Weile Jia, En Shao, Weifeng Liu, Guangming Tan, Zhou Jin*, International Conference for High Performance Computing, Networking, Storage and Analysis(CCF-A)
17. [EuroPar’24] Guofeng Feng, Hongyu Wang, Zhuoqiang Guo, Mingzhen Li*, Tong Zhao, Zhou Jin, Weile Jia, Guangming Tan and Ninghui Sun. Accelerating Large-scale Sparse LU Factorization for RF Circuit Simulation; 30th International European Conference on Parallel and Distributed Computing(CCF-B)
18. [PPoPP’24 Poster] Guofeng Feng, Weile Jia, GuangMing Tan, Ninghui Sun, Jiajia Li; H3: A Hash-table Based and Holistically Optimized High-Performance Sparse Tensor Contraction; PPoPP24: Principles and Practice of Parallel Programming 2024 Poster(CCF-B)
19. [PPoPP’24] Siyu Hu, Tong Zhao, Qiuchen Sha, Liping Liu, Lin-Wang Wang, Guangming Tan, Weile Jia; Training one DeePMD Model in Minutes: a Step Towards Online Learning. PPoPP24: Principles and Practice of Parallel Programming 2024(CCF-A)
20. [SC’23] Jianxiong Li, Tong Zhao, Zhuoqiang Guo, Shunchen Shi, Lijun Liu, Guangming Tan, Weile Jia*, Guojun Yuan, Zhan Wang*. Enhance the Strong Scaling of LAMMPS on Fugaku. International Conference for High Performance Computing, Networking, Storage and Analysis (CCF-A)
21. [AAAI’23] Siyu Hu, Wentao Zhang, Qiuchen Sha, Feng Pan, Lin-Wang Wang, Weile Jia, Guangming Tan, Tong Zhao*, RLEKF: An Optimizer for Deep Potential with Ab initio Accuracy. AAAI23(CCF-A)
22. [SC’22] Wei Hu, Hong An*, Zhuoqiang Guo†, Qingcai Jiang† , Xinming Qin† , Junshi Chen, Weile Jia* , Chao Yang, Zhaolong Luo, Jielan Li, Wentiao Wu, Guangming Tan, Dongning Jia, Qinglin Lu, Fangfang Liu, Min Tian, Fang Li, Yeqi Huang, Liyi Wang, Sha Liu, Jinlong Yang*; 2.5 million-atom ab initio electronic-structure simulation of complex metallic heterostructures with DGDFT, International Conference for High Performance Computing, Networking, Storage and Analysis (CCF-A) (Gordon Bell Prize Finalist)
23. [PPoPP’22] Zhuoqiang Guo, Denghui lu, Yujin Yan, Siyu Hu, Rongrong Liu, Guangming Tan, Ninghui Sun, Wanrun Jiang, Lijun Liu, Yixiao Chen, Linfeng Zhang, Mohan Chen, Han Wang, Weile Jia*, “Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms.” PPoPP22: Principles and Practice of Parallel Programming 2022(CCF-A)
24. [SC’20] Weile Jia, Han Wang, Mohan Chen, Denghui Lu, Lin Lin, Roberto Car, E Weinan, Linfeng Zhang*, "Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning," SC20: International Conference for High Performance Computing, Networking, Storage and Analysis, 2020, pp. 1-14, doi: 10.1109/SC41405.2020.00009.(CCF-A)(Gordon Bell Prize)
Journal Paper：
1. [TC’25] 29-Billion Atoms Molecular Dynamics Simulation with Ab InitioAccuracy on 35 Million Cores of New Sunway Supercomputer. Xun Wang*; Xiangyu Meng; Zhuoqiang Guo; Mingzhen Li*; Lijun Liu; Mingfan Li;Qian Xiao; Tong Zhao; Ninghui Sun; Guangming Tan; Weile Jia*, IEEE Transactions on Computers, doi: 10.1109/TC.2025.3540646
2. ALKPU: an active learning method for the DeePMD model with Kalman filter; H Li, X Wu, L Liu, LW Wang, L Wang, G Tan, W Jia*;
3. DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning PotentialsJinzhe 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
4. An Interpretable DeePMD-kit Performance Model for Emerging Supercomputers; Xiangyu Meng, Xun Wang*, Mingzhen Li*, Guangming Tan, Weile Jia*; CCF Transaction on High Performance Computing
5. A distributed multi-GPU ab initio density matrix renormalization group algorithm with applications to the P-cluster of nitrogenase; Chunyang Xiang, Weile Jia, Wei-Hai Fang, Zhendong Li; J. Chem. Theory Comput. 2024, 20, 2, 775–786
6. DPA-2: Towards a universal large atomic model for molecular and material simulation; Duo Zhang, Xinzijian Liu, Xiangyu Zhang, Chengqian Zhang, Chun Cai, Hangrui Bi, Yiming Du, Xuejian Qin, Jiameng Huang, Bowen Li, Yifan Shan, Jinzhe Zeng, Yuzhi Zhang, Siyuan Liu, Yifan Li, Junhan Chang, Xinyan Wang, Shuo Zhou, Jianchuan Liu, Xiaoshan Luo, Zhenyu Wang, Wanrun Jiang, Jing Wu, Yudi Yang, Jiyuan Yang, Manyi Yang, Fu-Qiang Gong, Linshuang Zhang, Mengchao Shi, Fu-Zhi Dai, Darrin M. York, Shi Liu, Tong Zhu, Zhicheng Zhong, Jian Lv, Jun Cheng, Weile Jia, Mohan Chen, Guolin Ke, Weinan E, Linfeng Zhang, Han Wang; arXiv:2312.15492
7. Jinzhe Zeng, Duo Zhang, Denghui Lu, Pinghui Mo, Zeyu Li, Yixiao Chen, Marián Rynik, Li’ang Huang, Ziyao Li, Shaochen Shi, Yingze Wang, Haotian Ye, Ping Tuo, Jiabin Yang, Ye Ding, Yifan Li, Davide Tisi, Qiyu Zeng, Han Bao, Yu Xia, Jiameng Huang, Koki Muraoka, Yibo Wang, Junhan Chang, Fengbo Yuan, Sigbjørn Løland Bore, Chun Cai, Yinnian Lin, Bo Wang, Jiayan Xu, Jia-Xin Zhu, Chenxing Luo, Yuzhi Zhang, Rhys E. A. Goodall, Wenshuo Liang, Anurag Kumar Singh, Sikai Yao, Jingchao Zhang, Renata Wentzcovitch, Jiequn Han, Jie Liu, Weile Jia, Darrin M. York, Weinan E, Roberto Car, Linfeng Zhang, Han Wang; DeePMD-kit v2: A software package for deep potential models. J. Chem. Phys. 7 August 2023; 159 (5): 054801. https://doi.org/10.1063/5.0155600
8. Yujin Yan, Haibo Li*, Tong Zhao, Lin-Wang Wang, Lin Shi, Tao Liu, Guangming Tan, Weile Jia*, Ninghui Sun*. 10-million atoms simulation of first-principle package LS3DF on Sugon supercomputer. Journal of Computer Science and Technology. doi: 10.1007/s11390-023-3011-6
9. Lijun Liu, Misaki Miyake, Li Li, Weile Jia, Yoji Shibutani, Numerical Study on the ductility improvement mechanism of dilute Mg-Ca Alloy. Computational Material Science, Volume 228, September 2023, 112381
10. Denghui Lu, Wanrun Jiang, Yixiao Chen, Linfeng Zhang, Weile Jia, Han Wang, and Mohan Chen*. DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models. Journal of Chemical Theory and Computation 2022 18 (9), 5559-5567 DOI: 10.1021/acs.jctc.2c00102
11. Denghui Lu, Han Wang, Mohan Chen, Lin Lin, Roberto Car, Weinan E, Weile Jia*, Linfeng Zhang*, 86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy, Computer Physics Communications, Volume 259, 2021, 107624, ISSN 0010-4655, https://doi.org/10.1016/j.cpc.2020.107624.
12. Wei Hu, Xinming Qin, Qingcai Jiang, Junshi Chen, Hong An, Weile Jia, Fang Li, Xin Liu, Dexun Chen, Fangfang Liu, Yuwen Zhao, Jinlong Yang, High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight, Science Bulletin, Volume 66, Issue 2, 2021, Pages 111-119, ISSN 2095-9273, https://doi.org/10.1016/j.scib.2020.06.025.
13. Leonardo Zepeda-Núñez, Yixiao Chen, Jiefu Zhang, Weile Jia, Linfeng Zhang, Lin Lin, Deep Density: Circumventing the Kohn-Sham equations via symmetry preserving neural networks, Journal of Computational Physics, Volume 443, 2021, 110523, ISSN 0021-9991, https://doi.org/10.1016/j.jcp.2021.110523.
14. Victor Wen-zhe Yu, Carmen Campos, William Dawson, Alberto García, Ville Havu, Ben Hourahine, William P. Huhn, Mathias Jacquelin, Weile Jia, Murat Keçeli, Raul Laasner, Yingzhou Li, Lin Lin, Jianfeng Lu, Jonathan Moussa, Jose E. Roman, Álvaro Vázquez-Mayagoitia, Chao Yang, Volker Blum, ELSI — An open infrastructure for electronic structure solvers, Computer Physics Communications, Volume 256, 2020, 107459, ISSN 0010-4655, DOI:https://doi.org/10.1016/j.cpc.2020.107459.
指导学生
已指导学生
武星星 硕士研究生 085404-计算机技术
现指导学生
向春阳 博士研究生 081201-计算机系统结构
张翔雨 博士研究生 081200-计算机科学与技术
杜奕明 硕士研究生 081200-计算机科学与技术
刘伟健 硕士研究生 081200-计算机科学与技术
徐宏涛 硕士研究生 081200-计算机科学与技术
李剑雄 博士研究生 081200-计算机科学与技术
李佳诚 硕士研究生 081200-计算机科学与技术
杨熹睿 硕士研究生 081200-计算机科学与技术
刘荣荣 博士研究生 081200-计算机科学与技术
周远昌 硕士研究生 081200-计算机科学与技术
程嵩博 硕士研究生 085400-电子信息
李恩吉 硕士研究生 085400-电子信息
杨锦武 博士研究生 081200-计算机科学与技术
王琛 博士研究生 081200-计算机科学与技术
郭润藩 硕士研究生 081200-计算机科学与技术
陆鹏举 硕士研究生 085400-电子信息