Weile Jia

1. Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning
   2020/05/01 by Weile Jia, Jia, Weile, Han Wang +13 · 18 citations
   Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Protein Structure and Dynamics
2. DP Compress: a Model Compression Scheme for Generating Efficient Deep Potential Models
   2021/07/05 by Denghui Lu, Wanrun Jiang, Lu, Denghui +11 · 3 citations
   Computer Science · Engineering · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Fuel Cells and Related Materials #Machine Learning in Materials Science #Topic Modeling
3. Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks
   2019/11/27 by Leonardo Zepeda-Núñez, Yixiao Chen, Zepeda-Núñez, Leonardo +9 · 2 citations
   Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Computational Physics (physics.comp-ph) #Electronic and Structural Properties of Oxides #FOS: Computer and information sciences #FOS: Mathematics #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Numerical Analysis (math.NA)
4. A distributed multi-GPU ab initio density matrix renormalization group algorithm with applications to the P-cluster of nitrogenase
   2023/11/06 by Chunyang Xiang, Xiang, Chunyang, Weile Jia +5 · 3 citations
   Chemical Engineering · Chemistry · Materials Science · #Ammonia Synthesis and Nitrogen Reduction #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Inorganic Chemistry and Materials #Iron-based superconductors research #Quantum Physics (quant-ph)
5. RLEKF: An Optimizer for Deep Potential with Ab Initio Accuracy
   2022/12/14 by Siyu Hu, Wentao Zhang, Hu, Siyu +13 · 2 citations
   Computer Science · Engineering · Earth and Planetary Sciences · #Target Tracking and Data Fusion in Sensor Networks #Inertial Sensor and Navigation #Geophysical and Geoelectrical Methods
6. Fast real-time time-dependent density functional theory calculations with the parallel transport gauge
   2018/05/27 by Weile Jia, Jia, Weile, Dong An +5 · 1 citation
   Physics and Astronomy · #Atomic and Subatomic Physics Research #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Mechanical and Optical Resonators #Spectroscopy and Quantum Chemical Studies
7. Parallel Transport Time-Dependent Density Functional Theory Calculations with Hybrid Functional on Summit
   2019/05/03 by Weile Jia, Jia, Weile, Lin‐Wang Wang +3 · 1 citation
   Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
8. 29-Billion Atoms Molecular Dynamics Simulation With Ab Initio Accuracy on 35 Million Cores of New Sunway Supercomputer
   2025/02/11 by Xun Wang, Xiangyu Meng, Zhuoqiang Guo +8 · 2 citations
   Physics and Astronomy · Computer Science · #Radiation Detection and Scintillator Technologies #Parallel Computing and Optimization Techniques #Nuclear physics research studies
9. FastCHGNet: Training one Universal Interatomic Potential to 1.5 Hours with 32 GPUs
   2024/12/30 by Siyu Hu, Zhou, Yuanchang, Chen Wang +8 · 1 citation
   Medicine · Social Sciences · #Artificial Intelligence in Healthcare and Education #Delphi Technique in Research #Distributed #FOS: Computer and information sciences #Machine Learning (cs.LG) #Parallel #and Cluster Computing (cs.DC)
10. Libra: Taming Attention Workload Skew in Long-Context LLM Training with Bounded Sequence Pool
    2026/07/25 by Yan Wang, Xiulong Yuan, Kaiming Yang +16
    Computer Science · #cs.DC