Weile Jia

Nanjing Tech University — China

Materials Science · Physical Sciences

8h-index759citations41works6.62yr avg
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Research Topics

Machine Learning in Materials Science(19), X-ray Diffraction in Crystallography(11), Parallel Computing and Optimization Techniques(5), Advanced NMR Techniques and Applications(4), Computational Drug Discovery Methods(3)

Publications41 total

Million-Atom Ab Initio Electron Dynamics: Discontinuous Galerkin Real-Time Time-Dependent Density Functional Theory
2025· 1 cited
Deep Learning-Enabled Supercritical Flame Simulation at Detailed Chemistry and Real-Fluid Accuracy Towards Trillion-Cell Scale
2025· 1 citedOpen Access
Caracal: A GPU-Resident Sparse LU Solver with Lightweight Fine-Grained Scheduling
2025· 1 citedOpen Access
Amino acid-induced supramolecular assembly defective carbon nitride for efficient photocatalytic CO2 reduction
Chemical Engineering Journal·2025
Integrating machine learning interatomic potentials with batched optimization for crystal structure prediction
2025Open Access
A Graph Neural Network for the Era of Large Atomistic Models
2025· 11 citedOpen Access
Efficient fine‑tuning of foundation atomistic models for reversible polymorphic phase transitions in organic molecular crystals
2025Open Access
MD-pipe: A Strong Scaling Enhanced Pipeline Architecture for Ab Initio Accuracy Molecular Dynamics
2025
Cherry: Breaking the GPU Memory Wall for Large-Scale GNN Training via Micro-Batching
2025
FastCHGNet: Training One Universal Interatomic Potential to 1.5 Hours with 32 GPUs
2025
A Graph Neural Network for the Era of Large Atomistic Models
arXiv (Cornell University)·2025· 1 citedOpen Access
FastSpMM: Leveraging Tensor Cores for Sparse Matrix Multiplication
2025Open Access
DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials
Journal of Chemical Theory and Computation·2025· 46 citedOpen Access
Scaling Neural-Network-Based Molecular Dynamics with Long-Range Electrostatic Interactions to 51 Nanoseconds per Day
arXiv (Cornell University)·2025Open Access
Efficient Long Context Fine-tuning with Chunk Flow
arXiv (Cornell University)·2025Open Access
Mario: Near Zero-cost Activation Checkpointing in Pipeline Parallelism
2025· 2 citedOpen Access
An interpretable DeePMD-kit performance model for emerging supercomputers
CCF Transactions on High Performance Computing·2025· 1 citedOpen Access
29-Billion Atoms Molecular Dynamics Simulation With Ab Initio Accuracy on 35 Million Cores of New Sunway Supercomputer
IEEE Transactions on Computers·2025· 3 cited
FastCHGNet: Training one Universal Interatomic Potential to 1.5 Hours with 32 GPUs
arXiv (Cornell University)·2024Open Access
DPA-2: a large atomic model as a multi-task learner
npj Computational Materials·2024· 97 citedOpen Access
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Frequent Co-authors

Linfeng Zhang(14), Jinzhe Zeng(13), Duo Zhang(12), Handong Wang(11), Yifan Li(10), Junhan Chang(10), Chun Cai(10), Darrin M. York(10), Chengqian Zhang(10), Wanrun Jiang(10), Guangming Tan(10), Jiameng Huang(9), Yuzhi Zhang(9), E Weinan(9), Mohan Chen(9), Xinzijian Liu(8), Hangrui Bi(8), Guolin Ke(8), Xuejian Qin(7), Yifan Shan(7)