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@HPC-AI-Team

HPC+AI Team

Welcome to the HPC+AI team

The HPC+AI Research Group is led by Professor Weile Jia at the Institute of Computing Technology, Chinese Academy of Sciences. We focus on the intersection of high-performance computing and artificial intelligence to advance scientific discovery and computational research.

🎯 Research Focus

Our research spans several interconnected areas at the cutting edge of computational research:

• AI for Science (AI4S): Developing and applying artificial intelligence methods/models for domain scientists to solve complex problems in physics, chemistry, biology, materials science, and other scientific domains.

• Large Language Models (LLMs): Research on foundational LLM training, efficient fine-tuning, inference acceleration, and their applications in scientific contexts such as literature mining, code generation, and knowledge discovery.

• High-Performance Computing (HPC): Specializing in parallel algorithms, performance optimization, and scalability of large-scale scientific computing applications and AI models on modern heterogeneous supercomputing architectures.

• First-Principles Calculations: Utilizing and developing ab-initio quantum mechanical simulation methods to achieve high-accuracy material and molecular modeling.

🚀 Mission

Our primary mission is to leverage the power of modern supercomputing infrastructure to push the boundaries of scientific research. We aim to:

• Advance Scientific Research: Provide advanced computational tools and solutions to address grand challenges in key areas like energy, environment, and health.

• Overcome Computational Limits: Break through traditional barriers in simulation scale, time, and accuracy via algorithmic innovation and extreme performance optimization.

• Pioneer the HPC+AI Paradigm: Deeply integrate high-performance computing with artificial intelligence to create new pathways for scientific exploration, with a particular focus on interdisciplinary areas emerging in the AI era.

📞 Contact

• Email: (jiaweile@ict.ac.cn)

• Address: Institute of Computing Technology, Chinese Academy of Sciences, No. 6 Kexueyuan South Road, Haidian District, Beijing, China.

We welcome inquiries and collaboration from students, researchers, and partners interested in HPC, AI, and computational research!

Popular repositories Loading

  1. MatRIS MatRIS Public

    This repository contains the official PyTorch implementation of MatRIS.

    Python 44 7

  2. lammps-deepmd-sc24 lammps-deepmd-sc24 Public

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    Public development project of the LAMMPS MD software package

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  3. deepmd-kit deepmd-kit Public

    Forked from deepmodeling/deepmd-kit

    A deep learning package for many-body potential energy representation and molecular dynamics

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  4. pexsi pexsi Public

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  5. lammps-fugaku-threadpool-sc23 lammps-fugaku-threadpool-sc23 Public

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  6. lammps-fugaku-load-balance-sc24 lammps-fugaku-load-balance-sc24 Public

    Forked from lammps/lammps

    Public development project of the LAMMPS MD software package

    C++ 1

Repositories

Showing 10 of 21 repositories
  • MLIP_Border_OP Public

    Communication OP for GNN MLIP in Lammps

    HPC-AI-Team/MLIP_Border_OP's past year of commit activity
    C++ 0 MIT 0 0 0 Updated Aug 5, 2026
  • HPC-AI-Team/mlip-finetune-agent's past year of commit activity
    Python 0 0 0 0 Updated Jul 7, 2026
  • JanusMLIP Public

    JanusMLIP is an early project for efficient training of machine learning interatomic potentials (MLIPs).

    HPC-AI-Team/JanusMLIP's past year of commit activity
    Python 0 BSD-3-Clause 0 0 0 Updated May 13, 2026
  • lammps-deepmd-sc24 Public Forked from lammps/lammps

    Public development project of the LAMMPS MD software package

    HPC-AI-Team/lammps-deepmd-sc24's past year of commit activity
    C++ 2 GPL-2.0 2,050 0 0 Updated Jan 4, 2026
  • MatRIS Public

    This repository contains the official PyTorch implementation of MatRIS.

    HPC-AI-Team/MatRIS's past year of commit activity
    Python 44 BSD-3-Clause 7 2 1 Updated Nov 7, 2025
  • .github Public

    Welcome to the HPC+AI team.

    HPC-AI-Team/.github's past year of commit activity
    1 0 0 0 Updated Nov 2, 2025
  • RF_spLU_opt Public
    HPC-AI-Team/RF_spLU_opt's past year of commit activity
    C 0 0 0 0 Updated Oct 22, 2025
  • ELoRA Public Forked from hyjwpk/ELoRA

    [ICML 2025] ELoRA: Low-Rank Adaptation for Equivariant GNNs

    HPC-AI-Team/ELoRA's past year of commit activity
    Python 0 7 0 0 Updated Jul 1, 2025
  • HPC-AI-Team/IPDPS-DPLR-POSTER's past year of commit activity
    0 0 0 0 Updated May 28, 2025
  • deepflame-dev Public Forked from deepmodeling/deepflame-dev

    A deep learning empowered open-source platform for reacting flow simulations

    HPC-AI-Team/deepflame-dev's past year of commit activity
    C++ 0 GPL-3.0 90 0 0 Updated Apr 25, 2025

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