Projects

Research Projects & Software

Funded Projects

• Interpretable atomic-level foundation models for efficient catalysis of resource molecules

  2026–2029 NSFC Major Research Plan Project lead (PI)

• Next-generation molecular dynamics simulation and drug–target affinity prediction integrating AI and physical models

  2023–2026 National Key R&D Program (subtask) Task lead

  Parent program: AI technology for drug-target discovery and molecular generation.

• Combustion reaction dynamics simulation

  2022– NSFC Excellent Young Scientists Fund PI

Open-Source Software

• ReacNetGenerator

  Automated extraction of reaction networks and kinetic parameters from molecular dynamics trajectories.

• DeePMD-kit / DP-GEN

  Deep potential molecular dynamics package and generator, integrating neural network potential fitting for combustion reactions.

• DPA

  Deep potential atomistic models — universal large atomistic models for molecular and material simulation.