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    13 repositories

    • density-nD

      Public
      Shell
      •0•0•0•0•Updated May 10, 2026May 10, 2026

    • MAPLE

      Public
      Machine-learning force-field (MLFF)–native molecular modeling platform
      Python
      •
      Other
      •7•28•2•2•Updated Apr 21, 2026Apr 21, 2026

    • MAPLE-Website

      Public
      HTML
      •
      MIT License
      •2•0•0•1•Updated Apr 21, 2026Apr 21, 2026

    • PBPK-ML

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Apr 20, 2026Apr 20, 2026

    • PK-DataBase

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Apr 8, 2026Apr 8, 2026

    • FSGLD

      Public
      A Full-Spectrum Generative Lead Discovery (FSGLD) Pipeline via DRUG-GAN: A Multiscale Method for Drug-like/Target-specific Compound Library Generation
      Jupyter Notebook
      •
      Apache License 2.0
      •0•2•0•0•Updated Mar 24, 2026Mar 24, 2026

    • MLMM4AMBER

      Public
      Fortran
      •2•2•0•0•Updated Jan 23, 2026Jan 23, 2026

    • SiteAF3

      Public
      a universal molecular interaction modeling platform based on AlphaFold3, supporting structure prediction and analysis for various receptor-ligand type combinati…
      Python
      •
      MIT License
      •8•8•0•0•Updated Nov 12, 2025Nov 12, 2025

    • ADSeqGAN

      Public
      Auxiliary Discriminator Sequence GAN
      Python
      •
      GNU General Public License v2.0
      •1•1•0•0•Updated Nov 6, 2025Nov 6, 2025

    • NNKcat

      Public
      Supplememtal materials for NNKcat publication
      Python
      •0•0•0•0•Updated Sep 29, 2025Sep 29, 2025

    • lrip_py

      Public
      Python
      •0•0•0•0•Updated Sep 2, 2025Sep 2, 2025

    • LRIP-SF-Lead-Opt

      Public
      0•0•0•0•Updated May 24, 2025May 24, 2025

    • GSA

      Public
      Conduct GSA for a machine learning model
      C
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Mar 8, 2025Mar 8, 2025
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