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    • AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
      Python
      MIT License
      318482Updated May 1, 2026May 1, 2026
    • AIMNet2

      Public archive
      DEPRECATED — migrated to isayevlab/aimnetcentral
      Python
      MIT License
      37170135Updated Apr 11, 2026Apr 11, 2026
    • RitS

      Public
      Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States
      Python
      MIT License
      131900Updated Apr 7, 2026Apr 7, 2026
    • LoQI

      Public
      LoQI: Low Energy QM Informed Conformer Generation
      Python
      MIT License
      135701Updated Mar 10, 2026Mar 10, 2026
    • Python
      0400Updated Feb 26, 2026Feb 26, 2026
    • Scalable 2D GNN framework for molecular property prediction
      Python
      01300Updated Feb 4, 2026Feb 4, 2026
    • Auto3D generates low-energy conformers from SMILES/SDF
      Python
      MIT License
      3919230Updated Jan 22, 2026Jan 22, 2026
    • RSE_Atlas

      Public
      Python
      MIT License
      0510Updated Nov 21, 2025Nov 21, 2025
    • HTML
      0300Updated Oct 17, 2025Oct 17, 2025
    • A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.
      Python
      MIT License
      31300Updated Sep 10, 2025Sep 10, 2025
    • 0000Updated Jun 7, 2025Jun 7, 2025
    • Python
      0100Updated Feb 24, 2025Feb 24, 2025
    • pKa-ANI

      Public
      Accurate prediction of protein pKa with representation learning
      Python
      Other
      104640Updated Feb 15, 2025Feb 15, 2025
    • CLEO

      Public
      Python
      11000Updated Feb 3, 2025Feb 3, 2025
    • data for paper "Discovery of Crystallizable Organic Semiconductors with Machine Learning"
      Python
      1300Updated Aug 9, 2024Aug 9, 2024
    • Python
      1510Updated May 22, 2024May 22, 2024
    • Jupyter Notebook
      0000Updated Apr 26, 2024Apr 26, 2024
    • aimnet-model-zoo
      MIT License
      0200Updated Apr 23, 2024Apr 23, 2024
    • aimnetnse

      Public
      AIMNet-NSE model
      Python
      94821Updated Dec 17, 2023Dec 17, 2023
    • Auto3D generates low-energy conformers from SMILES/SDF
      Python
      MIT License
      39000Updated Sep 14, 2023Sep 14, 2023
    • DRACON

      Public
      Jupyter Notebook
      Apache License 2.0
      31602Updated Jul 6, 2023Jul 6, 2023
    • Jupyter Notebook
      0000Updated Nov 7, 2022Nov 7, 2022
    • Python
      4810Updated Jan 11, 2022Jan 11, 2022
    • utils

      Public
      Python
      0000Updated May 12, 2020May 12, 2020
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