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@isayevlab Isayev Lab @ Carnegie Mellon

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    26 repositories

    • Auto3D_pkg

      Public
      Auto3D generates low-energy conformers from SMILES/SDF
      Python
      •
      MIT License
      •39•196•4•0•Updated Aug 27, 2026Aug 27, 2026

    • LoQI

      Public
      LoQI: Low Energy QM Informed Conformer Generation
      Python
      •
      MIT License
      •13•62•2•1•Updated Aug 25, 2026Aug 25, 2026

    • aimnetcentral

      Public
      AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
      Python
      •
      MIT License
      •32•106•0•2•Updated Aug 24, 2026Aug 24, 2026

    • interaction_energy_benchmark

      Public
      Python
      •0•5•0•0•Updated Aug 20, 2026Aug 20, 2026

    • RitS

      Public
      Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States
      Python
      •
      MIT License
      •13•25•0•0•Updated Aug 9, 2026Aug 9, 2026

    • ligand_strain

      Public
      Jupyter Notebook
      •
      MIT License
      •0•3•0•0•Updated Jul 20, 2026Jul 20, 2026

    • PROBE

      Public
      Knowing when to trust machine-learned interatomic potentials
      Python
      •
      MIT License
      •3•11•0•0•Updated Jun 16, 2026Jun 16, 2026

    • AIMNet2

      Public archive
      DEPRECATED — migrated to isayevlab/aimnetcentral
      Python
      •
      MIT License
      •36•170•13•5•Updated Apr 11, 2026Apr 11, 2026

    • AIMNet-X2D

      Public
      Scalable 2D GNN framework for molecular property prediction
      Python
      •0•13•0•0•Updated Feb 4, 2026Feb 4, 2026

    • RSE_Atlas

      Public
      Python
      •
      MIT License
      •0•6•1•0•Updated Nov 21, 2025Nov 21, 2025

    • HPLC_anomaly

      Public
      HTML
      •0•5•0•0•Updated Oct 17, 2025Oct 17, 2025

    • geom-drugs-3dgen-evaluation

      Public
      A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.
      machine-learningcheminformaticscomputational-chemistry
      machine-learningcheminformaticscomputational-chemistrygenerative-modeldrug-discovery
      Python
      •
      MIT License
      •3•16•0•0•Updated Sep 10, 2025Sep 10, 2025

    • csp7-blindtest-group16-MaromIsayev

      Public
      0•0•0•0•Updated Jun 7, 2025Jun 7, 2025

    • pcm_glitter

      Public
      Python
      •0•1•0•0•Updated Feb 24, 2025Feb 24, 2025

    • pKa-ANI

      Public
      Accurate prediction of protein pKa with representation learning
      Python
      •
      Other
      •10•46•4•0•Updated Feb 15, 2025Feb 15, 2025

    • CLEO

      Public
      Python
      •1•10•0•0•Updated Feb 3, 2025Feb 3, 2025

    • Discovery_COS_wML

      Public
      data for paper "Discovery of Crystallizable Organic Semiconductors with Machine Learning"
      Python
      •1•3•0•0•Updated Aug 9, 2024Aug 9, 2024

    • amide_reaction_data

      Public
      Python
      •1•5•1•0•Updated May 22, 2024May 22, 2024

    • qu-tutorial

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Apr 26, 2024Apr 26, 2024

    • aimnet-model-zoo

      Public
      aimnet-model-zoo
      MIT License
      •0•2•0•0•Updated Apr 23, 2024Apr 23, 2024

    • aimnetnse

      Public
      AIMNet-NSE model
      Python
      •9•48•2•1•Updated Dec 17, 2023Dec 17, 2023

    • Auto3D_pkg_fork

      Public
      Auto3D generates low-energy conformers from SMILES/SDF
      Python
      •
      MIT License
      •39•0•0•0•Updated Sep 14, 2023Sep 14, 2023

    • DRACON

      Public
      Jupyter Notebook
      •
      Apache License 2.0
      •3•16•0•2•Updated Jul 6, 2023Jul 6, 2023

    • Australian_tutorial

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Nov 7, 2022Nov 7, 2022

    • rl_experiments

      Public
      Python
      •4•8•1•0•Updated Jan 11, 2022Jan 11, 2022

    • utils

      Public
      Python
      •0•0•0•0•Updated May 12, 2020May 12, 2020
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