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@isayevlab

Isayev Lab @ Carnegie Mellon

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  1. pKa-ANI pKa-ANI Public

    Accurate prediction of protein pKa with representation learning

    Python 46 10

  2. Auto3D_pkg Auto3D_pkg Public

    Auto3D generates low-energy conformers from SMILES/SDF

    Python 190 39

  3. aimnetcentral aimnetcentral Public

    AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations

    Python 74 30

  4. RSE_Atlas RSE_Atlas Public

    Python 5

  5. LoQI LoQI Public

    Forked from NVIDIA-Digital-Bio/megalodon

    LoQI: Low Energy QM Informed Conformer Generation

    Python 53 9

Repositories

Showing 10 of 24 repositories
  • aimnetcentral Public

    AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations

    isayevlab/aimnetcentral’s past year of commit activity
    Python 74 MIT 30 8 9 Updated Apr 6, 2026
  • RitS Public Forked from isayevlab/LoQI

    Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States

    isayevlab/RitS’s past year of commit activity
    Python 0 MIT 12 0 0 Updated Mar 19, 2026
  • LoQI Public Forked from NVIDIA-Digital-Bio/megalodon

    LoQI: Low Energy QM Informed Conformer Generation

    isayevlab/LoQI’s past year of commit activity
    Python 53 MIT 12 0 1 Updated Mar 10, 2026
  • interaction_energy_benchmark Public
    isayevlab/interaction_energy_benchmark’s past year of commit activity
    Python 4 0 0 0 Updated Feb 26, 2026
  • AIMNet-X2D Public

    Scalable 2D GNN framework for molecular property prediction

    isayevlab/AIMNet-X2D’s past year of commit activity
    Python 12 0 0 0 Updated Feb 4, 2026
  • Auto3D_pkg Public

    Auto3D generates low-energy conformers from SMILES/SDF

    isayevlab/Auto3D_pkg’s past year of commit activity
    Python 190 MIT 39 3 0 Updated Jan 21, 2026
  • RSE_Atlas Public
    isayevlab/RSE_Atlas’s past year of commit activity
    Python 5 MIT 0 1 0 Updated Nov 21, 2025
  • HPLC_anomaly Public
    isayevlab/HPLC_anomaly’s past year of commit activity
    HTML 3 0 0 0 Updated Oct 17, 2025
  • geom-drugs-3dgen-evaluation Public

    A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.

    isayevlab/geom-drugs-3dgen-evaluation’s past year of commit activity
    Python 13 MIT 3 0 0 Updated Sep 10, 2025
  • csp7-blindtest-group16-MaromIsayev Public
    isayevlab/csp7-blindtest-group16-MaromIsayev’s past year of commit activity
    0 0 0 0 Updated Jun 7, 2025
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