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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 198 39

  3. aimnetcentral aimnetcentral Public

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

    Python 114 32

  4. RSE_Atlas RSE_Atlas Public

    Python 6

  5. LoQI LoQI Public

    Forked from NVIDIA-BioNeMo/megalodon

    LoQI: Low Energy QM Informed Conformer Generation

    Python 70 10

Repositories

Showing 10 of 28 repositories
  • ligand-strain-aimnet2 Public

    Solvated ligand conformational strain energy for 7887 PDB ligands with the AIMNet2-CPCM neural network potential (Gokcan and Isayev, JCIM 2026)

    isayevlab/ligand-strain-aimnet2's past year of commit activity
    Python 0 MIT 0 0 0 Updated Sep 21, 2026
  • PROBE Public

    Knowing when to trust machine-learned interatomic potentials

    isayevlab/PROBE's past year of commit activity
    Python 11 MIT 3 0 0 Updated Sep 22, 2026
  • aimnetcentral Public

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

    isayevlab/aimnetcentral's past year of commit activity
    Python 114 MIT 32 1 1 Updated Sep 18, 2026
  • ml4mol2026-aimnet2 Public

    AIMNet2 hands-on tutorial: nine notebooks from a single-point energy to chemical reactivity. AiMat Summer School 2026, Machine Learning for Molecules

    isayevlab/ml4mol2026-aimnet2's past year of commit activity
    Jupyter Notebook 1 MIT 1 0 0 Updated Sep 17, 2026
  • LoQI Public Forked from NVIDIA-BioNeMo/megalodon

    LoQI: Low Energy QM Informed Conformer Generation

    isayevlab/LoQI's past year of commit activity
    Python 70 MIT 15 3 1 Updated Sep 15, 2026
  • Auto3D_pkg Public

    Auto3D generates low-energy conformers from SMILES/SDF

    isayevlab/Auto3D_pkg's past year of commit activity
    Python 198 MIT 39 4 0 Updated Sep 8, 2026
  • interaction_energy_benchmark Public
    isayevlab/interaction_energy_benchmark's past year of commit activity
    Python 6 0 0 0 Updated Aug 20, 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 25 MIT 15 0 0 Updated Aug 9, 2026
  • ligand_strain Public
    isayevlab/ligand_strain's past year of commit activity
    Jupyter Notebook 5 MIT 0 0 0 Updated Jul 20, 2026
  • AIMNet2 Public archive

    DEPRECATED — migrated to isayevlab/aimnetcentral

    isayevlab/AIMNet2's past year of commit activity
    Python 170 MIT 36 13 5 Updated Apr 11, 2026
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