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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 41 10

  2. Auto3D_pkg Auto3D_pkg Public

    Auto3D generates low-energy conformers from SMILES/SDF

    Python 150 35

  3. amide_reaction_data amide_reaction_data Public

    Python 4 1

  4. AIMNet2 AIMNet2 Public

    Python 96 25

Repositories

Showing 10 of 16 repositories
  • aimnetcentral Public
    isayevlab/aimnetcentral’s past year of commit activity
    Python 3 MIT 0 0 0 Updated Nov 13, 2024
  • CELO Public
    isayevlab/CELO’s past year of commit activity
    Python 5 0 0 0 Updated Nov 8, 2024
  • AIMNet2 Public
    isayevlab/AIMNet2’s past year of commit activity
    Python 96 MIT 25 8 4 Updated Sep 11, 2024
  • Auto3D_pkg Public

    Auto3D generates low-energy conformers from SMILES/SDF

    isayevlab/Auto3D_pkg’s past year of commit activity
    Python 150 MIT 35 11 2 Updated Aug 13, 2024
  • Discovery_COS_wML Public

    data for paper "Discovery of Crystallizable Organic Semiconductors with Machine Learning"

    isayevlab/Discovery_COS_wML’s past year of commit activity
    Python 1 0 0 0 Updated Aug 9, 2024
  • RSE_Atlas Public
    isayevlab/RSE_Atlas’s past year of commit activity
    Python 1 MIT 0 0 0 Updated May 30, 2024
  • amide_reaction_data Public
    isayevlab/amide_reaction_data’s past year of commit activity
    Python 4 1 0 0 Updated May 22, 2024
  • qu-tutorial Public
    isayevlab/qu-tutorial’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Apr 26, 2024
  • aimnet-model-zoo Public

    aimnet-model-zoo

    isayevlab/aimnet-model-zoo’s past year of commit activity
    2 MIT 0 0 0 Updated Apr 23, 2024
  • pKa-ANI Public

    Accurate prediction of protein pKa with representation learning

    isayevlab/pKa-ANI’s past year of commit activity
    Python 41 10 2 0 Updated Mar 18, 2024
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