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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 42 10

  2. Auto3D_pkg Auto3D_pkg Public

    Auto3D generates low-energy conformers from SMILES/SDF

    Python 163 36

  3. amide_reaction_data amide_reaction_data Public

    Python 5 1

  4. AIMNet2 AIMNet2 Public

    Python 126 28

Repositories

Showing 10 of 18 repositories
  • RSE_Atlas Public
    isayevlab/RSE_Atlas’s past year of commit activity
    Python 3 MIT 0 1 0 Updated Mar 9, 2025
  • HPLC_anomaly Public
    isayevlab/HPLC_anomaly’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Mar 5, 2025
  • pcm_glitter Public
    isayevlab/pcm_glitter’s past year of commit activity
    Python 0 0 0 0 Updated Feb 24, 2025
  • pKa-ANI Public

    Accurate prediction of protein pKa with representation learning

    isayevlab/pKa-ANI’s past year of commit activity
    Python 42 10 4 0 Updated Feb 15, 2025
  • CLEO Public
    isayevlab/CLEO’s past year of commit activity
    Python 5 0 0 0 Updated Feb 3, 2025
  • aimnetcentral Public
    isayevlab/aimnetcentral’s past year of commit activity
    Python 8 MIT 2 1 0 Updated Nov 13, 2024
  • AIMNet2 Public
    isayevlab/AIMNet2’s past year of commit activity
    Python 126 MIT 28 10 5 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 163 MIT 36 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
  • amide_reaction_data Public
    isayevlab/amide_reaction_data’s past year of commit activity
    Python 5 1 1 0 Updated May 22, 2024
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