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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 40 10

  2. Auto3D_pkg Auto3D_pkg Public

    Auto3D generates low-energy conformers from SMILES/SDF

    Python 148 33

  3. amide_reaction_data amide_reaction_data Public

    Python 4 1

  4. AIMNet2 AIMNet2 Public

    Python 81 23

Repositories

Showing 10 of 14 repositories
  • AIMNet2 Public
    isayevlab/AIMNet2’s past year of commit activity
    Python 81 MIT 23 3 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 148 MIT 33 9 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 0 0 0 0 Updated Aug 9, 2024
  • CELO Public
    isayevlab/CELO’s past year of commit activity
    Python 3 0 0 0 Updated Jul 20, 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
    1 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 40 10 2 0 Updated Mar 18, 2024
  • aimnetnse Public

    AIMNet-NSE model

    isayevlab/aimnetnse’s past year of commit activity
    Python 42 10 2 1 Updated Dec 17, 2023
  • Auto3D_pkg_fork Public Forked from isayevlab/Auto3D_pkg

    Auto3D generates low-energy conformers from SMILES/SDF

    isayevlab/Auto3D_pkg_fork’s past year of commit activity
    Python 0 MIT 33 0 0 Updated Sep 14, 2023
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