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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 43 10

  2. Auto3D_pkg Auto3D_pkg Public

    Auto3D generates low-energy conformers from SMILES/SDF

    Python 166 36

  3. aimnetcentral aimnetcentral Public

    Python 15 3

  4. RSE_Atlas RSE_Atlas Public

    Python 3

Repositories

Showing 10 of 19 repositories
  • aimnetcentral Public
    isayevlab/aimnetcentral’s past year of commit activity
    Python 15 MIT 3 3 0 Updated Apr 10, 2025
  • AIMNet-X2D Public

    Scalable 2D GNN framework for molecular property prediction

    isayevlab/AIMNet-X2D’s past year of commit activity
    Python 4 0 0 0 Updated Apr 5, 2025
  • Auto3D_pkg Public

    Auto3D generates low-energy conformers from SMILES/SDF

    isayevlab/Auto3D_pkg’s past year of commit activity
    Python 166 MIT 36 11 3 Updated Mar 16, 2025
  • 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 1 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 43 10 4 0 Updated Feb 15, 2025
  • CLEO Public
    isayevlab/CLEO’s past year of commit activity
    Python 7 0 0 0 Updated Feb 3, 2025
  • AIMNet2 Public
    isayevlab/AIMNet2’s past year of commit activity
    Python 130 MIT 30 10 5 Updated Sep 11, 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
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