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@coleygroup

Coley Research Group @ MIT

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  1. molpal molpal Public

    active learning for accelerated high-throughput virtual screening

    Jupyter Notebook 182 39

  2. ms-pred ms-pred Public

    Predicting tandem mass spectra from molecules

    Jupyter Notebook 91 17

  3. pyscreener pyscreener Public

    pythonic interface to virtual screening software

    Python 86 34

  4. DiffMS DiffMS Public

    Python 65 7

  5. shepherd shepherd Public

    Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]

    Python 63 4

  6. Graph2SMILES Graph2SMILES Public

    Python 55 10

Repositories

Showing 10 of 32 repositories
  • ML4MolEng Public

    Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)

    coleygroup/ML4MolEng’s past year of commit activity
    Jupyter Notebook 23 4 0 0 Updated May 5, 2025
  • coleygroup.github.io Public

    Coley Research Group website

    coleygroup/coleygroup.github.io’s past year of commit activity
    SCSS 2 22 4 0 Updated Apr 29, 2025
  • sparrow Public
    coleygroup/sparrow’s past year of commit activity
    Jupyter Notebook 50 MIT 4 0 0 Updated Apr 25, 2025
  • shepherd Public

    Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]

    coleygroup/shepherd’s past year of commit activity
    Python 63 MIT 4 5 0 Updated Apr 20, 2025
  • DiffMS Public
    coleygroup/DiffMS’s past year of commit activity
    Python 65 MIT 7 0 0 Updated Apr 15, 2025
  • rdcanon Public

    SMARTS sanitization

    coleygroup/rdcanon’s past year of commit activity
    Jupyter Notebook 25 MIT 4 0 0 Updated Mar 2, 2025
  • ml-for-tb Public

    surrogate models for TB inhibitors

    coleygroup/ml-for-tb’s past year of commit activity
    Jupyter Notebook 1 1 0 0 Updated Feb 4, 2025
  • shepherd-score Public

    Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]

    coleygroup/shepherd-score’s past year of commit activity
    Python 21 MIT 1 1 0 Updated Jan 29, 2025
  • desp Public

    Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)

    coleygroup/desp’s past year of commit activity
    Python 23 MIT 5 1 1 Updated Jan 23, 2025
  • virtual_flask Public

    Software associated with Automated Invention of MCRs paper

    coleygroup/virtual_flask’s past year of commit activity
    Jupyter Notebook 5 MIT 1 0 0 Updated Nov 27, 2024
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