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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 203 42

  2. ms-pred ms-pred Public

    Predicting tandem mass spectra from molecules

    Jupyter Notebook 138 29

  3. DiffMS DiffMS Public

    Python 112 25

  4. pyscreener pyscreener Public

    pythonic interface to virtual screening software

    Python 92 33

  5. shepherd shepherd Public

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

    Python 92 11

  6. Graph2SMILES Graph2SMILES Public

    Python 69 13

Repositories

Showing 10 of 41 repositories
  • FRIGID Public

    Scaling diffusion-based molecular generation from mass spectra at training and inference time

    coleygroup/FRIGID’s past year of commit activity
    Python 6 0 0 0 Updated Apr 21, 2026
  • 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 30 7 0 0 Updated Apr 21, 2026
  • rdkit Public Forked from emma-hw/rdkit

    The official sources for the RDKit library

    coleygroup/rdkit’s past year of commit activity
    HTML 0 BSD-3-Clause 1,013 0 1 Updated Apr 19, 2026
  • shepherd-score Public

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

    coleygroup/shepherd-score’s past year of commit activity
    Python 36 MIT 9 0 0 Updated Apr 14, 2026
  • ms-pred Public

    Predicting tandem mass spectra from molecules

    coleygroup/ms-pred’s past year of commit activity
    Jupyter Notebook 138 MIT 29 2 0 Updated Apr 6, 2026
  • shepherd Public

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

    coleygroup/shepherd’s past year of commit activity
    Python 92 MIT 11 6 0 Updated Mar 31, 2026
  • coleygroup.github.io Public

    Coley Research Group website

    coleygroup/coleygroup.github.io’s past year of commit activity
    SCSS 5 40 2 0 Updated Mar 30, 2026
  • DiffMS Public
    coleygroup/DiffMS’s past year of commit activity
    Python 112 MIT 25 6 0 Updated Mar 10, 2026
  • cluster-status Public
    coleygroup/cluster-status’s past year of commit activity
    Python 0 1 0 0 Updated Mar 3, 2026
  • rdcanon Public

    SMARTS sanitization

    coleygroup/rdcanon’s past year of commit activity
    Jupyter Notebook 32 MIT 5 0 0 Updated Mar 2, 2026
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