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@coleygroup

Coley Research Group @ MIT

Popular repositories Loading

  1. molpal molpal Public

    active learning for accelerated high-throughput virtual screening

    Jupyter Notebook 215 45

  2. ms-pred ms-pred Public

    Predicting tandem mass spectra from molecules

    Jupyter Notebook 169 42

  3. DiffMS DiffMS Public

    Python 127 30

  4. shepherd shepherd Public

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

    Python 98 13

  5. pyscreener pyscreener Public

    pythonic interface to virtual screening software

    Python 95 34

  6. Graph2SMILES Graph2SMILES Public

    Python 70 12

Repositories

Showing 10 of 47 repositories
  • coleygroup.github.io Public

    Coley Research Group website

    coleygroup/coleygroup.github.io's past year of commit activity
    SCSS 5 44 3 0 Updated Oct 26, 2026
  • ms-pred Public

    Predicting tandem mass spectra from molecules

    coleygroup/ms-pred's past year of commit activity
    Jupyter Notebook 169 MIT 42 4 0 Updated Oct 26, 2026
  • shepherd2 Public

    ShEPhERD-2 code: Interaction Profiles as a Universal Language for Generative Molecular Design

    coleygroup/shepherd2's past year of commit activity
    Python 64 MIT 10 1 0 Updated Oct 23, 2026
  • DiffMS Public
    coleygroup/DiffMS's past year of commit activity
    Python 127 MIT 30 8 0 Updated Oct 21, 2026
  • FRIGID Public

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

    coleygroup/FRIGID's past year of commit activity
    Python 25 6 5 1 Updated Oct 21, 2026
  • MIST Public
    coleygroup/MIST's past year of commit activity
    Python 2 MIT 1 0 0 Updated Oct 21, 2026
  • coley-opentrons Public

    For uploading scripts to the Opentrons

    coleygroup/coley-opentrons's past year of commit activity
    Python 0 0 0 0 Updated Oct 20, 2026
  • PolymerLit Public

    The data repo for polymer image recognition

    coleygroup/PolymerLit's past year of commit activity
    Python 2 MIT 0 0 0 Updated Oct 19, 2026
  • msms-structure-elucidation.skills Public

    Skills for MS/MS-based small molecule structural elucidation for Codex, Claude Code, and more.

    coleygroup/msms-structure-elucidation.skills's past year of commit activity
    Python 3 MIT 0 1 0 Updated Oct 9, 2026
  • foam Public

    de novo structural elucidation from mass spectra with forward spectrum simulation models

    coleygroup/foam's past year of commit activity
    Python 6 MIT 3 0 0 Updated Oct 7, 2026
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