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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 213 45

  2. ms-pred ms-pred Public

    Predicting tandem mass spectra from molecules

    Jupyter Notebook 153 37

  3. DiffMS DiffMS Public

    Python 120 30

  4. shepherd shepherd Public

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

    Python 95 14

  5. pyscreener pyscreener Public

    pythonic interface to virtual screening software

    Python 94 34

  6. Graph2SMILES Graph2SMILES Public

    Python 71 12

Repositories

Showing 10 of 44 repositories
  • Audit_ML_MS_analysis Public Forked from serenaklm/ML_MS_analysis

    Audit and reanalysis of fingerprint prediction models for small-molecule mass spectrometry

    coleygroup/Audit_ML_MS_analysis's past year of commit activity
    Python 0 MIT 1 0 0 Updated Sep 10, 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 2 MIT 0 0 0 Updated Sep 10, 2026
  • icicle Public

    Fragment-Grounded Neural Simulation of EI-MS Spectra for Structure Elucidation at Library Scale

    coleygroup/icicle's past year of commit activity
    Python 4 MIT 1 0 0 Updated Sep 10, 2026
  • coleygroup.github.io Public

    Coley Research Group website

    coleygroup/coleygroup.github.io's past year of commit activity
    SCSS 5 44 3 0 Updated Sep 9, 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 38 MIT 10 0 0 Updated Sep 8, 2026
  • notes-1034 Public
    coleygroup/notes-1034's past year of commit activity
    Jupyter Notebook 1 1 1 0 Updated Sep 8, 2026
  • ms-pred Public

    Predicting tandem mass spectra from molecules

    coleygroup/ms-pred's past year of commit activity
    Jupyter Notebook 153 MIT 37 4 1 Updated Sep 4, 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 21 3 3 0 Updated Aug 20, 2026
  • scale-up-llm-extraction Public

    for the manuscript, "Automated Extraction and Evaluation of Process Chemistry Scale-Up Insights"

    coleygroup/scale-up-llm-extraction's past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Jul 13, 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 32 8 0 0 Updated May 14, 2026
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