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@gomesgroup

the gomes group at CMU

chemical {designers | engineers | data scientists} crunching bits into matter since January 2022

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our philosophy

to try to solve challenges with societal impact by merging state-of-the-art artificial intelligence, chemical sciences & engineering, and automation.

the Gomes group is broadly interested in the development of novel reactions, catalysis and materials. we seek to solve these problems by combining state-of-the-art machine learning, computational chemistry, and experimental automation. our hope is a revolution in how chemistry is asked, explored and answered.

who we are

chemists, engineers, mathematicians, software developers, roboticists, physicists. in general, just very curious people from all over the world trying to tackle problems that can help us all live healthier and more prosperous lives.

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Repositories

Showing 10 of 33 repositories
  • medusa Public Forked from Ananikov-Lab/medusa

    The code for the article "Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning"

    gomesgroup/medusa’s past year of commit activity
    Jupyter Notebook 0 MIT 5 0 13 Updated Feb 9, 2026
  • simg Public

    Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs

    gomesgroup/simg’s past year of commit activity
    Python 31 CC-BY-4.0 9 2 1 Updated Feb 9, 2026
  • molfunc Public Forked from duartegroup/molfunc

    fast functionalisation of molecules

    gomesgroup/molfunc’s past year of commit activity
    C++ 0 MIT 9 0 0 Updated Feb 5, 2026
  • ord_redesign Public
    gomesgroup/ord_redesign’s past year of commit activity
    CSS 0 0 0 2 Updated Jan 29, 2026
  • autodE Public Forked from duartegroup/autodE

    automated reaction profile generation

    gomesgroup/autodE’s past year of commit activity
    Python 3 MIT 68 0 0 Updated Jan 27, 2026
  • QCxMS2 Public Forked from grimme-lab/QCxMS2

    QCxMS2 with fixes for GPG cluster (GCC/ARM64 compilation + OpenMP parallel execution) - fork of grimme-lab/QCxMS2

    gomesgroup/QCxMS2’s past year of commit activity
    Fortran 0 LGPL-3.0 7 0 0 Updated Jan 15, 2026
  • PRISM_app Public
    gomesgroup/PRISM_app’s past year of commit activity
    Jupyter Notebook 0 0 0 2 Updated Jan 8, 2026
  • PRISM Public
    gomesgroup/PRISM’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated Nov 10, 2025
  • gomesgroup/iron-mind-public’s past year of commit activity
    Python 3 MIT 1 0 0 Updated Oct 31, 2025
  • olympus Public Forked from aspuru-guzik-group/olympus

    Olympus: a benchmarking framework for noisy optimization and experiment planning

    gomesgroup/olympus’s past year of commit activity
    Jupyter Notebook 0 MIT 29 0 0 Updated Oct 27, 2025

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