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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 34 repositories
  • autodE Public Forked from duartegroup/autodE

    automated reaction profile generation

    gomesgroup/autodE's past year of commit activity
    Python 4 MIT 75 0 0 Updated Sep 15, 2026
  • gomesgroup/iron-mind-public's past year of commit activity
    Python 7 MIT 1 0 0 Updated Sep 9, 2026
  • sella Public Forked from zadorlab/sella

    A Python software package for saddle point optimization and minimization of atomic systems.

    Python 0 39 0 0 Updated Aug 1, 2026
  • atlas Public Forked from the-matter-lab/atlas

    A brain for self-driving laboratories

    gomesgroup/atlas's past year of commit activity
    Python 1 MIT 15 0 0 Updated Jun 12, 2026
  • PRISM Public
    gomesgroup/PRISM's past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated Apr 14, 2026
  • boltz Public Forked from jwohlwend/boltz

    Official repository for the Boltz biomolecular interaction models

    gomesgroup/boltz's past year of commit activity
    Python 1 MIT 914 0 1 Updated Mar 26, 2026
  • 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 1 MIT 5 0 13 Updated Feb 20, 2026
  • simg Public

    Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs

    gomesgroup/simg's past year of commit activity
    Python 37 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

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