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    31 repositories

    • medusa

      Public
      The code for the article "Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning"
      Jupyter Notebook
      •
      MIT License
      •4•0•0•11•Updated Dec 18, 2025Dec 18, 2025

    • ord_redesign

      Public
      CSS
      •0•0•0•2•Updated Dec 12, 2025Dec 12, 2025

    • PRISM_app

      Public
      Jupyter Notebook
      •0•0•0•2•Updated Dec 2, 2025Dec 2, 2025

    • PRISM

      Public
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Nov 10, 2025Nov 10, 2025

    • iron-mind-public

      Public
      Python
      •
      MIT License
      •1•3•0•0•Updated Oct 31, 2025Oct 31, 2025

    • olympus

      Public
      Olympus: a benchmarking framework for noisy optimization and experiment planning
      Jupyter Notebook
      •
      MIT License
      •29•0•0•0•Updated Oct 27, 2025Oct 27, 2025

    • simg

      Public
      Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs
      Python
      •9•31•2•1•Updated Aug 24, 2025Aug 24, 2025

    • coscientist

      Public
      Python
      •
      Other
      •29•187•3•0•Updated Aug 11, 2025Aug 11, 2025

    • catnip

      Public
      JavaScript
      •6•13•1•0•Updated Aug 8, 2025Aug 8, 2025

    • boltz

      Public
      Official repository for the Boltz biomolecular interaction models
      Python
      •
      MIT License
      •708•0•0•1•Updated Aug 5, 2025Aug 5, 2025

    • atlas

      Public
      A brain for self-driving laboratories
      Python
      •
      MIT License
      •12•0•0•0•Updated Jun 26, 2025Jun 26, 2025

    • simg-app

      Public
      Advancing Molecular Machine Learned Representations with Stereoelectronics-Infused Molecular Graphs
      Python
      •9•0•0•0•Updated Jun 4, 2025Jun 4, 2025

    • chemprop_forked

      Public
      Message Passing Neural Networks for Molecule Property Prediction
      Python
      •
      Other
      •709•0•0•0•Updated May 5, 2025May 5, 2025

    • molSimplify

      Public
      molSimplify code
      Python
      •
      GNU General Public License v3.0
      •54•0•0•0•Updated May 2, 2025May 2, 2025

    • autodE

      Public
      automated reaction profile generation
      Python
      •
      MIT License
      •67•2•0•0•Updated Apr 7, 2025Apr 7, 2025

    • simg_ir

      Public
      Jupyter Notebook
      •9•0•0•0•Updated Apr 1, 2025Apr 1, 2025

    • aizynthfinder

      Public
      A tool for retrosynthetic planning
      Python
      •
      MIT License
      •163•0•0•1•Updated Feb 20, 2025Feb 20, 2025

    • iacta

      Public
      Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"
      Python
      •
      MIT License
      •6•1•0•0•Updated Feb 13, 2025Feb 13, 2025

    • shannon_entropy

      Public
      Jupyter Notebook
      •0•2•0•0•Updated Jan 28, 2025Jan 28, 2025

    • golem

      Public
      Golem: an algorithm for robust experiment and process optimization
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Dec 11, 2024Dec 11, 2024

    • sandwich

      Public
      Python
      •0•0•0•0•Updated Oct 20, 2024Oct 20, 2024

    • .github

      Public
      0•1•0•0•Updated Sep 14, 2024Sep 14, 2024

    • QMzyme

      Public
      QM-based enzyme model generation and validation.
      Python
      •
      MIT License
      •1•1•0•0•Updated Sep 5, 2024Sep 5, 2024

    • Auto3D_pkg

      Public
      Auto3D generates low-energy conformers from SMILES/SDF
      Python
      •
      MIT License
      •39•1•0•0•Updated Aug 27, 2024Aug 27, 2024

    • AIMNet2_g16_interface

      Public
      Creating an interface between the Isayev Lab AIMNet2 (https://github.com/isayevlab/AIMNet2) and Gaussian 16.
      Python
      •
      MIT License
      •37•0•0•1•Updated Jul 25, 2024Jul 25, 2024

    • HiPRGen

      Public
      Python
      •
      Other
      •19•0•0•0•Updated Dec 30, 2023Dec 30, 2023

    • deep_learning_curriculum

      Public
      Language model alignment-focused deep learning curriculum
      119•2•0•0•Updated Sep 5, 2023Sep 5, 2023

    • compchem101

      Public
      Computational Chemistry
      5•3•0•0•Updated Jun 8, 2023Jun 8, 2023

    • web

      Public
      HTML
      •1•0•0•0•Updated Oct 19, 2021Oct 19, 2021

    • funsies

      Public
      funsies is a lightweight workflow engine 🔧
      Python
      •
      MIT License
      •4•0•0•0•Updated Oct 2, 2021Oct 2, 2021