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  1. selfies selfies Public

    Robust representation of semantically constrained graphs, in particular for molecules in chemistry

    Python 791 136

  2. chemical_vae chemical_vae Public

    Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

    Python 528 188

  3. stoned-selfies stoned-selfies Public

    This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

    Jupyter Notebook 129 39

  4. ORGANIC ORGANIC Public

    Code repo for optimizing distributions of molecules.

    Jupyter Notebook 126 65

  5. GA GA Public

    Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space

    Python 112 38

  6. phoenics phoenics Public

    Phoenics: Bayesian optimization for efficient experiment planning

    Python 94 20

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Showing 10 of 74 repositories
  • quetzal Public

    A scalable architecture for generating 3D molecules atom-by-atom

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    HTML 2 MIT 1 0 0 Updated Sep 6, 2025
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    3 0 0 0 Updated Jul 25, 2025
  • MERMaid Public

    Multimodal aid for mining of chemical reactions from PDFs

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    Python 26 MIT 5 0 0 Updated Jun 25, 2025
  • atlas-unknown-constraints Public

    Unknown constraints in Bayesian optimization benchmark with Atlas

    aspuru-guzik-group/atlas-unknown-constraints’s past year of commit activity
    Jupyter Notebook 5 MIT 0 0 0 Updated May 30, 2025
  • atlas Public

    A brain for self-driving laboratories

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    Python 42 MIT 12 1 0 Updated May 21, 2025
  • selfies Public

    Robust representation of semantically constrained graphs, in particular for molecules in chemistry

    aspuru-guzik-group/selfies’s past year of commit activity
    Python 791 Apache-2.0 136 4 2 Updated May 17, 2025
  • Tartarus Public

    A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

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    Python 78 8 2 0 Updated May 11, 2025
  • stiefelFM Public

    Code for "Stiefel Flow Matching for Moment-Constrained Structure Elucidation"

    aspuru-guzik-group/stiefelFM’s past year of commit activity
    Jupyter Notebook 11 MIT 0 0 0 Updated Apr 23, 2025
  • ReprNet Public

    Build Representation Network with Python

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    Python 1 0 2 0 Updated Apr 11, 2025
  • qcbm Public
    aspuru-guzik-group/qcbm’s past year of commit activity
    Jupyter Notebook 3 Apache-2.0 2 0 0 Updated Mar 17, 2025