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  1. selfies selfies Public

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

    Python 704 128

  2. chemical_vae chemical_vae Public

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

    Python 499 182

  3. ORGANIC ORGANIC Public

    Code repo for optimizing distributions of molecules.

    Jupyter Notebook 129 63

  4. 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 122 35

  5. GA GA Public

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

    Python 105 37

  6. phoenics phoenics Public

    Phoenics: Bayesian optimization for efficient experiment planning

    Python 91 20

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  • Rational-design-of-organic-molecules-with-inverted-gaps Public

    Code and data for "Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet".

    aspuru-guzik-group/Rational-design-of-organic-molecules-with-inverted-gaps’s past year of commit activity
    1 0 0 0 Updated Jan 16, 2025
  • Artificial-Design-of-Organic-Emitters Public

    Code and data for "Artificial Design of Organic Emitters via a Genetic Algorithm Enhanced by a Deep Neural Network".

    aspuru-guzik-group/Artificial-Design-of-Organic-Emitters’s past year of commit activity
    Python 4 2 0 0 Updated Jan 16, 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 704 Apache-2.0 128 5 1 Updated Jan 15, 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 1 MIT 0 0 0 Updated Jan 13, 2025
  • atlas Public

    A brain for self-driving laboratories

    aspuru-guzik-group/atlas’s past year of commit activity
    Python 28 MIT 10 1 0 Updated Jan 9, 2025
  • stereogeneration Public

    Testing generation of molecules with stereoisomers.

    aspuru-guzik-group/stereogeneration’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Dec 23, 2024
  • olympus Public

    Olympus: a benchmarking framework for noisy optimization and experiment planning

    aspuru-guzik-group/olympus’s past year of commit activity
    Jupyter Notebook 83 MIT 26 24 3 Updated Nov 24, 2024
  • qcbm Public
    aspuru-guzik-group/qcbm’s past year of commit activity
    Jupyter Notebook 2 Apache-2.0 1 0 0 Updated Oct 18, 2024
  • MinimalLLM Public Forked from EvoEvolver/MinimalLLM

    Minimal & Handy interfaces for using LLMs

    aspuru-guzik-group/MinimalLLM’s past year of commit activity
    Python 1 2 0 0 Updated Sep 30, 2024
  • 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

    aspuru-guzik-group/stoned-selfies’s past year of commit activity
    Jupyter Notebook 122 35 1 0 Updated Aug 13, 2024

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