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  1. selfies selfies Public

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

    Python 631 125

  2. chemical_vae chemical_vae Public

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

    Python 470 178

  3. ORGANIC ORGANIC Public

    Code repo for optimizing distributions of molecules.

    Jupyter Notebook 128 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

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  5. GA GA Public

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

    Python 91 35

  6. phoenics phoenics Public

    Phoenics: Bayesian optimization for efficient experiment planning

    Python 87 19

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  • MERMES Public

    Multimodal Reaction Mining pipeline for ElectroSynthesis: extract reaction information from figures

    aspuru-guzik-group/MERMES’s past year of commit activity
    Python 0 Apache-2.0 0 0 0 Updated Jul 10, 2024
  • 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 631 Apache-2.0 125 4 3 Updated Jul 9, 2024
  • aspuru-guzik-group/CompositeMS’s past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated Jun 5, 2024
  • Pasithea Public

    Deep Molecular Dreaming

    aspuru-guzik-group/Pasithea’s past year of commit activity
    Python 20 MIT 7 4 1 Updated May 25, 2024
  • aspuru-guzik-group/Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices’s past year of commit activity
    Python 10 2 0 0 Updated May 9, 2024
  • aspuru-guzik-group/quantum-generative-models’s past year of commit activity
    Python 0 0 0 0 Updated May 8, 2024
  • Tartarus Public

    A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

    aspuru-guzik-group/Tartarus’s past year of commit activity
    Python 66 6 1 0 Updated Apr 21, 2024
  • kreed Public

    Code for Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance

    aspuru-guzik-group/kreed’s past year of commit activity
    Jupyter Notebook 3 MIT 0 0 0 Updated Mar 29, 2024
  • aspuru-guzik-group/electrode-polishing’s past year of commit activity
    Python 1 0 0 0 Updated Feb 9, 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 79 MIT 23 24 2 Updated Jan 11, 2024

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