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  1. selfies selfies Public

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

    Python 687 129

  2. chemical_vae chemical_vae Public

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

    Python 493 182

  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

    Jupyter Notebook 121 36

  5. GA GA Public

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

    Python 102 36

  6. phoenics phoenics Public

    Phoenics: Bayesian optimization for efficient experiment planning

    Python 91 20

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Showing 10 of 68 repositories
  • atlas Public

    A brain for self-driving laboratories

    aspuru-guzik-group/atlas’s past year of commit activity
    Python 28 MIT 9 1 0 Updated Nov 29, 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 81 MIT 22 24 2 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 0 2 0 0 Updated Sep 30, 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 687 Apache-2.0 129 5 1 Updated Aug 20, 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 121 36 1 0 Updated Aug 13, 2024
  • waveflow Public

    Boundary-conditioned normalizing flows for electronic structures.

    aspuru-guzik-group/waveflow’s past year of commit activity
    Python 3 0 0 0 Updated Jul 20, 2024
  • MERMES Public

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

    aspuru-guzik-group/MERMES’s past year of commit activity
    Python 4 Apache-2.0 1 0 0 Updated Jul 10, 2024
  • aspuru-guzik-group/CompositeMS’s past year of commit activity
    Python 1 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 24 MIT 7 4 1 Updated May 25, 2024