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  1. selfies selfies Public

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

    Python 674 128

  2. chemical_vae chemical_vae Public

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

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  3. ORGANIC ORGANIC Public

    Code repo for optimizing distributions of molecules.

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

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  • 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 674 Apache-2.0 128 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 120 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

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    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
  • aspuru-guzik-group/Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices’s past year of commit activity
    Python 13 5 0 0 Updated May 9, 2024
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    Python 5 2 0 0 Updated May 8, 2024

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