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  1. selfies selfies Public

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

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  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. 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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  4. ORGANIC ORGANIC Public

    Code repo for optimizing distributions of molecules.

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  5. GA GA Public

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

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Repositories

Showing 10 of 72 repositories
  • MERMaid Public

    Multimodal aid for mining of chemical reactions from PDFs

    Python 23 MIT 5 0 0 Updated Jun 25, 2025
  • atlas-unknown-constraints Public

    Unknown constraints in Bayesian optimization benchmark with Atlas

    Jupyter Notebook 5 MIT 0 0 0 Updated May 30, 2025
  • atlas Public

    A brain for self-driving laboratories

    Python 40 MIT 12 1 0 Updated May 21, 2025
  • selfies Public

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

    Python 775 Apache-2.0 134 4 2 Updated May 17, 2025
  • Tartarus Public

    A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

    Python 76 8 2 0 Updated May 11, 2025
  • stiefelFM Public

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

    Jupyter Notebook 11 MIT 0 0 0 Updated Apr 23, 2025
  • ReprNet Public

    Build Representation Network with Python

    Python 1 0 2 0 Updated Apr 11, 2025
  • qcbm Public
    Jupyter Notebook 3 Apache-2.0 2 0 0 Updated Mar 17, 2025
  • 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".

    2 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".

    Python 4 2 0 0 Updated Jan 16, 2025