Skip to content
@rxn4chemistry

rxn4chemistry

Pinned Loading

  1. rxn4chemistry rxn4chemistry Public

    Python wrapper for the IBM RXN for Chemistry API

    Python 222 33

  2. rxnmapper rxnmapper Public

    RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactio…

    Python 338 73

  3. rxnfp rxnfp Public

    Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" …

    HTML 191 46

  4. rxn-utilities rxn-utilities Public

    General Python utilities commonly used in the RXN universe

    Python 9

  5. rxn-chemutils rxn-chemutils Public

    Chemistry-related Python utilities used in the RXN universe

    Python 25 2

  6. rxn-reaction-preprocessing rxn-reaction-preprocessing Public

    Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.

    Python 13

Repositories

Showing 10 of 31 repositories
  • rxn-onmt-models Public

    Training of OpenNMT-based RXN models

    rxn4chemistry/rxn-onmt-models’s past year of commit activity
    Python 2 MIT 3 2 1 Updated Oct 29, 2025
  • rxn4chemistry Public

    Python wrapper for the IBM RXN for Chemistry API

    rxn4chemistry/rxn4chemistry’s past year of commit activity
    Python 222 MIT 33 8 (1 issue needs help) 3 Updated Sep 24, 2025
  • rxn-reaction-preprocessing Public

    Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.

    rxn4chemistry/rxn-reaction-preprocessing’s past year of commit activity
    Python 13 MIT 0 4 0 Updated Sep 10, 2025
  • MultimodalAnalytical Public

    Predicting molecular structure from multimodal spectroscopic data

    rxn4chemistry/MultimodalAnalytical’s past year of commit activity
    Python 14 MIT 3 0 0 Updated Aug 20, 2025
  • rxnmapper Public

    RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

    rxn4chemistry/rxnmapper’s past year of commit activity
    Python 338 MIT 73 2 1 Updated Jul 27, 2025
  • multimodal-spectroscopic-dataset Public

    Code for generation and benchmarks of the Multimodal Spectroscopic Dataset

    rxn4chemistry/multimodal-spectroscopic-dataset’s past year of commit activity
    Jupyter Notebook 47 MIT 11 2 0 Updated Jun 23, 2025
  • rxn-metrics Public

    Metrics for RXN models

    rxn4chemistry/rxn-metrics’s past year of commit activity
    Python 1 MIT 0 2 1 Updated Feb 19, 2025
  • rxn-onmt-utils Public

    OpenNMT-related utilities

    rxn4chemistry/rxn-onmt-utils’s past year of commit activity
    Python 0 MIT 1 0 1 Updated Feb 19, 2025
  • negative_learning Public

    Code for learning chemical reactions from negative chemical data with language models and reinforcement learning

    rxn4chemistry/negative_learning’s past year of commit activity
    Python 2 MIT 0 0 0 Updated Feb 19, 2025
  • AI4Aggregation Public

    Code accompanying the paper: Amino Acid Composition drives Peptide Aggregation: Predicting Aggregation for Improved Synthesis

    rxn4chemistry/AI4Aggregation’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Feb 18, 2025
View all repositories

Most used topics

Loading…