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  1. dmol-book dmol-book Public

    Deep learning for molecules and materials book

    Jupyter Notebook 626 121

  2. Future-House/paper-qa Future-House/paper-qa Public

    High accuracy RAG for answering questions from scientific documents with citations

    Python 6.6k 644

  3. ur-whitelab/chemcrow-public ur-whitelab/chemcrow-public Public

    Chemcrow

    Python 652 99

  4. symd symd Public

    N-Dimensional MD engine with symmetry group constraints written in C

    Jupyter Notebook 43 6

  5. molbloom molbloom Public

    Molecular bloom filter tool

    Python 113 14

  6. ur-whitelab/exmol ur-whitelab/exmol Public

    Explainer for black box models that predict molecule properties

    Jupyter Notebook 290 42