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1. dmol-book dmol-book Public

   Deep learning for molecules and materials book

   Jupyter Notebook 606 120

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

   High accuracy RAG for answering questions from scientific documents with citations

   Python 5.7k 538

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

   Chemcrow

   Python 585 86

4. symd symd Public

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

   Jupyter Notebook 42 6

5. molbloom molbloom Public

   Molecular bloom filter tool

   Python 112 12

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

   Explainer for black box models that predict molecule properties

   Jupyter Notebook 282 41