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@MolecularMaterials

Molecular Materials

Molecular Materials Group at Argonne National Laboratory

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  1. COBOL COBOL Public

    Chemistry Oriented Bayesian Optimization Library

    Jupyter Notebook 7 5

  2. nfp nfp Public

    Forked from NREL/nfp

    Keras layers for end-to-end learning with rdkit and pymatgen

    Jupyter Notebook 3 1

  3. AL-HTE-Electrolyte AL-HTE-Electrolyte Public

    Python code for running Bayesian optimization with high-throughput experiments for electrolyte optimization

    Jupyter Notebook 3 1

  4. MPNN-Mo2C MPNN-Mo2C Public

    GNN for catalyst descriptor prediction

    Jupyter Notebook 1

  5. BOtutorial BOtutorial Public

    Bayesian optimization tutorial using a published work in energy storage research

    Jupyter Notebook

  6. jcesrGPT jcesrGPT Public

    Fine-tuning interactions between LLM and JCESR

    Python 1

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