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Popular repositories

  1. QM-ActiveLearning-Paper QM-ActiveLearning-Paper Public

    Machine learning code used in "Quantum Chemistry Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials" paper

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  2. hieuadoan.github.io hieuadoan.github.io Public

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  3. DopedCat DopedCat Public

    Python code for doped catalyst surface generation based on CatKit and Atomic Simulation Environment

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  4. molecular-design-at-scale molecular-design-at-scale Public

    Forked from globus-labs/molecular-design-at-scale

    Tutorial for multi-objective active learning on HPC

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  5. MatDeepLearn MatDeepLearn Public

    Forked from Fung-Lab/MatDeepLearn

    MatDeepLearn, package for graph neural networks in materials chemistry

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  6. ExaMol ExaMol Public

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    Designing new molecules as fast as possible with AI and simulation

    Python