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@learningmatter-mit

Learning Matter @ MIT

Rafael Gomez-Bombarelli Group @ MIT

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  1. NeuralForceField NeuralForceField Public

    Neural Network Force Field based on PyTorch

    Jupyter Notebook 276 60

  2. geom geom Public

    GEOM: Energy-annotated molecular conformations

    Jupyter Notebook 229 28

  3. peptimizer peptimizer Public

    Peptide optimization with Machine Learning

    Jupyter Notebook 76 26

  4. PatentChem PatentChem Public

    Downloads USPTO patents and finds molecules related to keyword queries

    Python 64 5

  5. Atomistic-Adversarial-Attacks Atomistic-Adversarial-Attacks Public

    Code for performing adversarial attacks on atomistic systems using NN potentials

    Python 39 10

  6. surface-sampling surface-sampling Public

    MCMC-based algorithm for sampling surface reconstructions

    Jupyter Notebook 35 6

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