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@learningmatter-mit

Learning Matter @ MIT

Rafael Gomez-Bombarelli Group @ MIT

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  1. geom geom Public

    GEOM: Energy-annotated molecular conformations

    Jupyter Notebook 186 24

  2. peptimizer peptimizer Public

    Peptide optimization with Machine Learning

    Jupyter Notebook 65 23

  3. NeuralForceField NeuralForceField Public

    Neural Network Force Field based on PyTorch

    Jupyter Notebook 218 47

  4. GenZProt GenZProt Public

    Python 23 2

Repositories

Showing 10 of 37 repositories
  • surface-sampling Public

    MCMC-based algorithm for sampling surface reconstructions

    learningmatter-mit/surface-sampling’s past year of commit activity
    Jupyter Notebook 12 MIT 4 0 0 Updated Jul 18, 2024
  • NeuralForceField Public

    Neural Network Force Field based on PyTorch

    learningmatter-mit/NeuralForceField’s past year of commit activity
    Jupyter Notebook 218 MIT 47 1 0 Updated Jul 18, 2024
  • PerovskiteOrderingGCNNs Public

    Repo for our paper "Learning Orderings in Crystalline Materials with Symmetry-Aware Graph Neural Networks"

    learningmatter-mit/PerovskiteOrderingGCNNs’s past year of commit activity
    Jupyter Notebook 3 MIT 1 0 0 Updated Jul 11, 2024
  • geodesic-interpolation-cv Public

    Geodesic interpolation for collective variables

    learningmatter-mit/geodesic-interpolation-cv’s past year of commit activity
    Jupyter Notebook 2 MIT 0 0 0 Updated Jun 18, 2024
  • alchemical-mlip Public

    Alchemical machine learning interatomic potentials

    learningmatter-mit/alchemical-mlip’s past year of commit activity
    Jupyter Notebook 12 MIT 1 1 0 Updated May 4, 2024
  • Perovskite-Ordering-Descriptors Public

    Repo for our paper "Data-Driven Physics-Informed Descriptors of Cation Ordering in Multicomponent Perovskite Oxides"

    learningmatter-mit/Perovskite-Ordering-Descriptors’s past year of commit activity
    Jupyter Notebook 3 MIT 2 0 0 Updated Apr 30, 2024
  • Segal Public
    learningmatter-mit/Segal’s past year of commit activity
    Jupyter Notebook 8 MIT 2 0 0 Updated Mar 16, 2024
  • GenZProt Public
    learningmatter-mit/GenZProt’s past year of commit activity
    Python 23 2 2 0 Updated Mar 3, 2024
  • Chem-prop-pred Public

    Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.

    learningmatter-mit/Chem-prop-pred’s past year of commit activity
    Python 12 MIT 7 2 0 Updated Jan 17, 2024
  • PatentChem Public

    Downloads USPTO patents and finds molecules related to keyword queries

    learningmatter-mit/PatentChem’s past year of commit activity
    Python 38 MIT 4 1 0 Updated Dec 8, 2023
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