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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 203 27

  2. peptimizer peptimizer Public

    Peptide optimization with Machine Learning

    Jupyter Notebook 69 24

  3. NeuralForceField NeuralForceField Public

    Neural Network Force Field based on PyTorch

    Jupyter Notebook 238 50

  4. GenZProt GenZProt Public

    Python 26 3

Repositories

Showing 10 of 39 repositories
  • NeuralForceField Public

    Neural Network Force Field based on PyTorch

    learningmatter-mit/NeuralForceField’s past year of commit activity
    Jupyter Notebook 238 MIT 50 2 0 Updated Nov 10, 2024
  • VOID Public

    Library to dock molecules in crystal structures, including nanoporous materials

    learningmatter-mit/VOID’s past year of commit activity
    Python 8 MIT 9 2 1 Updated Nov 8, 2024
  • alchemical-mlip Public

    Alchemical machine learning interatomic potentials

    learningmatter-mit/alchemical-mlip’s past year of commit activity
    Jupyter Notebook 12 MIT 2 2 0 Updated Nov 8, 2024
  • zeobind Public
    learningmatter-mit/zeobind’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated Oct 25, 2024
  • PerovskiteOrderingGCNNs Public

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

    learningmatter-mit/PerovskiteOrderingGCNNs’s past year of commit activity
    Jupyter Notebook 6 MIT 2 0 0 Updated Sep 24, 2024
  • surface-sampling Public

    MCMC-based algorithm for sampling surface reconstructions

    learningmatter-mit/surface-sampling’s past year of commit activity
    Jupyter Notebook 20 MIT 4 1 0 Updated Sep 9, 2024
  • AutoBADDIE Public

    Autonomously train class 1 and class 2 interatomic potentials for MD using gas-phase DFT training data

    learningmatter-mit/AutoBADDIE’s past year of commit activity
    Python 4 MIT 0 0 0 Updated Sep 4, 2024
  • geodesic-interpolation-cv Public

    Geodesic interpolation for collective variables

    learningmatter-mit/geodesic-interpolation-cv’s past year of commit activity
    Jupyter Notebook 3 MIT 0 0 0 Updated Aug 16, 2024
  • SingleAtom-LocalEnv Public

    Active learning accelerated exploration of the single atom local environments in multimetallic systems for oxygen electrocatalysis

    learningmatter-mit/SingleAtom-LocalEnv’s past year of commit activity
    Python 3 0 0 0 Updated Aug 9, 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 16 MIT 7 2 0 Updated Jul 29, 2024
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