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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 204 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 245 51

  4. GenZProt GenZProt Public

    Python 26 3

Repositories

Showing 10 of 41 repositories
  • NeuralForceField Public

    Neural Network Force Field based on PyTorch

    learningmatter-mit/NeuralForceField’s past year of commit activity
    Jupyter Notebook 245 MIT 51 2 1 Updated Nov 27, 2024
  • RLVacDiffSim Public

    Reinforcement learning driven simulation of vacancy diffusion

    learningmatter-mit/RLVacDiffSim’s past year of commit activity
    Python 0 0 0 0 Updated Nov 25, 2024
  • ReactionGraphNeuralNetwork Public

    Graph Neural Network to predict the reaction related properties for reinforcement learning

    learningmatter-mit/ReactionGraphNeuralNetwork’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Nov 25, 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 0 Updated Nov 21, 2024
  • alchemical-mlip Public

    Alchemical machine learning interatomic potentials

    learningmatter-mit/alchemical-mlip’s past year of commit activity
    Jupyter Notebook 13 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 21 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
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