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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 205 27

  2. peptimizer peptimizer Public

    Peptide optimization with Machine Learning

    Jupyter Notebook 70 24

  3. NeuralForceField NeuralForceField Public

    Neural Network Force Field based on PyTorch

    Jupyter Notebook 248 53

  4. GenZProt GenZProt Public

    Python 26 3

Repositories

Showing 10 of 43 repositories
  • 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 Dec 12, 2024
  • symmetry-mcts Public

    Code accompanying our paper "Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search"

    learningmatter-mit/symmetry-mcts’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Dec 10, 2024
  • NeuralForceField Public

    Neural Network Force Field based on PyTorch

    learningmatter-mit/NeuralForceField’s past year of commit activity
    Jupyter Notebook 248 MIT 53 2 1 Updated Dec 6, 2024
  • ZeoliteSynMetrics Public

    Repository for recreating plots and analysis for SISSO-developed metrics to predict zeolite synthesis outcomes

    learningmatter-mit/ZeoliteSynMetrics’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Dec 4, 2024
  • RLVacDiffSim Public

    Reinforcement learning driven simulation of vacancy diffusion

    learningmatter-mit/RLVacDiffSim’s past year of commit activity
    Python 1 0 0 0 Updated Nov 29, 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 23 MIT 4 2 0 Updated Sep 9, 2024
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