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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 284 61

  2. geom geom Public

    GEOM: Energy-annotated molecular conformations

    Jupyter Notebook 237 31

  3. peptimizer peptimizer Public

    Peptide optimization with Machine Learning

    Jupyter Notebook 78 25

  4. PatentChem PatentChem Public

    Downloads USPTO patents and finds molecules related to keyword queries

    Python 68 5

  5. liflow liflow Public

    Flow matching for accelerated simulation of atomic transport

    Python 56 3

  6. Atomistic-Adversarial-Attacks Atomistic-Adversarial-Attacks Public

    Code for performing adversarial attacks on atomistic systems using NN potentials

    Python 40 10

Repositories

Showing 10 of 51 repositories
  • HiTPoly Public

    A platform for setting up high throughput polymer electrolyte MD simulations.

    learningmatter-mit/HiTPoly’s past year of commit activity
    Python 12 MIT 3 1 0 Updated Jan 19, 2026
  • XRD-GD Public

    Code for XRD-based structure optimization that was used in the study presented in "The Loss Landscape of Powder X-Ray Diffraction-Based Structure Optimization Is Too Rough for Gradient Descent".

    learningmatter-mit/XRD-GD’s past year of commit activity
    Python 2 0 0 0 Updated Jan 19, 2026
  • matex Public

    Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules".

    learningmatter-mit/matex’s past year of commit activity
    Python 31 MIT 4 0 0 Updated Jan 16, 2026
  • LLM4BO Public

    Benchmarking different LLM approaches for Bayesian optimization

    learningmatter-mit/LLM4BO’s past year of commit activity
    Jupyter Notebook 10 MIT 0 0 0 Updated Dec 12, 2025
  • PoTS Public

    This repository provides scripts to generate vibrational displacement modes for DIMER transition state (TS) searches in crystalline structures.

    learningmatter-mit/PoTS’s past year of commit activity
    Python 2 MIT 0 0 0 Updated Dec 11, 2025
  • RLVacDiffSim Public

    Reinforcement learning driven simulation of vacancy diffusion

    learningmatter-mit/RLVacDiffSim’s past year of commit activity
    Python 4 1 0 0 Updated Nov 18, 2025
  • 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 9, 2025
  • liflow Public

    Flow matching for accelerated simulation of atomic transport

    learningmatter-mit/liflow’s past year of commit activity
    Python 56 MIT 3 4 0 Updated Oct 17, 2025
  • surface-sampling Public

    MCMC-based algorithm for sampling surface reconstructions

    learningmatter-mit/surface-sampling’s past year of commit activity
    Jupyter Notebook 38 MIT 6 0 0 Updated Oct 3, 2025
  • symmetry-mcts Public

    Molecular generation with constraints on symmetry of fragment connectivity

    learningmatter-mit/symmetry-mcts’s past year of commit activity
    Jupyter Notebook 3 1 0 0 Updated Sep 13, 2025
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