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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 290 61

  2. geom geom Public

    GEOM: Energy-annotated molecular conformations

    Jupyter Notebook 246 32

  3. peptimizer peptimizer Public

    Peptide optimization with Machine Learning

    Jupyter Notebook 81 26

  4. PatentChem PatentChem Public

    Downloads USPTO patents and finds molecules related to keyword queries

    Python 71 6

  5. liflow liflow Public

    Flow matching for accelerated simulation of atomic transport

    Python 64 4

  6. surface-sampling surface-sampling Public

    MCMC-based algorithm for sampling surface reconstructions

    Jupyter Notebook 41 8

Repositories

Showing 10 of 52 repositories
  • RLVacDiffSim Public

    Reinforcement learning driven simulation of vacancy diffusion

    learningmatter-mit/RLVacDiffSim’s past year of commit activity
    Python 4 1 0 0 Updated Apr 19, 2026
  • HiTPoly Public

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

    learningmatter-mit/HiTPoly’s past year of commit activity
    Python 18 MIT 4 0 1 Updated Mar 31, 2026
  • ligpargen Public

    Update LigParGen version from Leela Sriram Dodda

    learningmatter-mit/ligpargen’s past year of commit activity
    Python 0 0 0 0 Updated Mar 31, 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 6 MIT 0 0 0 Updated Mar 30, 2026
  • surface-sampling Public

    MCMC-based algorithm for sampling surface reconstructions

    learningmatter-mit/surface-sampling’s past year of commit activity
    Jupyter Notebook 41 MIT 8 0 0 Updated Mar 1, 2026
  • NeuralForceField Public

    Neural Network Force Field based on PyTorch

    learningmatter-mit/NeuralForceField’s past year of commit activity
    Jupyter Notebook 290 MIT 61 4 1 Updated Feb 10, 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 34 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 5 MIT 0 0 0 Updated Dec 11, 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 1 MIT 0 0 0 Updated Nov 9, 2025
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