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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 293 61

  2. geom geom Public

    GEOM: Energy-annotated molecular conformations

    Jupyter Notebook 262 34

  3. AtomisticSkills AtomisticSkills Public

    Integrating AtomisticSkills into Agentic IDEs (Cursor, Claude Code, Codex, Google Antigravity, Hermes Agent, etc)

    Python 186 33

  4. peptimizer peptimizer Public

    Peptide optimization with Machine Learning

    Jupyter Notebook 85 30

  5. PatentChem PatentChem Public

    Downloads USPTO patents and finds molecules related to keyword queries

    Python 76 8

  6. liflow liflow Public

    Flow matching for accelerated simulation of atomic transport

    Python 69 7

Repositories

Showing 10 of 59 repositories
  • AtomisticSkills Public

    Integrating AtomisticSkills into Agentic IDEs (Cursor, Claude Code, Codex, Google Antigravity, Hermes Agent, etc)

    learningmatter-mit/AtomisticSkills's past year of commit activity
    Python 186 MIT 33 0 1 Updated Oct 27, 2026
  • OnsagerDecomposer Public

    Universal tool for quantifying various transport mechanisms in ion conducting medium

    learningmatter-mit/OnsagerDecomposer's past year of commit activity
    Python 0 MIT 0 0 0 Updated Oct 27, 2026
  • XRDiff Public
    learningmatter-mit/XRDiff's past year of commit activity
    Python 1 MIT 0 0 0 Updated Oct 24, 2026
  • RLVacDiffSim Public

    Reinforcement learning driven simulation of vacancy diffusion

    learningmatter-mit/RLVacDiffSim's past year of commit activity
    Python 5 MIT 3 0 0 Updated Oct 16, 2026
  • ReactionGraphNeuralNetwork Public

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

    learningmatter-mit/ReactionGraphNeuralNetwork's past year of commit activity
    Python 4 MIT 0 0 0 Updated Oct 16, 2026
  • HiTPoly Public

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

    learningmatter-mit/HiTPoly's past year of commit activity
    Python 24 MIT 4 0 1 Updated Oct 15, 2026
  • packflow Public

    Molecular crystal structure prediction with flow matching and RL

    learningmatter-mit/packflow's past year of commit activity
    Python 11 0 0 0 Updated Oct 9, 2026
  • alm Public

    Atomistic Language Models unify natural language and atomistics to understand, generate, and optimize materials. https://arxiv.org/abs/2606.21395

    learningmatter-mit/alm's past year of commit activity
    Python 8 Apache-2.0 0 0 0 Updated Oct 7, 2026
  • AtomisticSkillsBenchmark Public

    Benchmarking AI agents with and without AtomisticSkills on 31 atomistic simulation, chemistry and drug-discovery tasks (Harbor format)

    learningmatter-mit/AtomisticSkillsBenchmark's past year of commit activity
    Python 1 Apache-2.0 0 0 0 Updated Oct 6, 2026
  • gulpy Public

    Python interface for the General Utility Lattice Program (GULP)

    learningmatter-mit/gulpy's past year of commit activity
    PLSQL 8 MIT 0 1 0 Updated Sep 14, 2026
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