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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 265 55

  2. geom geom Public

    GEOM: Energy-annotated molecular conformations

    Jupyter Notebook 215 28

  3. peptimizer peptimizer Public

    Peptide optimization with Machine Learning

    Jupyter Notebook 72 25

  4. PatentChem PatentChem Public

    Downloads USPTO patents and finds molecules related to keyword queries

    Python 56 5

  5. Atomistic-Adversarial-Attacks Atomistic-Adversarial-Attacks Public

    Code for performing adversarial attacks on atomistic systems using NN potentials

    Python 36 9

  6. uvvisml uvvisml Public

    Predict optical properties of molecules with machine learning.

    Jupyter Notebook 28 8

Repositories

Showing 10 of 45 repositories
  • NeuralForceField Public

    Neural Network Force Field based on PyTorch

    learningmatter-mit/NeuralForceField’s past year of commit activity
    Jupyter Notebook 265 MIT 55 3 0 Updated Feb 21, 2025
  • liflow Public

    Flow matching for accelerated simulation of atomic transport

    learningmatter-mit/liflow’s past year of commit activity
    Python 5 MIT 0 0 0 Updated Feb 18, 2025
  • 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 11 0 0 0 Updated Feb 10, 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 Feb 10, 2025
  • 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 5 MIT 0 0 0 Updated Feb 5, 2025
  • RLVacDiffSim Public

    Reinforcement learning driven simulation of vacancy diffusion

    learningmatter-mit/RLVacDiffSim’s past year of commit activity
    Python 1 0 0 0 Updated Jan 16, 2025
  • 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 1 0 0 Updated Dec 10, 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
  • VOID Public

    Library to dock molecules in crystal structures, including nanoporous materials

    learningmatter-mit/VOID’s past year of commit activity
    Python 9 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 14 MIT 2 2 0 Updated Nov 8, 2024
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