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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 267 56

  2. geom geom Public

    GEOM: Energy-annotated molecular conformations

    Jupyter Notebook 217 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 58 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 29 8

Repositories

Showing 10 of 46 repositories
  • RLVacDiffSim Public

    Reinforcement learning driven simulation of vacancy diffusion

    learningmatter-mit/RLVacDiffSim’s past year of commit activity
    Python 2 0 0 0 Updated Mar 20, 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 Mar 20, 2025
  • zeobind Public
    learningmatter-mit/zeobind’s past year of commit activity
    Jupyter Notebook 2 MIT 0 0 0 Updated Mar 17, 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 MIT 0 0 0 Updated Mar 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 0 0 0 0 Updated Mar 10, 2025
  • 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 Mar 10, 2025
  • NeuralForceField Public

    Neural Network Force Field based on PyTorch

    learningmatter-mit/NeuralForceField’s past year of commit activity
    Jupyter Notebook 267 MIT 56 4 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 6 MIT 0 0 0 Updated Feb 18, 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
  • 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
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