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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 270 57

  2. geom geom Public

    GEOM: Energy-annotated molecular conformations

    Jupyter Notebook 222 28

  3. peptimizer peptimizer Public

    Peptide optimization with Machine Learning

    Jupyter Notebook 73 25

  4. PatentChem PatentChem Public

    Downloads USPTO patents and finds molecules related to keyword queries

    Python 59 5

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

    Code for performing adversarial attacks on atomistic systems using NN potentials

    Python 36 10

  6. uvvisml uvvisml Public

    Predict optical properties of molecules with machine learning.

    Jupyter Notebook 30 8

Repositories

Showing 10 of 49 repositories
  • RLVacDiffSim Public

    Reinforcement learning driven simulation of vacancy diffusion

    learningmatter-mit/RLVacDiffSim’s past year of commit activity
    Python 3 1 0 0 Updated May 5, 2025
  • NeuralForceField Public

    Neural Network Force Field based on PyTorch

    learningmatter-mit/NeuralForceField’s past year of commit activity
    Jupyter Notebook 270 MIT 57 4 0 Updated May 3, 2025
  • Uncertainty_eABF-GaMD Public Forked from atan14/Uncertainty_eABF-GaMD

    Updated and maintained branch of Aik Rui's uncertainty GaMD-eABF repository

    learningmatter-mit/Uncertainty_eABF-GaMD’s past year of commit activity
    Python 0 2 0 1 Updated May 1, 2025
  • mepin Public

    Transferable learning of reaction pathways

    learningmatter-mit/mepin’s past year of commit activity
    Python 5 MIT 0 0 0 Updated May 1, 2025
  • surface-sampling Public

    MCMC-based algorithm for sampling surface reconstructions

    learningmatter-mit/surface-sampling’s past year of commit activity
    Jupyter Notebook 28 MIT 6 0 0 Updated Apr 13, 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 Apr 10, 2025
  • zeobind Public
    learningmatter-mit/zeobind’s past year of commit activity
    Jupyter Notebook 2 MIT 0 0 0 Updated Apr 4, 2025
  • HiTPoly Public

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

    learningmatter-mit/HiTPoly’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Mar 25, 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
  • 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 12 MIT 0 1 0 Updated Mar 12, 2025
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