Skip to content

@learningmatter-mit Learning Matter @ MIT

Change the repository type filter

All

    Repositories list

    53 repositories

    • RLVacDiffSim

      Public
      Reinforcement learning driven simulation of vacancy diffusion
      Python
      •1•4•0•0•Updated Apr 27, 2026Apr 27, 2026

    • FROMP-from-monomer

      Public
      Mechanism-based reaction-diffusion model to predict FROMP front propagation from monomer molecular descriptors.
      Python
      •
      MIT License
      •0•0•0•0•Updated Apr 20, 2026Apr 20, 2026

    • HiTPoly

      Public
      A platform for setting up high throughput polymer electrolyte MD simulations.
      Python
      •
      MIT License
      •4•18•0•1•Updated Mar 31, 2026Mar 31, 2026

    • ligpargen

      Public
      Update LigParGen version from Leela Sriram Dodda
      Python
      •0•0•0•0•Updated Mar 31, 2026Mar 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 I…
      Python
      •
      MIT License
      •0•6•0•0•Updated Mar 30, 2026Mar 30, 2026

    • surface-sampling

      Public
      MCMC-based algorithm for sampling surface reconstructions
      Jupyter Notebook
      •
      MIT License
      •8•41•0•0•Updated Mar 1, 2026Mar 1, 2026

    • NeuralForceField

      Public
      Neural Network Force Field based on PyTorch
      Jupyter Notebook
      •
      MIT License
      •61•290•4•1•Updated Feb 10, 2026Feb 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".
      Python
      •
      MIT License
      •4•34•0•0•Updated Jan 16, 2026Jan 16, 2026

    • LLM4BO

      Public
      Benchmarking different LLM approaches for Bayesian optimization
      Jupyter Notebook
      •
      MIT License
      •0•10•0•0•Updated Dec 12, 2025Dec 12, 2025

    • PoTS

      Public
      This repository provides scripts to generate vibrational displacement modes for DIMER transition state (TS) searches in crystalline structures.
      zeolitescatalysisdimer
      zeolitescatalysisdimertransitionstate
      Python
      •
      MIT License
      •0•5•0•0•Updated Dec 11, 2025Dec 11, 2025

    • ReactionGraphNeuralNetwork

      Public
      Graph Neural Network to predict the reaction related properties for reinforcement learning
      Python
      •
      MIT License
      •0•1•0•0•Updated Nov 9, 2025Nov 9, 2025

    • liflow

      Public
      Flow matching for accelerated simulation of atomic transport
      Python
      •
      MIT License
      •4•66•5•0•Updated Oct 17, 2025Oct 17, 2025

    • symmetry-mcts

      Public
      Molecular generation with constraints on symmetry of fragment connectivity
      Jupyter Notebook
      •0•4•0•0•Updated Sep 13, 2025Sep 13, 2025

    • VOID

      Public
      Library to dock molecules in crystal structures, including nanoporous materials
      Python
      •
      MIT License
      •8•13•3•0•Updated Sep 13, 2025Sep 13, 2025

    • mepin

      Public
      Transferable learning of reaction pathways
      Python
      •
      MIT License
      •1•10•1•0•Updated Sep 9, 2025Sep 9, 2025

    • uvvisml

      Public
      Predict optical properties of molecules with machine learning.
      machine-learningdeep-learningcheminformatics
      machine-learningdeep-learningcheminformaticsspectroscopyuvvis-spectroscopymolecular-property-prediction
      Jupyter Notebook
      •
      MIT License
      •10•35•0•1•Updated Jul 30, 2025Jul 30, 2025

    • Uncertainty_eABF-GaMD

      Public
      Updated and maintained branch of Aik Rui's uncertainty GaMD-eABF repository
      Python
      •2•2•0•0•Updated Jul 30, 2025Jul 30, 2025

    • zeobind

      Public
      Jupyter Notebook
      •
      MIT License
      •0•7•0•0•Updated May 19, 2025May 19, 2025

    • AutoBADDIE

      Public
      Autonomously train class 1 and class 2 interatomic potentials for MD using gas-phase DFT training data
      Python
      •
      MIT License
      •1•5•0•0•Updated Feb 5, 2025Feb 5, 2025

    • ZeoliteSynMetrics

      Public
      Repository for recreating plots and analysis for SISSO-developed metrics to predict zeolite synthesis outcomes
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Dec 4, 2024Dec 4, 2024

    • alchemical-mlip

      Public
      Alchemical machine learning interatomic potentials
      Jupyter Notebook
      •
      MIT License
      •7•34•2•0•Updated Nov 8, 2024Nov 8, 2024

    • PerovskiteOrderingGCNNs

      Public
      Repo for our paper "Learning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks"
      Jupyter Notebook
      •
      MIT License
      •5•7•0•0•Updated Sep 24, 2024Sep 24, 2024

    • geodesic-interpolation-cv

      Public
      Geodesic interpolation for collective variables
      Jupyter Notebook
      •
      MIT License
      •0•8•0•0•Updated Aug 16, 2024Aug 16, 2024

    • SingleAtom-LocalEnv

      Public
      Active learning accelerated exploration of the single atom local environments in multimetallic systems for oxygen electrocatalysis
      Python
      •1•8•0•0•Updated Aug 9, 2024Aug 9, 2024

    • Chem-prop-pred

      Public
      Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.
      Python
      •
      MIT License
      •9•24•3•0•Updated Jul 29, 2024Jul 29, 2024

    • Perovskite-Ordering-Descriptors

      Public
      Repo for our paper "Data-Driven Physics-Informed Descriptors of Cation Ordering in Multicomponent Perovskite Oxides"
      Jupyter Notebook
      •
      MIT License
      •3•4•0•0•Updated Apr 30, 2024Apr 30, 2024

    • Segal

      Public
      Jupyter Notebook
      •
      MIT License
      •2•9•0•0•Updated Mar 16, 2024Mar 16, 2024

    • GenZProt

      Public
      Python
      •4•27•2•0•Updated Mar 3, 2024Mar 3, 2024

    • PatentChem

      Public
      Downloads USPTO patents and finds molecules related to keyword queries
      chemistrycheminformaticsuspto
      chemistrycheminformaticsusptopatent-searchpatent-data
      Python
      •
      MIT License
      •6•71•1•0•Updated Dec 8, 2023Dec 8, 2023

    • atom_by_atom

      Public
      Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning
      Python
      •3•12•0•0•Updated Oct 19, 2023Oct 19, 2023
    ProTip! When viewing an organization's repositories, you can use the props. filter to filter by custom property.