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    50 repositories

    • LLM4BO

      Public
      Benchmarking different LLM approaches for Bayesian optimization
      Jupyter Notebook
      •
      MIT License
      •0•9•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.
      zeolitescatalysisdimertransitionstate
      Python
      •
      MIT License
      •0•2•0•0•Updated Dec 11, 2025Dec 11, 2025

    • RLVacDiffSim

      Public
      Reinforcement learning driven simulation of vacancy diffusion
      Python
      •1•4•0•0•Updated Nov 18, 2025Nov 18, 2025

    • HiTPoly

      Public
      A platform for setting up high throughput polymer electrolyte MD simulations.
      Python
      •
      MIT License
      •3•11•1•0•Updated Nov 17, 2025Nov 17, 2025

    • ReactionGraphNeuralNetwork

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

    • liflow

      Public
      Flow matching for accelerated simulation of atomic transport
      Python
      •
      MIT License
      •3•53•4•0•Updated Oct 17, 2025Oct 17, 2025

    • surface-sampling

      Public
      MCMC-based algorithm for sampling surface reconstructions
      Jupyter Notebook
      •
      MIT License
      •6•37•0•0•Updated Oct 3, 2025Oct 3, 2025

    • symmetry-mcts

      Public
      Molecular generation with constraints on symmetry of fragment connectivity
      Jupyter Notebook
      •1•3•0•0•Updated Sep 13, 2025Sep 13, 2025

    • VOID

      Public
      Library to dock molecules in crystal structures, including nanoporous materials
      Python
      •
      MIT License
      •9•10•3•0•Updated Sep 13, 2025Sep 13, 2025

    • mepin

      Public
      Transferable learning of reaction pathways
      Python
      •
      MIT License
      •1•7•0•0•Updated Sep 9, 2025Sep 9, 2025

    • NeuralForceField

      Public
      Neural Network Force Field based on PyTorch
      Jupyter Notebook
      •
      MIT License
      •61•284•4•1•Updated Sep 2, 2025Sep 2, 2025

    • uvvisml

      Public
      Predict optical properties of molecules with machine learning.
      machine-learningdeep-learningcheminformaticsspectroscopyuvvis-spectroscopymolecular-property-prediction
      Jupyter Notebook
      •
      MIT License
      •9•33•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

    • 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•31•0•0•Updated Mar 12, 2025Mar 12, 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
      •6•32•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•6•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
      •0•9•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•23•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•8•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
      chemistrycheminformaticsusptopatent-searchpatent-data
      Python
      •
      MIT License
      •5•68•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
      •2•10•0•0•Updated Oct 19, 2023Oct 19, 2023

    • PerovskiteOrderingGCNNs_cgcnn

      Public
      Supplementary repo for our paper "Learning Orderings in Crystalline Materials with Symmetry-Aware Graph Neural Networks"
      Python
      •
      MIT License
      •355•3•0•0•Updated Oct 18, 2023Oct 18, 2023

    • ChemArr

      Public
      Chemprop model incorporating the Arrhenius equation at the output to add physics to predictions
      Python
      •
      MIT License
      •5•9•0•0•Updated Aug 15, 2023Aug 15, 2023

    • PerovskiteOrderingGCNNs_alignn

      Public
      Atomistic Line Graph Neural Network
      Python
      •
      Other
      •108•0•0•0•Updated Jul 10, 2023Jul 10, 2023