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@aimat-lab Artificial Intelligence for Materials Science group

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    45 repositories

    • materials_concepts

      Public
      Predicting the future of materials science with AI.
      Jupyter Notebook
      •0•0•0•0•Updated Oct 10, 2025Oct 10, 2025

    • dyn-detanet

      Public
      Uses an adaption of DetaNet to predict dynamic polarizabilities.
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Oct 10, 2025Oct 10, 2025

    • materials_concept_extraction

      Public
      Annotation, fine-tuning, inference to enable LLM-based concept extraction.
      Python
      •0•0•0•0•Updated Oct 2, 2025Oct 2, 2025

    • graph_hdc

      Public
      Encoding Graphs with a Hyperdimensional Computing (HDC) Message Passing Scheme
      Jupyter Notebook
      •
      MIT License
      •1•1•0•0•Updated Sep 29, 2025Sep 29, 2025

    • graph_attention_student

      Public
      Minimal implementation of graph attention student model architecture
      Jupyter Notebook
      •2•12•1•0•Updated Sep 26, 2025Sep 26, 2025

    • visual_graph_datasets

      Public
      Datasets for the training of graph neural networks (GNNs) and subsequent visualization of attributional explanations of XAI methods
      Python
      •3•5•1•0•Updated Sep 25, 2025Sep 25, 2025

    • megan_aggregators

      Public
      Implementation of self-explaining MEGAN graph neural network for the aggregators_binary dataset
      PureBasic
      •
      MIT License
      •0•2•0•0•Updated Sep 3, 2025Sep 3, 2025

    • xrdpattern

      Public
      Python library for XrdPatterns including file import, file export and postprocessing functionalities
      diffraction-patternpowder-diffraction
      C++
      •
      GNU Lesser General Public License v2.1
      •0•3•0•0•Updated Sep 3, 2025Sep 3, 2025

    • hat_pes_learning

      Public
      Data generation scripts and ML potential training scripts for the paper 'Learning Potential Energy Surfaces of Hydrogen Atom Transfer Reactions in Peptides'.
      Python
      •
      MIT License
      •0•1•0•0•Updated Sep 1, 2025Sep 1, 2025

    • xai_chem_review

      Public
      Companion Jupyter Notebook Tutorials for XAI in Chemistry
      Jupyter Notebook
      •0•0•0•0•Updated Aug 18, 2025Aug 18, 2025

    • SDL_electrochromic

      Public
      Python
      •0•0•0•0•Updated Aug 6, 2025Aug 6, 2025

    • AutoSlurm

      Public
      Tool that writes slurm job scripts based on templates and starts them for you. Includes support for multi-task multi-GPU jobs, infinite chain jobs, and hyperparameter sweeps.
      hpcslurmjob-scheduling
      Python
      •
      MIT License
      •1•5•0•0•Updated Aug 4, 2025Aug 4, 2025

    • PAL_fluidop

      Public
      Active learning workflow with data and task parallelism through MPI
      Python
      •
      MIT License
      •3•0•0•0•Updated Jul 2, 2025Jul 2, 2025

    • opXRD

      Public
      Python/Pytorch wrapper for opxrd dataset
      Jupyter Notebook
      •
      MIT License
      •0•6•0•0•Updated Jun 21, 2025Jun 21, 2025

    • PAL

      Public
      Active learning workflow with data and task parallelism through MPI
      Python
      •
      MIT License
      •3•7•0•0•Updated Jun 13, 2025Jun 13, 2025

    • TA-BG

      Public
      Temperature-Annealed Boltzmann Generators
      Python
      •
      MIT License
      •0•0•0•0•Updated May 28, 2025May 28, 2025

    • opXRD-paper

      Public
      Draft of a paper presenting and discussing a dataset that is currently being assembled by the AiMat group at KIT. It will be released for public and free use as soon as possible.
      TeX
      •
      MIT License
      •0•1•0•0•Updated Apr 29, 2025Apr 29, 2025

    • md_aggregation

      Public
      MD Simulation for Aggregation Prediction
      Python
      •0•0•0•0•Updated Apr 22, 2025Apr 22, 2025

    • filebundler

      Public
      Submission helper for opXRD project that bundles xrd files in to single .zip file. Can be easily configured for other file formats.
      Python
      •0•0•0•0•Updated Apr 17, 2025Apr 17, 2025

    • smilesDrawer

      Public
      A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
      JavaScript
      •
      MIT License
      •77•0•0•0•Updated Apr 3, 2025Apr 3, 2025

    • fft-cnn

      Public
      Python
      •0•0•0•0•Updated Mar 13, 2025Mar 13, 2025

    • Invariant_CNN

      Public
      Shift and Flip Invariant Convolutional Neural Networks for Thermo-Fluid Flow Properties Prediction of Laminar Channel Flows
      Python
      •0•0•0•0•Updated Feb 25, 2025Feb 25, 2025

    • gcnn_keras

      Public
      Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
      machine-learninggraph-algorithmsgraphsneural-networksnetworksmoleculesgraph-networksgraph-convolutionragged-tensors
      Jupyter Notebook
      •
      MIT License
      •30•116•13•0•Updated Jan 8, 2025Jan 8, 2025

    • 3DSC

      Public
      Repo for the paper publishing the superconductor database with 3D crystal structures.
      Jupyter Notebook
      •
      Other
      •5•23•1•0•Updated Nov 21, 2024Nov 21, 2024

    • megan_global_explanations

      Public
      Extracting global concept explanations from the self-explaining MEGAN model
      Python
      •
      MIT License
      •1•3•1•0•Updated Sep 13, 2024Sep 13, 2024

    • coarse-graining-AL

      Public
      Code for the paper "Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations" (ICML 2024)
      active-learningcoarse-grainingnormalizing-flow
      Python
      •
      MIT License
      •1•5•0•0•Updated May 24, 2024May 24, 2024

    • perovskite_htm_screening

      Public
      Code for paper "Accelerating the discovery of materials for integrated/complex device"
      Python
      •
      MIT License
      •4•13•1•0•Updated Dec 20, 2023Dec 20, 2023

    • llm-data-extraction

      Public
      Using Large Language Models for Zero-Shot Data Extraction from Scientific Literature
      TeX
      •
      GNU Affero General Public License v3.0
      •1•0•0•0•Updated Dec 5, 2023Dec 5, 2023

    • ChemEngML

      Public
      Fortran
      •
      MIT License
      •1•2•0•0•Updated Nov 10, 2023Nov 10, 2023

    • MAChINE

      Public
      Client-Server Web App to introduce usage of ML in materials science to beginners
      JavaScript
      •
      MIT License
      •1•1•9•1•Updated Sep 29, 2023Sep 29, 2023