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@aimat-lab Artificial Intelligence for Materials Science group

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    47 repositories

    • 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 Mar 22, 2026Mar 22, 2026

    • 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 hyperpar…
      hpcslurmjob-scheduling
      hpcslurmjob-scheduling
      Python
      •
      MIT License
      •3•8•0•0•Updated Mar 11, 2026Mar 11, 2026

    • Multi-stage-Bayesian-optimisation

      Public
      Jupyter Notebook
      •1•2•0•0•Updated Mar 9, 2026Mar 9, 2026

    • 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 16, 2026Feb 16, 2026

    • materials_concepts

      Public
      Predicting the future of materials science with AI.
      Jupyter Notebook
      •0•0•0•0•Updated Feb 13, 2026Feb 13, 2026

    • megan_global_explanations

      Public
      Extracting global concept explanations from the self-explaining MEGAN model
      Python
      •
      MIT License
      •1•3•1•0•Updated Feb 5, 2026Feb 5, 2026

    • SolDi2T

      Public
      Sol(Di)2T: A Differentiable Digital Twin Framework for Solar Cell Energy Yield Optimization
      Python
      •1•5•3•0•Updated Feb 3, 2026Feb 3, 2026

    • graph_attention_student

      Public
      Minimal implementation of graph attention student model architecture
      Jupyter Notebook
      •2•12•1•0•Updated Jan 22, 2026Jan 22, 2026

    • xai_chem_review

      Public
      Companion Jupyter Notebook Tutorials for XAI in Chemistry
      Jupyter Notebook
      •0•0•0•0•Updated Jan 16, 2026Jan 16, 2026

    • graph_hdc

      Public
      Encoding Graphs with a Hyperdimensional Computing (HDC) Message Passing Scheme
      Jupyter Notebook
      •
      MIT License
      •1•1•0•0•Updated Dec 1, 2025Dec 1, 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 Nov 24, 2025Nov 24, 2025

    • TA-BG

      Public
      Code for the paper "Temperature-Annealed Boltzmann Generators" (ICML 2025)
      generative-modelingboltzmann-generatorvariational-sampling
      generative-modelingboltzmann-generatorvariational-sampling
      Python
      •
      MIT License
      •0•2•0•0•Updated Nov 12, 2025Nov 12, 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

    • 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
      diffraction-patternpowder-diffraction
      C++
      •
      GNU Lesser General Public License v2.1
      •0•3•0•0•Updated Sep 3, 2025Sep 3, 2025

    • SDL_electrochromic

      Public
      Python
      •0•0•0•0•Updated Aug 6, 2025Aug 6, 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•8•0•0•Updated Jun 21, 2025Jun 21, 2025

    • PAL

      Public
      Active learning workflow with data and task parallelism through MPI
      Python
      •
      MIT License
      •3•8•0•1•Updated Jun 13, 2025Jun 13, 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…
      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
      •84•0•0•0•Updated Apr 3, 2025Apr 3, 2025

    • fft-cnn

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

    • gcnn_keras

      Public
      Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
      machine-learninggraph-algorithmsgraphs
      machine-learninggraph-algorithmsgraphsneural-networksnetworksmoleculesgraph-networksgraph-convolutionragged-tensors
      Jupyter Notebook
      •
      MIT License
      •30•118•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•24•1•0•Updated Nov 21, 2024Nov 21, 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
      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•15•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