Repositories list

• materials_concepts

  Public
  Predicting the future of materials science with AI.

  Jupyter Notebook

  •0•0•0•0•Updated Jul 18, 2025Jul 18, 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

• dyn-detanet

  Public
  Uses an adaption of DetaNet to predict dynamic polarizabilities.

  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Jun 26, 2025Jun 26, 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•4•0•0•Updated Jun 26, 2025Jun 26, 2025

• opXRD

  Public
  Python/Pytorch wrapper for opxrd dataset

  Jupyter Notebook

  •

  MIT License

  •0•5•0•0•Updated Jun 21, 2025Jun 21, 2025

• graph_hdc

  Public
  Encoding Graphs with a Hyperdimensional Computing (HDC) Message Passing Scheme

  Python

  •

  MIT License

  •1•1•0•0•Updated Jun 17, 2025Jun 17, 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

• graph_attention_student

  Public
  Minimal implementation of graph attention student model architecture

  Python

  •2•11•1•0•Updated May 19, 2025May 19, 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

• 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 Apr 29, 2025Apr 29, 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•4•1•0•Updated Apr 24, 2025Apr 24, 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

• megan_aggregators

  Public
  Implementation of self-explaining MEGAN graph neural network for the aggregators_binary dataset

  PureBasic

  •

  MIT License

  •0•1•0•0•Updated Jan 13, 2025Jan 13, 2025

• gcnn_keras

  Public
  Graph convolutions in Keras with TensorFlow, PyTorch or Jax.

  machine-learninggraph-algorithmsgraphs+ 6neural-networksnetworksmoleculesgraph-networksgraph-convolutionragged-tensors

  Jupyter Notebook

  •

  MIT License

  •31•115•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•20•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

  •5•12•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

• ChemMatData

  Public
  An overview over chemical datasets and where to find them

  2•17•1•1•Updated Aug 29, 2023Aug 29, 2023

• jarvis_leaderboard

  Public
  This project provides benchmark-performances for materials science applications including Artificial Intelligence (AI), Electronic Structure (ES), Force-field (FF), Quantum Computation (QC) and Experiments (EXP) methods.

  Jupyter Notebook

  •

  Other

  •47•0•0•0•Updated Aug 7, 2023Aug 7, 2023

• microdroplet_segmentation

  Public
  Segmentation for microdroplet arrays used in screening experiments.

  Python

  •

  MIT License

  •0•1•0•0•Updated Jul 19, 2023Jul 19, 2023

• ML4pXRDs

  Public
  Contains code to train neural networks based on simulated powder XRDs from synthetic crystals.

  machine-learninghigh-throughputautomated-analysis+ 3xrdpowderdiffractograms

  Python

  •

  MIT License

  •1•3•0•0•Updated Jul 14, 2023Jul 14, 2023