Repositories list

• 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 Dec 24, 2025Dec 24, 2025

• Multi-stage-Bayesian-optimisation

  Public
  Python

  •0•2•0•0•Updated Dec 19, 2025Dec 19, 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 Dec 9, 2025Dec 9, 2025

• SolDi2T

  Public
  Sol(Di)2T: A Differentiable Digital Twin Framework for Solar Cell Energy Yield Optimization

  Python

  •1•3•0•0•Updated Dec 9, 2025Dec 9, 2025

• xai_chem_review

  Public
  Companion Jupyter Notebook Tutorials for XAI in Chemistry

  Jupyter Notebook

  •0•0•0•0•Updated Dec 8, 2025Dec 8, 2025

• megan_global_explanations

  Public
  Extracting global concept explanations from the self-explaining MEGAN model

  Python

  •

  MIT License

  •1•3•1•0•Updated Dec 4, 2025Dec 4, 2025

• graph_attention_student

  Public
  Minimal implementation of graph attention student model architecture

  Jupyter Notebook

  •2•12•1•0•Updated Dec 2, 2025Dec 2, 2025

• 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
  Temperature-Annealed Boltzmann Generators

  Python

  •

  MIT License

  •0•2•0•0•Updated Nov 12, 2025Nov 12, 2025

• 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

• 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

• 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•7•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•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 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

  •81•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+ 6neural-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

  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•14•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