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@aimat-lab

Artificial Intelligence for Materials Science group

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  1. gcnn_keras gcnn_keras Public

    Graph convolutions in Keras with TensorFlow, PyTorch or Jax.

    Jupyter Notebook 118 30

  2. MOF_Synthesis_Prediction MOF_Synthesis_Prediction Public

    Jupyter Notebook 37 4

  3. 3DSC 3DSC Public

    Repo for the paper publishing the superconductor database with 3D crystal structures.

    Jupyter Notebook 24 5

  4. ChemMatData ChemMatData Public

    An overview over chemical datasets and where to find them

    17 2

  5. perovskite_htm_screening perovskite_htm_screening Public

    Code for paper "Accelerating the discovery of materials for integrated/complex device"

    Python 13 4

  6. graph_attention_student graph_attention_student Public

    Minimal implementation of graph attention student model architecture

    Jupyter Notebook 12 2

Repositories

Showing 10 of 46 repositories
  • xai_chem_review Public

    Companion Jupyter Notebook Tutorials for XAI in Chemistry

    aimat-lab/xai_chem_review’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Dec 8, 2025
  • megan_global_explanations Public

    Extracting global concept explanations from the self-explaining MEGAN model

    aimat-lab/megan_global_explanations’s past year of commit activity
    Python 3 MIT 1 1 0 Updated Dec 4, 2025
  • SolDi2T Public

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

    aimat-lab/SolDi2T’s past year of commit activity
    Python 2 0 0 0 Updated Dec 2, 2025
  • graph_attention_student Public

    Minimal implementation of graph attention student model architecture

    aimat-lab/graph_attention_student’s past year of commit activity
    Jupyter Notebook 12 2 1 0 Updated Dec 2, 2025
  • graph_hdc Public

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

    aimat-lab/graph_hdc’s past year of commit activity
    Jupyter Notebook 1 MIT 1 0 0 Updated Dec 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'.

    aimat-lab/hat_pes_learning’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Nov 24, 2025
  • TA-BG Public

    Temperature-Annealed Boltzmann Generators

    aimat-lab/TA-BG’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Nov 12, 2025
  • materials_concepts Public

    Predicting the future of materials science with AI.

    aimat-lab/materials_concepts’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Oct 10, 2025
  • dyn-detanet Public

    Uses an adaption of DetaNet to predict dynamic polarizabilities.

    aimat-lab/dyn-detanet’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated Oct 10, 2025
  • materials_concept_extraction Public

    Annotation, fine-tuning, inference to enable LLM-based concept extraction.

    aimat-lab/materials_concept_extraction’s past year of commit activity
    Python 0 0 0 0 Updated Oct 2, 2025

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