Artificial Intelligence for Materials Science group
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gcnn_keras
gcnn_keras PublicGraph convolutions in Keras with TensorFlow, PyTorch or Jax.
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perovskite_htm_screening
perovskite_htm_screening PublicCode for paper "Accelerating the discovery of materials for integrated/complex device"
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graph_attention_student
graph_attention_student PublicMinimal implementation of graph attention student model architecture
Repositories
- 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 - visual_graph_datasets Public
Datasets for the training of graph neural networks (GNNs) and subsequent visualization of attributional explanations of XAI methods
aimat-lab/visual_graph_datasets’s past year of commit activity - megan_aggregators Public
Implementation of self-explaining MEGAN graph neural network for the aggregators_binary dataset
aimat-lab/megan_aggregators’s past year of commit activity - xrdpattern Public
Python library for XrdPatterns including file import, file export and postprocessing functionalities
aimat-lab/xrdpattern’s past year of commit activity - 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
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