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@TUM-DAML Data Analytics and Machine Learning Group

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    11 repositories

    • seml

      Public
      SEML: Slurm Experiment Management Library
      utilityslurmorchestrationhyperparameter-optimizationexperiment-managerslurm-workload-managerexperiment-tracking
      Python
      •
      Other
      •31•181•10•0•Updated May 23, 2025May 23, 2025

    • seml-templates

      Public
      Templates available for https://github.com/TUM-DAML/seml
      Python
      •
      MIT License
      •0•0•0•0•Updated Sep 1, 2024Sep 1, 2024

    • MAGNet

      Public
      Official Implementation of the Paper "MAGNet: Motif-Agnostic Generation of Molecules from Shapes"
      Python
      •0•13•0•0•Updated Nov 25, 2023Nov 25, 2023

    • gemnet_tf

      Public
      GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
      papergraph-neural-networksgnntensorflow2
      Python
      •
      Other
      •4•26•0•0•Updated Apr 26, 2023Apr 26, 2023

    • gemnet_pytorch

      Public
      GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
      paperpytorchgraph-neural-networksgnn
      Python
      •
      Other
      •30•201•1•0•Updated Apr 26, 2023Apr 26, 2023

    • synthetic_coordinates

      Public
      Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)
      paperpytorchgraph-neural-networksgnn
      Python
      •
      Other
      •5•30•0•0•Updated Apr 26, 2023Apr 26, 2023

    • ibmb

      Public
      Influence-Based Mini-Batching (IBMB), as proposed in "Influence-Based Mini-Batching for Graph Neural Networks" (LoG 2022)
      Python
      •
      Other
      •3•19•0•0•Updated Dec 21, 2022Dec 21, 2022

    • dbu-robustness

      Public
      Evaluating Robustness of Predictive Uncertainty Estimation: Are Dirichlet-based Models Reliable ? (ICML 2021)
      Python
      •0•28•0•0•Updated Nov 28, 2022Nov 28, 2022

    • cdvae

      Public
      An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
      Python
      •
      MIT License
      •113•1•0•0•Updated Apr 19, 2022Apr 19, 2022

    • pprgo_tensorflow

      Public
      PPRGo model in TensorFlow 1, as proposed in "Scaling Graph Neural Networks with Approximate PageRank" (KDD 2020)
      Python
      •
      Other
      •7•36•0•0•Updated Apr 5, 2022Apr 5, 2022

    • pprgo_pytorch

      Public
      PPRGo model in PyTorch, as proposed in "Scaling Graph Neural Networks with Approximate PageRank" (KDD 2020)
      Python
      •
      Other
      •17•126•1•0•Updated Apr 5, 2022Apr 5, 2022
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