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@RekerLab Reker Lab @ Duke Biomedical Engineering

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    12 repositories

    • MolALKit

      Public
      Benchmark for molecular active learning.
      Jupyter Notebook
      •
      Other
      •3•0•0•1•Updated Jan 9, 2025Jan 9, 2025

    • CoAggregators

      Public
      Python
      •9•0•0•0•Updated Nov 5, 2024Nov 5, 2024

    • ActiveDelta

      Public
      ActiveDelta applies our pairwise deep learning approach to predict property differences to molecular active learning tasks.
      Python
      •0•8•0•0•Updated Aug 27, 2024Aug 27, 2024

    • DeltaClassifier

      Public
      DeltaClassifier is a machine learning method to directly train upon and learn molecular changes to classify molecular improvements in potency using inexact regression data.
      Python
      •0•4•0•0•Updated Aug 27, 2024Aug 27, 2024

    • NanoAnalysis

      Public
      NanoAnalysis is a large scale, ML-driven analysis of inorganic nanoparticles in pre-clinical cancer research
      HTML
      •2•4•0•0•Updated Jul 1, 2024Jul 1, 2024

    • ComputationalDrugRD

      Public
      Python
      •0•3•0•0•Updated Jun 6, 2024Jun 6, 2024

    • mgktools

      Public
      Package for marginalized graph kernel.
      Python
      •
      MIT License
      •2•1•0•0•Updated Jun 4, 2024Jun 4, 2024

    • DeepDelta

      Public
      DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict property differences between two molecules.
      Python
      •
      Other
      •7•45•0•0•Updated Mar 11, 2024Mar 11, 2024

    • Transportome

      Public
      Python
      •2•3•0•0•Updated Feb 21, 2024Feb 21, 2024

    • YokedLearning

      Public
      👩‍🏫 ➡️ 👩‍🎓 Active learning teaching other models
      Jupyter Notebook
      •0•0•0•0•Updated Dec 18, 2023Dec 18, 2023

    • active-subsampling

      Public
      Using active learning for data curation
      Jupyter Notebook
      •2•2•0•1•Updated Nov 28, 2023Nov 28, 2023

    • graph-attribution

      Public
      Codebase for Evaluating Attribution for Graph Neural Networks.
      Jupyter Notebook
      •
      Apache License 2.0
      •16•0•0•0•Updated Sep 6, 2023Sep 6, 2023