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@RekerLab Reker Lab @ Duke Biomedical Engineering

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    17 repositories

    • MolALKit

      Public
      Benchmark for molecular active learning.
      Python
      •
      Other
      •9•0•0•0•Updated Apr 29, 2026Apr 29, 2026

    • mgktools

      Public
      Package for marginalized graph kernel.
      Python
      •
      MIT License
      •2•1•0•0•Updated Apr 3, 2026Apr 3, 2026

    • EnsembleSiameseProdrug

      Public
      Python
      •0•0•0•0•Updated Mar 16, 2026Mar 16, 2026

    • TuNa-AI

      Public
      Python
      •0•1•0•0•Updated Feb 18, 2026Feb 18, 2026

    • ProdrugDesignPipeline

      Public
      A novel machine learning pipeline for rapid and systematic design of prodrugs with desired properties.
      Jupyter Notebook
      •0•0•0•0•Updated Dec 30, 2025Dec 30, 2025

    • HDAC3-inhibition-by-microbiome-metabolite

      Public
      Python
      •0•0•0•0•Updated Dec 8, 2025Dec 8, 2025

    • PlugAndPlay_LNP

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated May 28, 2025May 28, 2025

    • active-subsampling

      Public
      Using active learning for data curation
      Jupyter Notebook
      •3•2•0•1•Updated Feb 18, 2025Feb 18, 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 regr…
      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
      •3•7•0•0•Updated Jul 1, 2024Jul 1, 2024

    • ComputationalDrugRD

      Public
      Python
      •0•3•0•0•Updated Jun 6, 2024Jun 6, 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 …
      Python
      •
      Other
      •9•50•0•0•Updated Mar 11, 2024Mar 11, 2024

    • Transportome

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

    • YokedLearning

      Public
      :woman_teacher: :arrow_right: :woman_student: Active learning teaching other models
      Jupyter Notebook
      •0•0•0•0•Updated Dec 18, 2023Dec 18, 2023

    • graph-attribution

      Public
      Codebase for Evaluating Attribution for Graph Neural Networks.
      Jupyter Notebook
      •
      Apache License 2.0
      •14•0•0•0•Updated Sep 6, 2023Sep 6, 2023
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