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    6 repositories

    • chemprop

      Public
      Message Passing Neural Networks for Molecule Property Prediction
      machine-learningchemistryneural-networks
      machine-learningchemistryneural-networksdrug-discovery
      Python
      •
      Other
      •749•2.4k•8•6•Updated Jul 24, 2026Jul 24, 2026

    • chemprop-contrib

      Public
      Community-contributed extensions to the Chemprop machine learning package
      Jupyter Notebook
      •6•21•0•1•Updated May 12, 2026May 12, 2026

    • chemprop_benchmark_v2

      Public
      Chemprop benchmarking scripts and data for v2
      Shell
      •
      MIT License
      •0•11•0•0•Updated Mar 20, 2026Mar 20, 2026

    • chemprop_benchmark

      Public
      Chemprop benchmarking scripts and data for v1
      Shell
      •
      MIT License
      •8•34•1•0•Updated Jun 4, 2024Jun 4, 2024

    • chemprop-v1-old-branches

      Public archive
      Old branches based on old versions of Chemprop prior to v2.0.0
      Python
      •
      Other
      •0•1•0•0•Updated Apr 9, 2024Apr 9, 2024

    • chemprop-workshop-acs-fall2023

      Public
      Notebooks and datasets for ACS Fall 2023 CATL workshop
      Jupyter Notebook
      •
      MIT License
      •0•9•0•0•Updated Aug 21, 2023Aug 21, 2023
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