GraPE-Chem

Demonstrations

  • General Demo
  • Advanced Demo

API Reference

  • Code
    • Datasets
    • Graph Neural Networks
    • Analysis functions
    • Data splitting
    • Utils
    • Plots
GraPE-Chem
  • Code
  • View page source

Code

The following includes the implemented functions and classes, for a small guide please refer to the Demonstrations.

  • Datasets
    • Bradley Double Plus
    • LogP
    • QM9
    • FreeSolv
  • Graph Neural Networks
    • Weave
    • MPNN
    • D-MPNN
    • MEGNet
    • AFP
    • Output Model
  • Analysis functions
  • Data splitting
  • Utils
    • Graph Dataset Classes
    • Model Utils
    • Featurizers
      • Feature Functions
    • Splitting utils and Subset structures
  • Plots
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