OpenFF NAGL 0.5.2+0.g5fc48db.dirty documentation logo
  • OpenFF NAGL 0.5.2+0.g5fc48db.dirty documentation
  • openff.nagl
  • nn
  • activation
activation
openff-nagl

OpenFF NAGL 0.5.2+0.g5fc48db.dirty documentation

openff-nagl
  • Overview
  • Installation
  • Theory
  • Designing a GCN
  • Training a NAGL model
  • Examples Using OpenFF NAGL

Developer's Guide

  • Changelog
  • Dev Installation
  • Toolkit wrappers

API Reference

  • openff.nagl
    • config
    • domains
    • features
    • lookups
    • molecule
    • nn
      • activation
      • gcn
      • postprocess
      • ActivationFunction
      • ComputePartialCharges
      • ConvolutionModule
      • DGLMoleculeDatasetEntry
      • DGLMoleculeDataLoader
      • DGLMoleculeDataset
      • PoolAtomFeatures
      • PoolBondFeatures
      • ReadoutModule
      • RegularizedComputePartialCharges
      • SequentialLayers
    • toolkits
    • training
    • utils
    • GNNModel

activation

Activation functions

Classes

ActivationFunction

Activation function options
nn
ActivationFunction
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