OpenFF NAGL 0.5.2+3.gd32faa6.dirty documentation logo
  • OpenFF NAGL 0.5.2+3.gd32faa6.dirty documentation
  • openff.nagl
  • training
  • metrics
metrics
openff-nagl

OpenFF NAGL 0.5.2+3.gd32faa6.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
    • toolkits
    • training
      • loss
      • metrics
      • templates
      • training
    • utils
    • GNNModel

metrics

Metrics for evaluating loss

Classes

RMSEMetric

Fields:

MSEMetric

Fields:

MAEMetric

Fields:
MultipleESPTarget
RMSEMetric
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