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xnn is under active development (pre-1.0): APIs may change between releases. Feedback and contributions are welcome.
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  • Getting Started
  • How-To Guides
  • Examples
  • User Guide
  • Developer Guide
  • Background Information
  • API Reference
  • GitHub
  • MolSSI

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  • Data Pipeline
  • Featurizers
  • Models
  • Configuration
  • Training
  • Deployment
  • The Command Line
  • User Guide

User Guide#

Reference information for working with xnn: the data pipeline, the models and their options, the configuration system, training, deployment, and the command line.

  • Data Pipeline
  • Featurizers
  • Models
  • Configuration
  • Training
  • Deployment
  • The Command Line

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DREIDING: verifying the xnn implementation against LAMMPS and the 1990 paper

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Data Pipeline

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Supported by the National Science Foundation under grant CHE-2136142.

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