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

Section Navigation

  • Download an Upstream Dataset
  • Load a Pre-trained Model
  • Train a Model
  • Fine-tune a Pretrained Model
  • Weight Energy and Force Labels
  • Benchmark Several Models
  • Reuse Upstream Configs
  • Run Molecular Dynamics with ASE
  • Export to LAMMPS and TorchScript
  • Run Models on Fused GPU Kernels
  • Working with Force-field Files
  • Transplant Weights from Upstream Codes
  • Run the Example Notebooks
  • How-To Guides

How-To Guides#

This page walks you through the How-To Guides: A collection of recipes, each focusing on a specific task. We assume that you have the xnn installed on your machine as explained in Installation guide.

  • Download an Upstream Dataset
  • Load a Pre-trained Model
  • Train a Model
  • Fine-tune a Pretrained Model
  • Weight Energy and Force Labels
  • Benchmark Several Models
  • Reuse Upstream Configs
  • Run Molecular Dynamics with ASE
  • Export to LAMMPS and TorchScript
  • Run Models on Fused GPU Kernels
  • Working with Force-field Files
  • Transplant Weights from Upstream Codes
  • Run the Example Notebooks

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Your First Training Run

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Download an Upstream Dataset

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

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