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agedi 1.1.0 documentation
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agedi 1.1.0 documentation

Documentation

  • Overview
  • Installation
  • Concepts and model behavior
  • Usage guide
    • Command-line interface
    • Python API workflow
    • YAML-based training
    • Object-based workflow
    • PdO-on-Pd end-to-end example
  • Pitfalls and troubleshooting
  • References and citation
  • API Reference
    • agedi
      • agedi.api
        • agedi.api._display
        • agedi.api._registry
        • agedi.api.dataset
        • agedi.api.diffusion
        • agedi.api.prediction
        • agedi.api.sampling
        • agedi.api.training
      • agedi.cli
        • agedi.cli.inspect
        • agedi.cli.main
        • agedi.cli.predict
        • agedi.cli.sample
        • agedi.cli.train
        • agedi.cli.train_hydra
      • agedi.data
        • agedi.data.atoms_graph
        • agedi.data.callbacks
        • agedi.data.dataset
        • agedi.data.transforms
      • agedi.diffusion
        • agedi.diffusion.agedi
        • agedi.diffusion.diffusion
        • agedi.diffusion.distributions
          • agedi.diffusion.distributions.base
          • agedi.diffusion.distributions.categorical
          • agedi.diffusion.distributions.constant
          • agedi.diffusion.distributions.normal
          • agedi.diffusion.distributions.uniform
        • agedi.diffusion.guidance
        • agedi.diffusion.noisers
          • agedi.diffusion.noisers.base
          • agedi.diffusion.noisers.pos
          • agedi.diffusion.noisers.sde
          • agedi.diffusion.noisers.types
        • agedi.diffusion.sdes
          • agedi.diffusion.sdes.base
          • agedi.diffusion.sdes.noise_schedules
          • agedi.diffusion.sdes.ve
          • agedi.diffusion.sdes.vp
      • agedi.functional
      • agedi.models
        • agedi.models.conditionings
          • agedi.models.conditionings.base
          • agedi.models.conditionings.integer
          • agedi.models.conditionings.scalar
          • agedi.models.conditionings.time
        • agedi.models.head
        • agedi.models.regressor
        • agedi.models.schnetpack
          • agedi.models.schnetpack.heads
          • agedi.models.schnetpack.regressor_heads
          • agedi.models.schnetpack.translator
        • agedi.models.score
        • agedi.models.translator
      • agedi.utils
        • agedi.utils.offsets
        • agedi.utils.truncated_normal
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Usage guide¶

This section documents practical AGeDi workflows.

  • Command-line interface
  • Python API workflow
  • YAML-based training
  • Object-based workflow
  • PdO-on-Pd end-to-end example
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Command-line interface
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Concepts and model behavior
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