.. _architecture-nanopet:

NanoPET (deprecated)
======================

.. warning::

  This is a **deprecated model**. You should not use it for anything important, and
  support for it will be removed in future versions of metatrain. Please use the
  :ref:`PET model <architecture-pet>` instead.

.. _architecture-nanopet_installation:

Installation
------------

To install this architecture along with the ``metatrain`` package, run:

.. code-block:: bash

    pip install metatrain[nanopet]

where the square brackets indicate that you want to install the optional
dependencies required for ``nanopet``.

.. _architecture-nanopet_default_hypers:

Default Hyperparameters
-----------------------

The description of all the hyperparameters used in ``nanopet`` is provided
further down this page. However, here we provide you with a yaml file containing all
the default hyperparameters, which might be convenient as a starting point to
create your own hyperparameter files:

.. literalinclude:: ../default_hypers/nanopet-default-hypers.yaml
   :language: yaml

.. _architecture-nanopet_model_hypers:

Model hyperparameters
------------------------

The parameters that go under the ``architecture.model`` section of the config file
are the following:

.. container:: mtt-hypers-remove-classname

    ..

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.ModelHypers.cutoff

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.ModelHypers.cutoff_width

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.ModelHypers.d_pet

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.ModelHypers.num_heads

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.ModelHypers.num_attention_layers

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.ModelHypers.num_gnn_layers

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.ModelHypers.heads

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.ModelHypers.zbl

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.ModelHypers.long_range



.. _architecture-nanopet_trainer_hypers:

Trainer hyperparameters
-------------------------

The parameters that go under the ``architecture.trainer`` section of the config file
are the following:

.. container:: mtt-hypers-remove-classname

    ..

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.distributed

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.distributed_port

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.batch_size

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.num_epochs

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.learning_rate

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.scheduler_patience

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.scheduler_factor

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.log_interval

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.checkpoint_interval

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.scale_targets

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.fixed_composition_weights

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.remove_composition_contribution

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.fixed_scaling_weights

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.per_structure_targets

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.num_workers

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.log_mae

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.log_separate_blocks

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.best_model_metric

        .. autoattribute:: metatrain.deprecated.nanopet.documentation.TrainerHypers.loss



.. _architecture-nanopet_references:

References
----------

.. footbibliography::