.. AIdsorb documentation master file, created by
   sphinx-quickstart on Thu May 30 15:33:12 2024.
   You can adapt this file completely to your liking, but it should at least
   contain the root `toctree` directive.

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..             .. button-link:: https://github.com/adosar/aidsorb
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..                   :octicon:`mark-github` Source code
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..             .. button-ref:: installation
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..                   🚀 Get started
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..             .. button-link:: https://pypi.org/project/aidsorb/
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..                   📦 PyPI package
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..             .. button-link:: https://www.nature.com/articles/s41598-024-76319-8
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..                   :octicon:`telescope` **AIdsorb** paper


About
=====

|aidsorb| is a Python package for **deep learning on porous materials**.

It is designed to automate the repetitive tasks common to deep learning
workflows, **allowing researchers to focus on developing and testing new ideas
instead of writing boilerplate code**.

Deep and machine learning projects often repeat the same workflow: generating
inputs, preparing datasets, configuring models, and launching training
runs. Managing these workflows consistently can quickly become cumbersome.

.. image:: images/hello.gif
   :width: 75%
   :align: center

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|aidsorb| provides a **unified, configuration-driven interface** to:

* 🛠️ Generate input representations of materials.
* 🗂️ Prepare and manage datasets.
* 🤖 Train and fine-tune models with minimal boilerplate.
* 🔬 Build reproducible and repeatable deep learning workflows.

TODO
----

.. grid:: 2
   :gutter: 3
   :class-container: sd-align-major-center

   .. grid-item-card:: 1️⃣ Extend the :doc:`cli`
      :text-align: center

      Enable users to predict from the command line.

   .. grid-item-card:: 2️⃣ Add pretrained models
      :text-align: center

      Enable users to fine-tune models trained on large data.

   .. grid-item-card:: 3️⃣ Support more architectures
      :text-align: center

      Provide clean and fast implementations!

   .. grid-item-card:: 4️⃣ Extend featurization
      :text-align: center

      Add more featurization options. These should be fast!

Contributing
------------

We welcome contributions from the community! Please read our |contributing-guide| before submitting PRs or opening issues.

Citing
------

.. tab-set::

    .. tab-item:: Software

       Please refer to the `citation file <https://github.com/adosar/aidsorb/blob/master/CITATION.cff>`_
       or click the citation button on |github|.

    .. tab-item:: Paper

        .. code-block:: bibtex

            @article{Sarikas2024,
              title = {Gas adsorption meets geometric deep learning: points, set and match},
              volume = {14},
              ISSN = {2045-2322},
              url = {http://dx.doi.org/10.1038/s41598-024-76319-8},
              DOI = {10.1038/s41598-024-76319-8},
              number = {1},
              journal = {Scientific Reports},
              publisher = {Springer Science and Business Media LLC},
              author = {Sarikas,  Antonios P. and Gkagkas,  Konstantinos and Froudakis,  George E.},
              year = {2024},
              month = nov
            }


License
-------

|aidsorb| is released under the |license|.

.. toctree::
   :maxdepth: 1
   :caption: User Guide

   installation
   getting_started
   auto_examples/index

.. toctree::
   :maxdepth: 1
   :caption: Reference

   api
   cli
   changelog


Indices and tables
------------------

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`