diff --git a/docs/source/pysipfenn.modelsSIPFENN.rst b/docs/source/pysipfenn.modelsSIPFENN.rst index 6042970..6086a00 100644 --- a/docs/source/pysipfenn.modelsSIPFENN.rst +++ b/docs/source/pysipfenn.modelsSIPFENN.rst @@ -1,7 +1,64 @@ pySIPFENN Models ================ -Module contents +All default models for pySIPFENN are stored in the below Zenodo repository, which will be versioned with each release of +new models: + +.. |Zenodo DOI| image:: https://zenodo.org/badge/DOI/10.5281/zenodo.7373089.svg? + :target: https://doi.org/10.5281/zenodo.7373089 + :alt: Zenodo DOI + +The model access is governed by the `models.json` file in the `pysipfenn/modelsSIPFENN` directory. For each model, the +file needs to contain: + +* parent dictionary key matching the name of the model file (e.g. `SIPFENN_Krajewski2020_NN20`) +* `name` filed: string of the full name of the model displayed to the user. It can be anything. +* `descriptor` field: string of which descriptor / feature vector is taken as input to the model. +* `URL_ONNX` field: string of the URL to the ONNX model file. + +additionally, the `models.json` file can contain the following optional fields: + +* `URLjson` and `URLparams` fields: strings of the URL to the JSON and params files of an MxNet model. They are provided + for legacy convenience and will be removed in some future release. + +.. note:: In near future, the `models.json` file will also include model metadata such as: model version, + training data information, model training hyperparameters, and key information about the model predictions + including property/properties predicted, units, and range of applicability. + +As of pySIPFENN v0.13.0, the `models.json` file contains the following models: + +.. code-block:: JSON + + { + "SIPFENN_Krajewski2020_NN9": { + "name": "SIPFENN_Krajewski2020 Standard Materials Model", + "URLjson": "https://zenodo.org/record/4279640/files/SIPFENN_Krajewski2020_NN9.json", + "URLparams": "https://zenodo.org/record/4279640/files/SIPFENN_Krajewski2020_NN9.params", + "URL_ONNX": "https://zenodo.org/record/7373089/files/SIPFENN_Krajewski2020_NN9.onnx", + "descriptor": "Ward2017" + }, + "SIPFENN_Krajewski2020_NN20": { + "name": "SIPFENN_Krajewski2020 Novel Materials Model", + "URLjson": "https://zenodo.org/record/4279640/files/SIPFENN_Krajewski2020_NN20.json", + "URLparams": "https://zenodo.org/record/4279640/files/SIPFENN_Krajewski2020_NN20.params", + "URL_ONNX": "https://zenodo.org/record/7373089/files/SIPFENN_Krajewski2020_NN20.onnx", + "descriptor": "Ward2017" + }, + "SIPFENN_Krajewski2020_NN24": { + "name": "SIPFENN_Krajewski2020 Light Model", + "URLjson": "https://zenodo.org/record/4279640/files/SIPFENN_Krajewski2020_NN24.json", + "URLparams": "https://zenodo.org/record/4279640/files/SIPFENN_Krajewski2020_NN24.params", + "URL_ONNX": "https://zenodo.org/record/7373089/files/SIPFENN_Krajewski2020_NN24.onnx", + "descriptor": "Ward2017" + }, + "SIPFENN_Krajewski2022_NN30": { + "name": "SIPFENN_Krajewski2022 KS2022 Novel Materials Model", + "URL_ONNX": "https://zenodo.org/record/7373089/files/SIPFENN_Krajewski2022_NN30.onnx", + "descriptor": "KS2022" + } + } + +Module Contents --------------- .. automodule:: pysipfenn.modelsSIPFENN