pySIPFENN Models

All default models for pySIPFENN are stored in the below Zenodo repository, which will be versioned with each release of new models:

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 v0.15.0, the models.json file contains the following models:

{
  "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