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ViscNet, a model to predict viscosity

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!!! This is an archived repository. If you are interested in using ViscNet, please use the version provided in the GlassPy module !!!

ViscNet is a machine learning model that can predict the temperature-dependency of viscosity of oxide liquids and the fragility index and the glass transition temperature.

How to use

Python 3.6-3.9 is required to run the code. The recommended procedure is to create a new virtual environment and install the necessary modules by running

pip install -r requirements.txt

Brief description of the script files

  • models.py: class to build the models and function to train them.
  • data.py: reads the data and splits it.
  • train.py: train ViscNet, ViscNet-Huber, and ViscNet-VFT models.
  • cross-validation.py: computes the cross-validation metrics.
  • metrics.py: compute the metrics of the ViscNet, ViscNet-Huber, and ViscNet-VFT models.
  • plots.py: generate the plots to check the performance of the models.

Issues and how to contribute

If you find bugs or have questions, please open an issue. PRs are most welcome.

How to cite

Cassar, D.R. (2021). ViscNet: Neural network for predicting the fragility index and the temperature-dependency of viscosity. Acta Materialia 206, 116602.

Database licenses

Portions of the data from these databases are used and available in this repository:

  • SciGlass Copyright (c) 2019 EPAM Systems
  • matminer Copyright (c) 2015, The Regents of the University of California
  • mendeleev Copyright (c) 2015 Lukasz Mentel

ViscNet license

GPL

ViscNet, a machine learning model to predict viscosity. Copyright (C) 2020-2023 Daniel Roberto Cassar

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.