GNNPCSAFT Project.
Project description
GNNPCSAFT Project
The project focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT.
Currently, the model takes into account the hard-chain, dispersive, and associative terms of PC-SAFT. Future work on polar and ionic terms is being studied.
Code is being developed mainly in Pytorch (PyG).
You can find a model deployed in a Desktop App at SourceForge.
A CLI to use a model can be found at GNNPCSAFT CLI and installed with pipx:
pipx install gnnepcsaftcli
Model checkpoints can be found at Hugging Face.
Use cases of this package are demonstrated in Jupyter Notebooks:
compare.ipynb(Open in Colab): comparison of the performance of trained modelstraining.ipynb(Open in Colab): notebook for model trainingtuning.ipynb(Open in Colab): notebook for hyperparameter tuning
Work in progress.
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