Metadata-Version: 2.4
Name: gnnepcsaft
Version: 0.3.1
Summary: GNNPCSAFT Project.
License: GNU
License-File: LICENSE
Author: Wildson Lima
Requires-Python: >=3.10
Classifier: License :: Other/Proprietary License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.14
Requires-Dist: feos (>=0.8.0,<0.9.0)
Requires-Dist: numpy (>=2.2.4,<3.0.0)
Requires-Dist: rdkit (>=2024.9.6,<2025.0.0)
Requires-Dist: si-units (>=0.11.0,<0.12.0)
Description-Content-Type: text/markdown

# GNNPCSAFT Project

[![DOI](https://zenodo.org/badge/609414994.svg)](https://doi.org/10.5281/zenodo.17371237)

The project focuses on using Graph Neural Networks ([GNN](https://en.wikipedia.org/wiki/Graph_neural_network)) to estimate the pure-component parameters of the Equation of State [PC-SAFT](https://en.wikipedia.org/wiki/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.

Use cases of this package are demonstrated in Jupyter Notebooks:

- `compare.ipynb` ([Open in Colab](https://colab.research.google.com/github/wildsonbbl/gnnepcsaft/blob/main/compare.ipynb)): comparison of the performance of trained models
- `training.ipynb` ([Open in Colab](https://colab.research.google.com/github/wildsonbbl/gnnepcsaft/blob/main/training.ipynb)): notebook for model training
- `tuning.ipynb` ([Open in Colab](https://colab.research.google.com/github/wildsonbbl/gnnepcsaft/blob/main/tuning.ipynb)): notebook for hyperparameter tuning

Model checkpoints can be found at [Hugging Face](https://huggingface.co/wildsonbbl/gnnepcsaft).

Implementations with GNNPCSAFT:

- [GNNPCSAFT CLI](https://github.com/wildsonbbl/gnnepcsaftcli)
- [GNNPCSAFT APP](https://github.com/wildsonbbl/gnnpcsaftapp)
- [GNNPCSAFT MCP](https://github.com/wildsonbbl/gnnepcsaft_mcp_server)
- [GNNPCSAFT Webapp](https://github.com/wildsonbbl/gnnepcsaftwebapp)
- [GNNPCSAFT Chat](https://github.com/wildsonbbl/gnnpcsaftchat)

