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license: cc-by-4.0
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# MolPool GNN Models - CN and YSI Prediction

## Model Description
These are Graph Neural Network (GNN) models for predicting Cetane Number (CN) 
and Yield Sooting Index (YSI) of fuel molecules, originally developed as part 
of the MolPool software package.

## Original Source
These model weights are taken from **MolPool**, an open-source software package 
for molecular property prediction.

- **Original Repository:** [https://gitlab.kuleuven.be/creas/vermeiregroup/molpool-for-fuels-properties]
- **Paper/Reference:** [https://doi.org/10.1016/j.fuel.2024.133218]
- **Original Authors:** [Roel J. Leenhouts,Tara Larsson,Sebastian Verhelst b, Florence H. Vermeire]

## License
These weights are redistributed under the original 
[Creative Commons Attribution 4.0 International (CC-BY 4.0)](https://creativecommons.org/licenses/by/4.0/) 
license, as permitted by the original authors.

## Usage in This Project
These models are used as part of a mixture property prediction tool developed 
as a capstone project. They are loaded via the HuggingFace Hub into a Gradio 
Space for predicting fuel mixture properties.

## Citation
If you use these models, please cite the original MolPool work:
[Roel J. Leenhouts, Tara Larsson, Sebastian Verhelst, Florence H. Vermeire,
Property prediction of fuel mixtures using pooled graph neural networks,
Fuel,
Volume 381, Part B,
2025,
133218,
ISSN 0016-2361,
]