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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, |
| ] |
