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README.md

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-license: cc-by-4.0
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+---
+license: cc-by-4.0
+---
+# 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,
+]