CNpred

Cetane number prediction model

Related references/Details about the GNN library we're using - Please refer to: https://github.com/NREL/nfp

Requirements:

pip install tensorflow==2.5.0
pip install nfp==0.3.0  # Must be 0.3.0 !
conda install -c conda-forge rdkit

Web-based model prediction is available at: https://cn.ml.nrel.gov

For more info, see our publication: "Physics-informed graph neural networks for predicting cetane number with systematic data quality analysis" https://doi.org/10.1016/j.proci.2022.09.059