CNpred-blends

Expansion of the GNN for CN of pure compounds (https://github.com/BioE-KimLab/CNpred) to surrogate fuel mixtures

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

For more info, see our publication: TBA

Name		Name	Last commit message	Last commit date
Latest commit History 3 Commits
__pycache__		__pycache__
model_files		model_files
220629_dupl_kept.csv		220629_dupl_kept.csv
220629_dupl_rmvd.csv		220629_dupl_rmvd.csv
CCO_CCOCC.csv		CCO_CCOCC.csv
DB_curation.ipynb		DB_curation.ipynb
Fig4_etoh_CCOCC_demo.ipynb		Fig4_etoh_CCOCC_demo.ipynb
Fig5_linear_regression.ipynb		Fig5_linear_regression.ipynb
Figs5+6_W_matrix_regression.ipynb		Figs5+6_W_matrix_regression.ipynb
README.md		README.md
cco_ccocc_test.csv		cco_ccocc_test.csv
cn_model.py		cn_model.py
data_220913.csv		data_220913.csv
data_for_kfold_221003.csv		data_for_kfold_221003.csv
gnn.py		gnn.py
main.py		main.py

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