An ensemble neural network using PCA and quantile transformation predicts GWP100 for 207 refrigerants from molecular descriptors, with the RDKit model reaching RMSE 481.9 and R2 0.918.
Searching for Sustainable Refrigerants by Bridging Molecular Modeling with Machine Learning,
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Deep Learning for GWP Prediction: A Framework Using PCA, Quantile Transformation, and Ensemble Modeling
An ensemble neural network using PCA and quantile transformation predicts GWP100 for 207 refrigerants from molecular descriptors, with the RDKit model reaching RMSE 481.9 and R2 0.918.