Deep Learning for GWP Prediction: A Framework Using PCA, Quantile Transformation, and Ensemble Modeling

TL;DR

This paper introduces a neural network-based framework utilizing molecular descriptors, PCA, and quantile transformation to accurately predict the 100-year GWP of refrigerants, aiding sustainable refrigerant design.

Contribution

It presents a novel integrated framework combining molecular descriptors, PCA, and neural networks for efficient GWP prediction of refrigerants.

Findings

RDKit-based model achieved RMSE of 481.9 and R2 of 0.918

Dimensionality reduction improved model stability and performance

Identified key molecular features influencing GWP values

Abstract

Developing environmentally sustainable refrigerants is critical for mitigating the impact of anthropogenic greenhouse gases on global warming. This study presents a predictive modeling framework to estimate the 100-year global warming potential (GWP 100) of single-component refrigerants using a fully connected neural network implemented on the Multi-Sigma platform. Molecular descriptors from RDKit, Mordred, and alvaDesc were utilized to capture various chemical features. The RDKit-based model achieved the best performance, with a Root Mean Square Error (RMSE) of 481.9 and an R2 score of 0.918, demonstrating superior predictive accuracy and generalizability. Dimensionality reduction through Principal Component Analysis (PCA) and quantile transformation were applied to address the high-dimensional and skewed nature of the dataset,enhancing model stability and performance. Factor analysis identified vital molecular features, including molecular weight, lipophilicity, and functional groups, such as nitriles and allylic oxides, as significant contributors to GWP values. These insights provide actionable guidance for designing environmentally sustainable refrigerants. Integrating RDKit descriptors with Multi-Sigma's framework, which includes PCA, quantile transformation, and neural networks, provides a scalable solution for the rapid virtual screening of low-GWP refrigerants. This approach can potentially accelerate the identification of eco-friendly alternatives, directly contributing to climate mitigation by enabling the design of next-generation refrigerants aligned with global sustainability objectives.