Design Green Chemicals by Predicting Vaporization Properties Using Explainable Graph Attention Networks

01 August 2024, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Computational predictions of vaporization properties aid the de novo design of green chemicals, including clean alternative fuels, working fluids for efficient thermal energy recovery, and polymers that are easily degradable and recyclable. Here, we developed chemically explainable graph attention networks to predict five physical properties pertinent to performance in utilizing renewable energy: heat of vaporization (HoV), critical temperature, flash point, boiling point, and liquid heat capacity. The predictive model for HoV was trained using ~150,000 data points, considering their uncertainties and temperature dependence. Next, this model was expanded to the other properties through transfer learning to overcome the limitations due to fewer data points (700-7,500). The chemical interpretability of the model was then investigated, demonstrating that the model explains molecular structural effects on vaporization properties. Finally, the developed predictive models were applied to design chemicals that have desirable properties as efficient and green working fluids, fuels, and polymers, enabling fast and accurate screening before experiments.

Keywords

Green Chemicals
Vaporization Properties
Graph Neural Networks
Machine Learning
Graph Attention Networks

Supplementary materials

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Supporting Information for Design Green Chemicals by Predicting Vaporization Properties Using Explainable Graph Attention Networks
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Supporting Information for Design Green Chemicals by Predicting Vaporization Properties Using Explainable Graph Attention Networks. Additional data regarding the predictive models for vaporization properties.
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