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

Yeonjoon Kim,Jaeyoung Cho, Hojin Jung, Lydia E Meyer, Gina Fioroni, Christopher D Stubbs,Keunhong Jeong,Robert L. McCormick,Peter C St. John, Seonah Kim

Green Chemistry（2024）

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摘要

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...

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