Designing green chemicals by predicting vaporization properties using explainable graph attention networks

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

doi:10.1039/D4GC01994F

Title: Designing green chemicals by predicting vaporization properties using explainable graph attention networks

Journal Article · 30 September 2024 · Green Chemistry

DOI: https://doi.org/10.1039/D4GC01994F · OSTI ID:2440103

^[1]; Cho, Jaeyoung ^[2];

^[3]; Meyer, Lydia E. ^[4]; Fioroni, Gina M. ^[4]; Stubbs, Christopher D. ^[5];

^[5];

^[4];

^[6]

Department of Chemistry, Colorado State University, Fort Collins, CO 80523, USA, Department of Chemistry, Pukyong National University, Busan 48513, Republic of Korea
National Renewable Energy Laboratory, 15013 Denver W Pkwy, Golden, CO 80401, USA, Department of Aerospace and Mechanical Engineering, The University of Texas at El Paso, El Paso, TX 79968, USA
Department of Chemistry, Colorado State University, Fort Collins, CO 80523, USA, Department of Chemical and Biomolecular Engineering, Yonsei University, Seoul 03722, Republic of Korea
National Renewable Energy Laboratory, 15013 Denver W Pkwy, Golden, CO 80401, USA
Department of Chemistry, Colorado State University, Fort Collins, CO 80523, USA
Department of Chemistry, Colorado State University, Fort Collins, CO 80523, USA, National Renewable Energy Laboratory, 15013 Denver W Pkwy, Golden, CO 80401, USA

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.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 2440103

Journal Information:: Green Chemistry, Journal Name: Green Chemistry Journal Issue: 19 Vol. 26; ISSN GRCHFJ; ISSN 1463-9262

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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