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Enhancing predictive models for solubility in multicomponent solvent systems using semi-supervised graph neural networks

https://doi.org/10.1039/d5dd00015g

Jung, Hojin; Stubbs, Christopher D; Kumar, Sabari; Pérez-Soto, Raúl; Song, Su-min; Kim, Yeonjoon; Kim, Seonah (June 2025, Digital Discovery)

Using a MixSolDB, a curated solubility dataset for multicomponent solvent systems, a GNN-based framework with semi-supervised distillation from COSMO-RS data improved prediction accuracy and broadened applicability.
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Free, publicly-accessible full text available June 11, 2026
Experimental and numerical study of the decomposition, product spectrum, and sooting properties of adamantane fuels

https://doi.org/10.1016/j.fuel.2024.132886

Jeong, Ga-Un; Xiang, Zhanhong; Kumar, Sabari; Hansen, Collin; van_Duin, Adri CT; Kim, Seonah; McEnally, Charles S; Pfefferle, Lisa D; Xuan, Yuan (December 2024, Fuel)

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Designing solvent systems using self-evolving solubility databases and graph neural networks

https://doi.org/10.1039/D3SC03468B

Kim, Yeonjoon; Jung, Hojin; Kumar, Sabari; Paton, Robert S; Kim, Seonah (January 2024, Chemical Science)
Copsey, May; Apps, Samantha; Moore, James; Cotton, Carri; Huang, Tinge; Johnston, Esther; Orchar, Sophie; Thompson, Richard; Welch, Amy; Gough, Roger (Ed.)
Our self-evolving graph neural networks for predicting solubilities reconciled different magnitudes of errors and uncertainties of experimental and computational databases, maximizing the database size and the model’s prediction accuracy.
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Sooting tendencies: Combustion science for designing sustainable fuels with improved properties

https://doi.org/10.1016/j.proci.2024.105750

Pfefferle, Lisa D; Kim, Seonah; Kumar, Sabari; McEnally, Charles S; Pérez-Soto, Raúl; Xiang, Zhanhong; Xuan, Yuan (January 2024, Proceedings of the Combustion Institute)

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Sooting tendency of substituted aromatic oxygenates: The role of functional groups and positional isomerism in vanillin isomers

https://doi.org/10.1016/j.proci.2024.105669

Jung, Hojin; Cho, Jaeyoung; Kim, Yeonjoon; Xiang, Zhanhong; Kumar, Sabari; Barnard, Piper; McEnally, Charles S; Pfefferle, Lisa D; Kim, Seonah (January 2024, Proceedings of the Combustion Institute)

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