arXiv AI By Bongseok Kim, Suman Chakraborty, Gary Huang, Mehek Mathur, Guang Lin, Li Qiao

Symbolic Machine Learning for Vapor-Liquid Equilibrium Prediction in Cx-N2 Binary Mixtures

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arXiv:2608. 11255v1 Announce Type: new Abstract: Accurate prediction of vapor--liquid equilibrium (VLE) for hydrocarbon-nitrogen mixtures remains challenging for cubic equations of state, particularly across broad ranges of composition and hydrocarbon chain length.

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arXiv Machine Learning
Jul 1

ElemeNet: Multiscale Molecular Machine Learning with Uncertainty Quantification Across the Periodic Table

arXiv:2606. 30961v1 Announce Type: cross Abstract: Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species.

By Jacob W. Toney, Samir Darouich, Yiran Wang, Aaron G. Garrison, Johannes K\"astner, Heather J. Kulik