most citedPredicting Kovats Retention Indices Using Graph Neural Networks

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physics.chem-ph2026

Monomeric machine learning potential for general covalent molecules: linear alkanes as an example

Xinze Li, Ruitao Ma, Chen Qu +2

Machine-learning potentials (MLPs) have become important tools for modern molecular simulations. However, developing models that simultaneously achieve high accuracy and high compu…

physics.chem-ph2020★ 2 cited

Predicting Kovats Retention Indices Using Graph Neural Networks

Chen Qu, Barry I. Schneider, Anthony J. Kearsley +2

The \kovats retention index is a dimensionless quantity that characterizes the rate at which a compound is processed through a gas chromatography column. This quantity is independe…