Open access
Sep 2026
Why choose between prediction power and mechanistic insight in QSRR modeling? A case study of artificial membrane chromatography and machine learning.
Quantitative structure-retention relationship (QSRR) modeling of immobilized artificial membrane (IAM) chromatography was performed on a chemically diverse set of 2003 analytes to determine whether mechanistically interpretable, descriptor-based models can match the predictive performance of advanced machine-learning a...
W. Nisterenko, Julia Nicman, Jiayin Deng et al.
· Analytica Chimica Acta · 0 citations