Emília Sýkorová

Condition-Specific LC Retention Time Prediction: Feature-Selected QSRR Versus Pretrained Graph Isomorphism Network Transfer Learning

Condition-specific liquid chromatographic retention time prediction remains challenging because retention depends on both molecular structure and experimental conditions. This study compared feature-selected quantitative structure–retention relationship (FS-QSRR) models with pretrained graph isomorphism network (GIN) t...