Geometry-Aware Molecular Representation Learning for Approximating NORMAN-Predicted Retention Time Indices in Nontargeted Screening
Retention information provides chromatographic evidence complementary to mass spectrometric data in LC-HRMS nontargeted screening (NTS), yet many existing models rely mainly on 1D SMILES or 2D molecular graphs and make limited use of three-dimensional structure. Here, we developed ViSRTI (Vector-Interaction-Spatial R...