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Oct 2026

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...

Hui Wang, Shi-Fa Zhong, Bin Dong et al. · 0 citations

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