FlexMS is a flexible framework for benchmarking deep learning-based mass spectrum prediction tools in metabolomics

arXiv:2602.22822v2 Announce Type: replace Abstract: The identification and property prediction of chemical molecules is of central importance in the advancement of drug discovery and material science, where the tandem mass spectrometry technology gives valuable fragmentation cues in the form of mass-to-charge ratio peaks. However, the lack of experimental spectra hinders the attachment of each molecular identification, and thus urges the establishment of prediction approaches for computational m