FlexMS is a flexible framework for benchmarking deep learning-based mass spectrum prediction tools in metabolomics
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 models. Deep learning models appear promising for predicting molecular structure spectra, but overall assessment remains challenging as […]