Learning interpretable structural similarity from tandem mass spectra for small molecule analog discovery
Juan Sebastian Piedrahita Giraldo, Katyeny Manuela da Silva, Mohammad Reza Zare Shahneh, M Y Wang, Kris Laukens, Thomas De Vijlder, Wout Bittremieux
This paper introduces SIMBA, a transformer-based model that learns interpretable structural similarity from tandem mass spectra to improve small molecule analog discovery.
bioRxiv · Jun 23, 2026 · PreprintBioinformatics