Charting the small-molecule universe from mass spectra with neuro-symbolic AI
Utku Umur Acikalin, Dieqiao Feng, Aaron Ferber, Gonçalo J. Gouveia, Tyler J. Schwertfeger, Di Chen, Delia Qu, Marissa A. Fontaine, Yingheng Wang, Richard A. Bernstein, Haofan Wang, Tae-Hyung Won, Christopher N. Parkhurst, Bart Selman, David Artis, , Carla P. Gomes
AIMe uses neuro-symbolic AI to predict and annotate small-molecule spectra, expanding the searchable chemical space by three orders of magnitude.
bioRxiv · Aug 6, 2026 · PreprintBiochemistry