FRIGID scales a diffusion-based model for de novo molecular structure generation from mass spectra, reaching over 18% top-1 accuracy on MassSpecGym and tripling prior bests on NPLIB1 via large unlabeled training and inference-time fragmentation refinement with log-linear compute scaling.
The full results of this analysis are shown in Table 11, where we find more than 10% of both the NPLIB1 and MassSpecGym test sets overlap with the training set
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FRIGID: Scaling Diffusion-Based Molecular Generation from Mass Spectra at Training and Inference Time
FRIGID scales a diffusion-based model for de novo molecular structure generation from mass spectra, reaching over 18% top-1 accuracy on MassSpecGym and tripling prior bests on NPLIB1 via large unlabeled training and inference-time fragmentation refinement with log-linear compute scaling.