A diffusion language model over fragment strings, refined by an ICEBERG forward spectral simulator, achieves state-of-the-art de novo molecular identification from tandem mass spectra.
Fingerprint conditioning.We condition on a 4096-bit radius-2 Morgan fingerprint
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FRIGID: Scaling Diffusion-Based Molecular Generation from Mass Spectra at Training and Inference Time
A diffusion language model over fragment strings, refined by an ICEBERG forward spectral simulator, achieves state-of-the-art de novo molecular identification from tandem mass spectra.