FRIGID Scales Molecular Structure Elucidation With Masked Diffusion
MIT postdoc Runzhong Wang argues that de novo molecular structure elucidation from tandem mass spectrometry is constrained less by instruments than by computation: researchers can produce high-quality spectra, but often cannot infer the molecules behind them. His talk presents DiffMS and FRIGID, two diffusion-based inverse models that decompose the task into spectrum-to-fingerprint prediction and scalable fingerprint-to-structure generation. Wang’s central claim is that scaling helps most where chemical structure data are abundant, while forward fragmentation models can guide inference by identifying parts of a generated molecule that do not match the observed spectrum.
Microsoft Research·Jun 4, 2026·12 min read
