Teaching Machines to Identify Molecules by Their Fragments
A mass spectrometer works like a molecular shredder: it breaks a substance into charged fragments and weighs each one. From this 'fingerprint,' chemists can tell what was in the sample. But if the molecule is new and its fragments don't match anything known, the instrument just shows a set of peaks, and what lies behind them is a mystery.
The authors of the paper proposed a workaround.