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Tandem mass spectrum prediction for small molecules using graph transformers - Nature Machine Intelligence

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Tandem mass spectrum prediction for small molecules using graph transformers - Nature Machine Intelligence

Tandem mass spectra capture fragmentation patterns that provide key structural information about molecules. Although mass spectrometry is applied in many areas, the vast majority of small molecules lack experimental reference spectra. For over 70 years, spectrum prediction has remained a key challenge in the field. Existing deep learning methods do not leverage global structure in the molecule, potentially resulting in difficulties when generalizing to new data.

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Tandem mass spectrum prediction for small molecules using graph transformers - Nature Machine Intelligence

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Tandem mass spectrum prediction for small molecules using graph transformers - Nature Machine Intelligence

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