Deep kernel learning improves molecular fingerprint prediction from tandem mass spectra
MOTIVATION: Untargeted metabolomics experiments rely on spectral libraries for structure annotation, but these libraries are vastly incomplete; in silico methods search in structure databases, allowing us to overcome this limitation. The best-performing in silico methods use machine learning to pred...
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| Format: | Article |
| Language: | English |
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NLM (Medline)
2022
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| Online Access: | View Fulltext in Publisher |