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MassGenie: A Transformer-Based Deep Learning Method for Identifying Small Molecules from Their Mass Spectra
The ‘inverse problem’ of mass spectrometric molecular identification (‘given a mass spectrum, calculate/predict the 2D structure of the molecule whence it came’) is largely unsolved, and is especially acute in metabolomics where many small molecules remain unidentified. This is largely because the n...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8699281/ https://www.ncbi.nlm.nih.gov/pubmed/34944436 http://dx.doi.org/10.3390/biom11121793 |