The accurate prediction of molecular spectra is essential for substance discovery and structure identification, but conventional quantum chemistry methods are computationally expensive. Now, DetaNet achieves the accuracy of quantum chemistry while improving the efficiency of prediction of organic molecular spectra.
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Tetsassi Feugmo, C.G. Accurately predicting molecular spectra with deep learning. Nat Comput Sci 3, 918–919 (2023). https://doi.org/10.1038/s43588-023-00553-9
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DOI: https://doi.org/10.1038/s43588-023-00553-9
