Accurately predicting molecular spectra with deep learning

被引：0

作者：

Feugmo, Conrard GiresseTetsassi ^{[1
]}

机构：

[1] Univ Waterloo, Dept Chem, Waterloo, ON, Canada

来源：

NATURE COMPUTATIONAL SCIENCE | 2023年 / 3卷 / 11期

关键词：

D O I：

10.1038/s43588-023-00553-9

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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.

引用

页码：918 / 919

页数：2

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