Predicting scalar coupling constants by graph angle-attention neural network
Abstract Scalar coupling constant (SCC), directly measured by nuclear magnetic resonance (NMR) spectroscopy, is a key parameter for molecular structure analysis, and widely used to predict unknown molecular structure. Restricted by the high cost of NMR experiments, it is impossible to measure the SC...
Main Authors: | , , , , , , , |
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Format: | Article |
Language: | English |
Published: |
Nature Publishing Group
2021-09-01
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Series: | Scientific Reports |
Online Access: | https://doi.org/10.1038/s41598-021-97146-1 |