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Table 7 Prediction results for \(^{19}F\) shifts using increasing numbers of spectra

From: NMR shift prediction from small data quantities

  

 100

 250

 500

  955

2023 model

MAE (ppm)

16.85

11.75

10.61

7.41

RMSE (ppm)

30.50

26.87

27.16

20.10

MASE

0.45

0.34

0.30

0.24

\(\sigma\) (ppm)

29.54

26.34

26.96

22.65

HOSE code

MAE (ppm)

11.90

9.92

9.59

7.96

RMSE (ppm)

25.48

24.93

25.66

25.77

MASE

0.41

0.31

0.28

0.25

\(\sigma\) (ppm)

25.25

24.60

25.43

25.65

  1. The dataset does not contain molecules where HOSE model fails to predict shifts
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Journal of Cheminformatics

ISSN: 1758-2946

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