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Table 5 Prediction results for \(^{13}C\) shifts using increasing numbers of spectra

From: NMR shift prediction from small data quantities

  

100

250

500

1000

2500

5000

2023 model

MAE (ppm)

47.58

31.50

21.33

17.76

14.13

11.99

RMSE (ppm)

69.88

53.56

44.62

40.43

34.57

31.76

MASE

1.01

0.64

0.43

0.36

0.28

0.24

\(\sigma\) (ppm)

65.50

51.93

44.26

39.60

34.68

31.50

HOSE code

MAE (ppm)

18.84

18.64

18.02

17.14

15.99

14.98

RMSE (ppm)

31.49

32.43

32.02

31.01

29.92

28.94

 

\(\sigma\) (ppm)

30.57

32.17

31.17

30.96

29.91

28.94

MASE

0.40

0.38

0.37

0.35

0.32

0.30

  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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