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Table 2 Summary statistics for the models discussed in the text

From: Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction

 

WAAC/PLS

WAAC/SVM

SVM

kNN

Random Forest

Training set

     

RMSE (°C)

44.4

30.7

36.2

47.6

17.8 (44.7)*

R2

0.52

0.77

0.68

0.44

0.92 (0.51)*

bias (°C)

0.0

-1.6

-2.3

-3.4

0.0

Test set

     

RMSE (°C)

46.6

45.1

43.9

48.3

44.5

R2

0.51

0.54

0.56

0.47

0.55

bias (°C)

-0.7

-2.1

-2.3

-4.1

-0.4

mean (°C)

166.5

165.2

165.0

163.2

167.0

standard deviation (°C)

47.1

51.6

49.3

49.5

41.0

Line of best fit through test set residuals

     

Slope

-0.49

-0.43

-0.44

-0.49

-0.53

  1. * Out-of-bag estimates for RMSE and R2 are shown in parenthesis.