Table 2 Results of one specific train test split

From: Laying the experimental foundation for corrosion inhibitor discovery through machine learning

Target

# Features

RMSE structural

RMSE structural + DFT

RMSE structural + pH

RMSE structural + DFT + pH

R2 structural

R2 structural + DFT

R2 structural + pH

R2 structural + DFT + pH

IE

10

0.24

0.23

0.18

0.18

0.17

0.19

0.49

0.51

 

5

0.22

0.24

0.2

0.19

0.27

0.13

0.42

0.43

IP

10

0.19

0.19

0.18

0.18

0.25

0.31

0.32

0.38

 

5

0.2

0.15

0.16

0.15

0.19

0.55

0.49

0.54

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