Fig. 5: Performance assessment.
From: Predicting corrosion inhibition efficiencies of small organic molecules using data-driven techniques
The correlation between the predicted values and the measured values from experiments (IEs in %) is displayed for (a) SVR model and (b) KRR model. The blue points represent the full initial dataset (58 compounds, the names and IEs were listed in the Supplementary Table 2). The orange points depict the blind test compounds. Please note that 1-Acetylpiperazine (1) and 1-Amino-4-methylpiperazine (2) were excluded from the plot. Although their estimates were qualitatively correct (1: IEpred,SVR = -172%, IEpred,KRR = −108%, IE\({}_{\exp }\) = −563%; 2: IEpred,SVR = −195%, IEpred,KRR = −109%, IE\({}_{\exp }=\) −517%), their measured values were far outside the models domain. The corresponding structures of the plotted blind test compounds are shown at the bottom of the figure. Red and blue dashed circles or ellipses mark the over- and underestimated compounds, respectively.
