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. 2024 Mar 6;9(11):13006–13016. doi: 10.1021/acsomega.3c09392

Table 2. Evaluation of the Best Regression Models Built Using the Three Different Algorithms to Predict the M/P Ratio of the Chemicalsa.

algorithm R2
 MSE
  train data (internal) test data train data (internal) test data
SVM 0.6909 0.4460 0.0984 0.1978
XGBoost 0.9323 0.4785 0.02154 0.1862
RF 0.9277 0.4901 0.0230 0.1820
a

For each regression model, we report the R2 and the MSE value for both train data and (internal) test data.