Fig. illustrates the coefficient of determination (R 2 ) of NHOC produced by three algorithms, SVM, RF, and KNN, all of which are close to 1.0, indicating a high level of agreement between predicted and observed values. In terms of RMSE values for 20% random test data (green in Fig. ), SVM performs the best NHOC value of 47.237 kJ/mol, followed by RF with the NHOC value of 97.493 kJ/mol, and KNN with 134.753 kJ/mol. Similarly, the MAE values (orange in Fig. ) are the smallest for SVM at 27.821 kJ/mol again, while RF and KNN have higher MAE values of 54.058 kJ/mol and 70.472 kJ/mol, respectively. These trends are consistent in Fig. as well. Overall, the SVM algorithm demonstrates superior performance compared to RF and KNN, making it the preferred choice for further calculations. The SVM algorithm is known for its computational efficiency and robust predictive capabilities, particularly when dealing with limited data availability .