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Page 8 of 29                                                       Liu et al. J. Mater. Inf. 2026, 6, 18





               Table 3. Summary of the main hyperparameters and their adopted values for 12 ML models
               Model                                                         Hyperparameter   Parameter value

                                                                             n_estimators     100
                                                                             learning_rate    1.0
               AdaBoost (decision tree regressor)                            max_depth        3
                                                                             min_samples_split  2
                                                                             min_samples_leaf  1
                                                                             hidden_layer_sizes  (100, 50)
               ANN                                                           alpha            0.001
                                                                             max_iter         1000
                                                                             n_estimators     100
                                                                             min_samples_split  2
               Bagging
                                                                             min_samples_leaf  1
                                                                             max_samples      1
                                                                             min_samples_split  2
                                                                             min_samples_leaf  1
               DT
                                                                             min_weight_fraction_leaf 0
                                                                             min_impurity_decrease  0
                                                                             min_samples_leaf  1
                                                                             min_weight_fraction_leaf 0
                                                                             min_impurity_decrease  0
               Extra trees                                                   ccp_alpha        0
                                                                             n_estimators     100
                                                                             max_depth        10
                                                                             min_samples_split  2
                                                                             n_estimators     100
                                                                             max_depth        3
               GBRT                                                          subsample        1
                                                                             learning_rate    0.1
                                                                             min_samples_split  2
                                                                             n_neighbors      5
               KNN                                                           leaf_size        30
                                                                             p                2
                                                                             num_leaves       31
                                                                             max_depth        -1
               LightGBM                                                      learning_rate    0.1
                                                                             n_estimators     100
                                                                             subsample        1
                                                                             max_depth        -1
                                                                             learning_rate    0.1
                                                                             n_estimators     100
               RF
                                                                             subsample        1
                                                                             min_samples_split  2
                                                                             min_samples_leaf  1
   238   239   240   241   242   243   244   245   246   247   248