In this study, the magnetocaloric effect and transition temperature of bulk metallic glass, an amorphous material, were predicted through machine learning based on the composition features. From the Python module ‘Matminer’, 174 compositional features were obtained, and prediction performance was compared while reducing the composition features to prevent overfitting. After optimization using RandomForest, an ensemble model, changes in prediction performance were analyzed according to the number of compositional features. The R2 score was used as a performance metric in the regression prediction, and the best prediction performance was found using only 90 features predicting transition temperature, and 20 features predicting magnetocaloric effects. The most important feature when predicting magnetocaloric effects was the ‘Fe’ compositional ratio. The feature importance method provided by ‘scikit-learn’ was applied to sort compositional features. The feature importance method was found to be appropriate by comparing the prediction performance of the Fe-contained dataset with the full dataset.

In this study, based on the saturation magnetic flux density experimental values (Bs) of 622 Fe-based bulk metallic glasses (BMGs), regression models were applied to predict Bs using artificial neural networks (ANN), and prediction performance was evaluated. Model performance evaluation was investigated by using the F1 score together with the coefficient of determination (R2 score), which is mainly used in regression models. The coefficient of determination can be used as a performance indicator, since it shows the predicted results of the saturation magnetic flux density of full material datasets in a balanced way. However, the BMG alloy contains iron and requires a high saturation magnetic flux density to have excellent applicability as a soft magnetic material, and in this study F1 score was used as a performance indicator to better predict Bs above the threshold value of Bs (1.4 T). After obtaining two ANN models optimized for the R2 and F1 score conditions, respectively, their prediction performance was compared for the test data. As a case study to evaluate the prediction performance, new Fe-based BMG datasets that were not included in the training and test datasets were predicted using the two ANN models. The results showed that the model with an excellent F1 score achieved a more accurate prediction for a material with a high saturation magnetic flux density.