Machine learning predictions of high-Curie-temperature materials
Joshua F. Belot, Valentin Taufour, Stefano Sanvito, Gus L. W. Hart
Abstract
Technologies that function at room temperature often require magnets with a high Curie temperature, TC, and can be improved with better materials. Discovering magnetic materials with a substantial TC is challenging because of the large number of candidates and the cost of fabricating and testing them. Using the two largest known datasets of experimental Curie temperatures, we develop machine-learning models to make rapid TC predictions solely based on the chemical composition of a material. We train a random-forest model and a k-NN one and predict on an initial dataset of over 2500 materials and then validate the model on a new dataset containing over 3000 entries. The accuracy is compared for multiple compounds' representations (“descriptors”) and regression approaches. A random-forest model provides the most accurate predictions and is not improved by dimensionality reduction or by using more complex descriptors based on atomic properties. A random-forest model trained on a combination of both datasets shows that cobalt-rich and iron-rich materials have the highest Curie temperatures for all binary and ternary compounds. An analysis of the model reveals systematic error that causes the model to over-predict low-TC materials and under-predict high-TC materials. For exhaustive searches to find new high-TC materials, analysis of the learning rate suggests either that much more data is needed or that more efficient descriptors are necessary.