1. Identification of advanced spin-driven thermoelectric materials via interpretable machine learning
- Author
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Ryohto Sawada, Omori Yasutomo, Akihiro Kirihara, Shinichi Yorozu, Valentin Stanev, Ichiro Takeuchi, Yuma Iwasaki, Masahiko Ishida, Hiroko Someya, and Eiji Saitoh
- Subjects
Scientific discovery ,02 engineering and technology ,Bayesian inference ,Machine learning ,computer.software_genre ,Field (computer science) ,03 medical and health sciences ,lcsh:TA401-492 ,General Materials Science ,030304 developmental biology ,Material synthesis ,lcsh:Computer software ,0303 health sciences ,business.industry ,021001 nanoscience & nanotechnology ,Thermoelectric materials ,Computer Science Applications ,Mixture of experts ,Identification (information) ,lcsh:QA76.75-76.765 ,Mechanics of Materials ,Modeling and Simulation ,lcsh:Materials of engineering and construction. Mechanics of materials ,Artificial intelligence ,0210 nano-technology ,business ,computer - Abstract
Machine learning is becoming a valuable tool for scientific discovery. Particularly attractive is the application of machine learning methods to the field of materials development, which enables innovations by discovering new and better functional materials. To apply machine learning to actual materials development, close collaboration between scientists and machine learning tools is necessary. However, such collaboration has been so far impeded by the black box nature of many machine learning algorithms. It is often difficult for scientists to interpret the data-driven models from the viewpoint of material science and physics. Here, we demonstrate the development of spin-driven thermoelectric materials with anomalous Nernst effect by using an interpretable machine learning method called factorized asymptotic Bayesian inference hierarchical mixture of experts (FAB/HMEs). Based on prior knowledge of material science and physics, we were able to extract from the interpretable machine learning some surprising correlations and new knowledge about spin-driven thermoelectric materials. Guided by this, we carried out an actual material synthesis that led to the identification of a novel spin-driven thermoelectric material. This material shows the largest thermopower to date.
- Published
- 2019
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