Physical Society Colloquium

Materials informatics: the 4th paradigm

Hong Guo

Centre for the Physics of Materials & Department of Physics
McGill University

Materials informatics (MI) may be considered the 4th paradigm of scientific inquiry, in addition to experimental, theoretical, and computational approaches. MI is made possible by the universal access to abundant scientific data, assisted by advances in software and machine learning (ML) to analyze the data. For materials problems with specific designing goals, physics-based descriptors are necessary to help narrowing down the informatics search. In this talk I shall present materials discovery by MI + ML, discussing simple examples of discovering 2D ferromagnets, solid-state electrolytes, high temperature superconductors, ending with an extensive screening of energetic materials from a large database containing over 100 million molecules. We conclude that backed by theory and first principles simulation methods, and eventually by experimental verification, MI + ML is a very efficient approach for materials discovery.