Accelerating the design of compositionally complex materials via physics-informed artificial intelligence.

Raabe, Dierk; Mianroodi, Jaber Rezaei; Neugebauer, Jörg · Nat Comput Sci · 2023

basic_science · Level V

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Abstract

The chemical space for designing materials is practically infinite. This makes disruptive progress by traditional physics-based modeling alone challenging. Yet, training data for identifying composition-structure-property relations by artificial intelligence are sparse. We discuss opportunities to discover new chemically complex materials by hybrid methods where physics laws are combined with artificial intelligence.