Accelerating the design of compositionally complex materials via physics-informed artificial intelligence.
Dierk RaabeJaber Rezaei MianroodiJörg NeugebauerPublished in: Nature computational science (2023)
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.