AI and the World's Hard Problems · Chemistry & materials · Phys.org (machine learning & AI) · 2026-10-15
Using electronic structure to guide AI in designing new materials
Structure determines function, so scientists are increasingly using AI to design the arrangement of atoms in new materials with desired properties. Researchers at the University of Tokyo's Institute of Industrial Science extended a leading generative AI model so that it designs a material's electronic structure together with its crystal structure. The new model, MatterGen-e⁻, is reported in npj Computational Materials.