Using electronic structure to guide AI in designing new materials

Structure dictates function. Scientists are increasingly using artificial intelligence (AI) to design the arrangement of atoms in new materials with desired properties. Now, researchers at the Institute of Industrial Science, The University of Tokyo, have extended a leading generative AI model so that it designs the electronic structure of a material together with its crystal structure. The new model, named MatterGen-e⁻, is reported in npj Computational Materials.

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