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Using electronic structure to guide AI in designing new materials
Researchers at #UTokyo_IIS develop a generative AI model that designs crystal and electronic structures together
View list of research
View list of research
Using electronic structure to guide AI in designing new materials
Using electronic structure to guide AI in designing new materials
Researchers at the Institute of Industrial Science, The University of Tokyo have developed MatterGen-e-, a machine learning model for the inverse design of inorganic crystals. The model generates crystal structures with electronic-structure descriptors to match a target property, producing more valid, stable, unique, and novel structures than when the crystal structure is considered alone. Control experiments showed that only physically meaningful electronic descriptors improve stability and validity, whereas diversity increased regardless of the descriptors used.
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