Inverse materials design via joint generation of crystal structures and local electronic descriptors
Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can degrade the structural quality that current generative models otherwise achieve. We pr...
Ibuki Okuda, Izumi Takahara, Teruyasu Mizoguchi
· npj Computational Materials · 0 citations