AI and the World's Hard Problems · Chemistry & materials · arXiv · 2026-10-26
Probing the limits of forward screening and inverse design of crystal materials
The authors merged 55 crystal databases by structure into one with 14.6 million crystals and 131.8 million property values, and built a graph transformer called CGTNet to fill the missing values. They find forward screening can reach further than assumed, including ReN2, whose bulk modulus was measured at 428 GPa. The novelty of inverse design appears overestimated, since its stiff hits all contained osmium and repeated recorded compositions.