Vals AI · AI Materials Discovery

Vals: AI-Designed Magnetic Semiconductors

Vals AI, covered here for its Finance Agent v2 benchmark (week 23) and Vals Index (week 30), had Claude Opus 5.5 agents run density functional theory simulations at the PBE+U and HSE06 levels in search of antiferromagnetic semiconductors for future computer memory. The agents designed a new compound, YBaMnFeO5, with a predicted 2.35 eV band gap and magnetic ordering up to about 490 K, and resurfaced KV[Cr(CN)6], a 1999 material with a 2.1 eV gap and measured ordering up to 376 K. YBaMnFeO5 is a simulated prediction that has not been made in a lab. Inputs, raw outputs, analysis code and a caveats list are on GitHub. Published 4 October.