arxivcond-mat.mtrl-scics.AIcs.LG2026-07-20
Chemical filters for ultra-high-throughput materials screening and generation
Kinga O. Mastej, Panyalak Detrattanawichai, Hyunsoo Park, Anthony Onwuli, Masahiro Negishi, Aron Walsh
Generative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces. Yet a large proportion of AI-generated compositions remain implausible, violating established chemical principles, which limits the reliability…