Preprint
Jul 2026
Chemical filters for ultra-high-throughput materials screening and generation
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 and interpretability of generative mater...
Kinga O. Mastej, Panyalak Detrattanawichai, Hyunsoo Park et al.
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