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cond-mat.mtrl-sci2026
Chemical filters for ultra-high-throughput materials screening and generation
Kinga O. Mastej, Panyalak Detrattanawichai, Hyunsoo Park +3
Generative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces. Yet a large proportion of AI-generated compo…
cond-mat.mtrl-sci2025
Crystalyse: a multi-tool agent for materials design
Ryan Nduma, Hyunsoo Park, Aron Walsh
We present Crystalyse, an open, provenance-enforced scientific agent for computational materials design of inorganic crystals that orchestrates tools for compositional screening, c…