Author

Aron Walsh

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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. · 0 citations

Open access Nov 2025

Guiding generative models to uncover diverse and novel crystals via reinforcement learning

A reinforcement learning framework that guides latent denoising diffusion models in finding diverse and novel, yet thermodynamically viable, crystalline compounds and demonstrates enhanced property-guided design that preserves chemical validity while targeting desired functional properties.

Hyunsoo Park, Aron Walsh · Nature Machine Intelligence · 27 citations · ⚡3