3 papers
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-sci2026
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
cs.LG2026
Continuous SUN (Stable, Unique, and Novel) Metric for Generative Modeling of Inorganic Crystals
Masahiro Negishi, Hyunsoo Park, Kinga O. Mastej +1
To address pressing scientific challenges such as climate change, increasingly sophisticated generative models are being developed to efficiently sample the large chemical space of…