most citedKnown Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules

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cs.AI2026

PXRD-Bench: How Close Are We to Determining Crystal Structures from Powder Diffraction?

Dongyeop Woo, Nofit Segal, Nayoung Kim +3

Determining crystal structures from powder X-ray diffraction (PXRD) would enable routine characterization of newly synthesized materials, including those absent from reference data…