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Author

Shuchen Pu

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Preprint Sep 2026

X2SBench: an open benchmark for evaluating crystal structure determination from powder diffraction

Progress towards practical powder X-ray diffraction (PXRD) structure determination requires evaluation beyond small crystals and idealized patterns. X2SBench combines 152,587 simulated structure-pattern pairs with 591 curated measurements, extending evaluation to larger cells, lower-symmetry structures and diverse comp...

Zhi-Yuan Gao, Jun-Cheng Xiao, Shu-Chen Pu et al. · 0 citations
Book Open access Aug 2026

Chem-R: Learning to Reason as a Chemist

The proposed Chem-R, a general Chemical Reasoning model designed to emulate the deliberative processes of chemists, achieves state-of-the-art performance on comprehensive benchmarks, surpassing leading LLMs, including Gemini-3-Pro and Kimi-k2.5.

Weida Wang, Benteng Chen, Di Zhang et al. · 0 citations
Book Open access Aug 2026

Chem-R: Learning to Reason as a Chemist

The proposed Chem-R, a general Chemical Reasoning model designed to emulate the deliberative processes of chemists, achieves state-of-the-art performance on comprehensive benchmarks, surpassing leading LLMs, including Gemini-3-Pro and Kimi-k2.5.

Weida Wang, Benteng Chen, Di Zhang et al. · 0 citations

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