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A chemically-aware validation framework for benchmarking large language models in materials synthesis planning
1Department of Chemistry, Tsinghua University, Beijing, 100084, China. aobozhang2020@hotmail.com.
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We present a domain-tailored verification framework for evaluating the scientific quality of AI-generated synthesis protocols, moving beyond generic NLP benchmarks that fail to capture chemistry-specific requirements. Our approach combines two quantitative metrics: a framework score that assesses the logical coherence of the synthesis pathway, and a weighted detail score that measures the precision of reported experimental parameters. SCIENTIFIC CONTRIBUTION: This work establishes a benchmark for automated protocol generation, quantifies the gap between conceptual feasibility and parametric exactness in LLM outputs. We apply carefully curated dataset of SAC as a testbed to fine tune mainstream open source LLMs. The benchmark can be generalized to material synthesis protocols.
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