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Evaluating LLMs for Zeolite Synthesis Event Extraction (ZSEE): A Systematic Analysis of Prompting Strategies
arXiv:2512.15312v1 Announce Type: new
Abstract: Extracting structured information from zeolite synthesis experimental procedures is critical for materials discovery, yet existing methods have not systematically evaluated Large Language Models (LLMs) for this domain-specific task. This work addresses a fundamental question: what is the efficacy of different prompting strategies when applying LLMs to scientific information extraction? We focus on four key subtasks: event type classification (identifying synthesis steps), trigger text identification (locating event mentions), argument role extraction (recognizing parameter types), and argument text extraction (extracting parameter values). We evaluate four prompting strategies - zero-shot, few-shot, event-specific, and reflection-based - across six state-of-the-art LLMs (Gemma-3-12b-it, GPT-5-mini, O4-mini, Claude-Haiku-3.5, DeepSeek reasoning and non-reasoning) using the ZSEE dataset of 1,530 annotated sentences. Results demonstrate strong performance on event type classification (80-90\% F1) but modest performance on fine-grained extraction tasks, particularly argument role and argument text extraction (50-65\% F1). GPT-5-mini exhibits extreme prompt sensitivity with 11-79\% F1 variation. Notably, advanced prompting strategies provide minimal improvements over zero-shot approaches, revealing fundamental architectural limitations. Error analysis identifies systematic hallucination, over-generalization, and inability to capture synthesis-specific nuances. Our findings demonstrate that while LLMs achieve high-level understanding, precise extraction of experimental parameters requires domain-adapted models, providing quantitative benchmarks for scientific information extraction.
Abstract: Extracting structured information from zeolite synthesis experimental procedures is critical for materials discovery, yet existing methods have not systematically evaluated Large Language Models (LLMs) for this domain-specific task. This work addresses a fundamental question: what is the efficacy of different prompting strategies when applying LLMs to scientific information extraction? We focus on four key subtasks: event type classification (identifying synthesis steps), trigger text identification (locating event mentions), argument role extraction (recognizing parameter types), and argument text extraction (extracting parameter values). We evaluate four prompting strategies - zero-shot, few-shot, event-specific, and reflection-based - across six state-of-the-art LLMs (Gemma-3-12b-it, GPT-5-mini, O4-mini, Claude-Haiku-3.5, DeepSeek reasoning and non-reasoning) using the ZSEE dataset of 1,530 annotated sentences. Results demonstrate strong performance on event type classification (80-90\% F1) but modest performance on fine-grained extraction tasks, particularly argument role and argument text extraction (50-65\% F1). GPT-5-mini exhibits extreme prompt sensitivity with 11-79\% F1 variation. Notably, advanced prompting strategies provide minimal improvements over zero-shot approaches, revealing fundamental architectural limitations. Error analysis identifies systematic hallucination, over-generalization, and inability to capture synthesis-specific nuances. Our findings demonstrate that while LLMs achieve high-level understanding, precise extraction of experimental parameters requires domain-adapted models, providing quantitative benchmarks for scientific information extraction.
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