Evaluating LLMs for zeolite synthesis event extraction (ZSEE) : a systematic analysis of prompting strategies

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.