HalluMat: Detecting Hallucinations in LLM-Generated Materials Science Content Through Multi-Stage Verification

Abstract

Artificial Intelligence (AI), particularly Large Language Models (LLMs), is transforming scientific discovery, enabling rapid knowledge generation and hypothesis formulation. However, a critical challenge is hallucination, where LLMs generate factually incorrect or misleading information, compromising research integrity. To address this, we introduce HalluMatData, a benchmark dataset for evaluating hallucination detection methods, factual consistency, and response robustness in AI-generated materials science content. Alongside this, we propose HalluMatDetector, a multi-stage hallucination detection framework that integrates intrinsic verification, multi-source retrieval, contradiction graph analysis, and metric-based assessment to detect and mitigate LLM hallucinations. Our findings reveal that hallucination levels vary significantly across materials science subdomains, with high-entropy queries exhibiting greater factual inconsistencies. By utilizing HalluMatDetector verification pipeline, we reduce hallucination rates by 30% compared to standard LLM outputs. Furthermore, we introduce the Paraphrased Hallucination Consistency Score (PHCS) to quantify inconsistencies in LLM responses across semantically equivalent queries, offering deeper insights into model reliability.