Towards Building a Multi-Source Heterogeneous Knowledge Graph for Complex Material Question Answering

Abstract

Large Language Models (LLMs) show considerable potential for materials-science question answering. However, LLM responses may still be affected by unsupported parametric associations, while dense Retrieval-Augmented Generation (RAG) can fragment relational evidence across text chunks. Moreover, general graph-based retrieval does not necessarily preserve the hierarchical relations and factual attributes required to resolve implicit material constraints. To address these limitations, we propose MCTD-KG, a multi-source heterogeneous knowledge graph integrated with a Knowledge-Enhanced RAG framework for complex material question answering. MCTD-KG adopts a Classification–Term–Data ontology to connect disciplinary taxonomies, domain concepts, semantic relations, and empirical records from toolbooks and the scientific literature. Through LLM-assisted knowledge extraction, entity normalization, and multi-source integration, the resulting graph contains more than 530,000 entities across three layers, including 61,768 text-extracted Term-layer entities. During inference, Dual-Channel Retrieval jointly retrieves query-relevant relational paths and associated material attributes, while an explicit semantic filtering stage screens candidate evidence against the query constraints. Evaluation on an expert-validated benchmark of 1577 questions shows that the proposed framework achieves an overall accuracy of 68.48%, compared with 17.40% for the zero-shot Pure LLM, 24.79% for the best Vanilla RAG setting, and 44.96% for GraphRAG. It also achieves 45.22% accuracy on four-hop questions, compared with 39.49% for GraphRAG. These results indicate that integrating multi-source domain knowledge with relation-preserved retrieval and attribute-supported filtering provides more focused and inspectable evidence, thereby supporting more accurate complex material question answering.