arXiv:2601.04878cs.AIcond-mat.mtrl-sci2026-01被引 2

用超图建模科学知识,让AI发现新材料的隐藏机制。

Higher-Order Knowledge Representations for Agentic Scientific Reasoning

  • 用超图结构捕捉多实体间的高阶关系,突破传统图谱局限。
  • 构建16万节点、32万超边的生物复合材料知识网,具幂律拓扑特征。
  • 适合需要深度推理的科研AI系统,加速新材料假设生成。

科学研究需要整合异构实验数据、跨领域知识与机理证据以形成连贯解释。尽管大语言模型具备推理能力,但常依赖缺乏结构深度的检索增强上下文。传统知识图谱虽试图弥补此缺口,其成对约束无法捕捉决定涌现物理行为的高阶相互作用。为此,我们提出一种基于超图的知识表示方法,忠实编码多实体关系。应用于约1,100篇生物复合支架文献,框架构建了包含161,172个节点和320,201条超边的全局超图,揭示幂律拓扑(幂律指数约1.23),围绕高度连接的概念枢纽组织。该表示防止典型成对扩展带来的组合爆炸,并显式保留科学表述的共现语境。进一步证明,赋予代理系统超图遍历工具(特别是节点交集约束),可连接语义相距甚远的概念。通过利用这些高阶路径,系统成功为新型复合材料生成有依据的机理解释,例如通过壳聚糖中间体将氧化铈与PCL支架关联起来。本工作建立了一个‘无教师’的代理推理系统,其中超图拓扑充当可验证的约束器,通过揭示传统图方法掩盖的关系,加速科学发现。

原文摘要 · Abstract (English)

Scientific inquiry requires systems-level reasoning that integrates heterogeneous experimental data, cross-domain knowledge, and mechanistic evidence into coherent explanations. While Large Language Models (LLMs) offer inferential capabilities, they often depend on retrieval-augmented contexts that lack structural depth. Traditional Knowledge Graphs (KGs) attempt to bridge this gap, yet their pairwise constraints fail to capture the irreducible higher-order interactions that govern emergent physical behavior. To address this, we introduce a methodology for constructing hypergraph-based knowledge representations that faithfully encode multi-entity relationships. Applied to a corpus of ~1,100 manuscripts on biocomposite scaffolds, our framework constructs a global hypergraph of 161,172 nodes and 320,201 hyperedges, revealing a scale-free topology (power law exponent ~1.23) organized around highly connected conceptual hubs. This representation prevents the combinatorial explosion typical of pairwise expansions and explicitly preserves the co-occurrence context of scientific formulations. We further demonstrate that equipping agentic systems with hypergraph traversal tools, specifically using node-intersection constraints, enables them to bridge semantically distant concepts. By exploiting these higher-order pathways, the system successfully generates grounded mechanistic hypotheses for novel composite materials, such as linking cerium oxide to PCL scaffolds via chitosan intermediates. This work establishes a "teacherless" agentic reasoning system where hypergraph topology acts as a verifiable guardrail, accelerating scientific discovery by uncovering relationships obscured by traditional graph methods.

科学推理超图知识表示

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