用图神经网络筛候选,大模型精审,高效发现科学新假说。
HyGRAIL: Cost-Aware and Evidence-Grounded Scientific Hypothesis Discovery over Knowledge Graphs

- 先用GNN快速筛选可疑假设,只把模糊项交给大模型处理。
- 在材料知识图谱上达0.429的F1分数,比最强基线高0.242。
- 减少54.36%的大模型调用次数,证据结构化提升判断可靠性。
科学知识图谱虽整合了文献中的实体与关系,但仍存在大量缺失的类型化连接,这些缺失可能构成潜在科学假说,如材料与应用间的未探索关联。然而,真假说在候选对中极为稀疏:图神经网络(GNN)虽高效但不可靠,大语言模型(LLM)虽知识丰富却成本过高且缺乏图结构根基。本文提出HyGRAIL框架,结合异质GNN初步筛选与LLM深度验证。首先通过GNN打分并识别出需验证的模糊区域,仅将图不确定的假设送至LLM;对每个待审假设,从知识图谱中检索节点级关联与多跳路径,通过模板或LLM将结构化证据转化为自然语言;最后由LLM代理基于自然化证据和验证选择的标准做出判断。在MatKG数据集上,HyGRAIL取得0.429的最优F1分数,较最强基线提升0.242,较纯GNN基线提升0.322;同时,GNN筛选使大模型调用率平均降低54.36%。消融实验表明,检索到的图结构证据对可靠验证至关重要,紧凑的双侧证据比单纯增加召回量更有效。
原文摘要 · Abstract (English)
Scientific knowledge graphs organize entities and relations extracted from scientific literature, but they remain inherently incomplete. Missing typed links in such graphs can therefore represent plausible scientific hypotheses, such as unexplored associations between materials and applications. However, scientific hypothesis discovery is challenging because true discoveries are extremely sparse among typed candidate pairs: graph neural networks (GNNs) are efficient but unreliable for ambiguous cases, while large language models (LLMs) are knowledgeable but too costly to apply exhaustively and are not naturally grounded in graph structures. We propose HyGRAIL, a cost-aware and evidence-grounded framework that combines heterogeneous GNN triage with LLM-based hypothesis review. HyGRAIL first uses a GNN to score candidate hypotheses and identify a validation-calibrated ambiguous region, routing only graph-uncertain cases to LLM review. For each routed hypothesis, HyGRAIL retrieves node-level associations and multi-hop relational paths from the knowledge graph (KG), then converts this structured evidence into natural language through template-based or LLM-based naturalization. An LLM review agent finally judges each hard hypothesis using the naturalized evidence and validation-selected decision criteria. On MatKG, HyGRAIL achieves the best F1 score of 0.429, improving over the strongest prior baseline by 0.242 F1 points and over the GNN-only baseline by 0.322. Meanwhile, GNN triage reduces the LLM call rate by 54.36% on average. Ablation studies further show that retrieved graph evidence is crucial for reliable hypothesis verification and that compact, two-sided evidence is more effective than simply increasing retrieval quantity.
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