arXiv:2507.17209cs.HCcs.LG2025-07被引 5

用大模型+知识图谱协作,让科研人员高效生成可验证的科学假说。

HypoChainer: A Collaborative System Combining LLMs and Knowledge Graphs for Hypothesis-Driven Scientific Discovery

  • 融合LLM与知识图谱,分三步引导专家生成假说。
  • 通过知识图谱证据筛选,优先验证高可信度假说。
  • 适合生物医学和药物研发领域的研究人员使用。

现代科学研究在整合海量异构知识方面面临挑战,尤其在生物医学和药物开发领域。传统假设驱动的研究受限于人类认知能力、生物系统复杂性及实验成本。深度学习模型如图神经网络(GNNs)虽加速了预测生成,但输出数量庞大,人工筛选难以规模化。大语言模型(LLMs)虽有助于筛选与假说生成,却易产生幻觉且缺乏结构化知识支持,可靠性不足。为此,我们提出HypoChainer,一个结合人类专家、LLM推理与知识图谱(KGs)的协同可视化框架,用于增强假说生成与验证。该框架分为三阶段:第一阶段为探索与上下文构建——专家借助检索增强的LLM(RAG)与降维技术,结合交互式解释导航大规模GNN预测;第二阶段为假说链构建——专家迭代分析预测点及语义关联实体周围的KG关系,利用LLM与KG建议优化假说;第三阶段为验证优先级排序——基于KG支持的证据对优化后的假说进行过滤,识别高优先级候选实验对象,可视化分析进一步强化推理中的薄弱环节。我们在两个领域通过案例研究与专家访谈验证了HypoChainer的有效性,表明其在可解释性、可扩展性与知识锚定方面的潜力。

原文摘要 · Abstract (English)

Modern scientific discovery faces growing challenges in integrating vast and heterogeneous knowledge critical to breakthroughs in biomedicine and drug development. Traditional hypothesis-driven research, though effective, is constrained by human cognitive limits, the complexity of biological systems, and the high cost of trial-and-error experimentation. Deep learning models, especially graph neural networks (GNNs), have accelerated prediction generation, but the sheer volume of outputs makes manual selection for validation unscalable. Large language models (LLMs) offer promise in filtering and hypothesis generation, yet suffer from hallucinations and lack grounding in structured knowledge, limiting their reliability. To address these issues, we propose HypoChainer, a collaborative visualization framework that integrates human expertise, LLM-driven reasoning, and knowledge graphs (KGs) to enhance hypothesis generation and validation. HypoChainer operates in three stages: First, exploration and contextualization -- experts use retrieval-augmented LLMs (RAGs) and dimensionality reduction to navigate large-scale GNN predictions, assisted by interactive explanations. Second, hypothesis chain formation -- experts iteratively examine KG relationships around predictions and semantically linked entities, refining hypotheses with LLM and KG suggestions. Third, validation prioritization -- refined hypotheses are filtered based on KG-supported evidence to identify high-priority candidates for experimentation, with visual analytics further strengthening weak links in reasoning. We demonstrate HypoChainer's effectiveness through case studies in two domains and expert interviews, highlighting its potential to support interpretable, scalable, and knowledge-grounded scientific discovery.

科学发现知识图谱大模型假说生成

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