arXiv:2502.17189cs.LGcs.AI2025-02被引 5

用大模型交互式发现变量关系图,省去大量实验。

IGDA: Interactive Graph Discovery through Large Language Model Agents

  • 基于大模型不确定度选择关键边实验,智能规划探索路径。
  • 仅用8轮实验,对8个真实图的预测准确率超基线方法。
  • 适合无数据记忆场景,如新蛋白质调控网络研究。

大型语言模型(LLMs)在关系发现中展现出强大能力,不依赖数值数据,而是利用变量的语义元数据预测变量间关系。同时,当给定目标函数 $f$ 与一系列试验时,LLMs 可作为黑盒优化器。本文研究这一双重能力的交叉应用,提出交互式图发现框架 IGDA,目标是在 $R$ 轮内、总共进行 $I$ 次边实验,最小化预测图 $ ilde{G}_R$ 与真实图 $G^*$ 的距离。IGDA 包含两个核心组件:1)基于 LLM 不确定性的边实验选择策略;2)利用实验反馈更新未选邻边的局部图结构。在8个真实世界图上的实验表明,该方法性能优于所有基线,包括最先进的数值方法。通过系统消融分析验证各组件有效性。进一步,在2024年7月后新出现的蛋白质转录因子因果图上测试,证明其在无法依赖记忆的复杂场景中仍表现优异。结果表明,IGDA 是一种可补充现有数值驱动方法的高效图发现新范式。

原文摘要 · Abstract (English)

Large language models ($\textbf{LLMs}$) have emerged as a powerful method for discovery. Instead of utilizing numerical data, LLMs utilize associated variable $\textit{semantic metadata}$ to predict variable relationships. Simultaneously, LLMs demonstrate impressive abilities to act as black-box optimizers when given an objective $f$ and sequence of trials. We study LLMs at the intersection of these two capabilities by applying LLMs to the task of $\textit{interactive graph discovery}$: given a ground truth graph $G^*$ capturing variable relationships and a budget of $I$ edge experiments over $R$ rounds, minimize the distance between the predicted graph $\hat{G}_R$ and $G^*$ at the end of the $R$-th round. To solve this task we propose $\textbf{IGDA}$, a LLM-based pipeline incorporating two key components: 1) an LLM uncertainty-driven method for edge experiment selection 2) a local graph update strategy utilizing binary feedback from experiments to improve predictions for unselected neighboring edges. Experiments on eight different real-world graphs show our approach often outperforms all baselines including a state-of-the-art numerical method for interactive graph discovery. Further, we conduct a rigorous series of ablations dissecting the impact of each pipeline component. Finally, to assess the impact of memorization, we apply our interactive graph discovery strategy to a complex, new (as of July 2024) causal graph on protein transcription factors, finding strong performance in a setting where memorization is impossible. Overall, our results show IGDA to be a powerful method for graph discovery complementary to existing numerically driven approaches.

图发现大模型交互式学习

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