arXiv:2605.29184cs.LGcs.AI2026-05被引 5

用细粒度影响反馈引导LLM搜索方程,实现科学发现。

Influence-Guided Symbolic Regression: Scientific Discovery via LLM-Driven Equation Search with Granular Feedback

论文配图:Influence-Guided Symbolic Regression: Scientific Discovery via LLM-Driven Equation Search with Granular Feedback
图 1 · 摘自论文原文
  • 通过项级影响分数评估每个方程成分的贡献,精准定位优劣。
  • 在多个真实数据集上优于传统方法,成功发现DNA甲基化与转录暂停的新关系。
  • 适合需要可解释性方程发现的生物、药理等领域的研究人员。

大语言模型(LLM)为科学发现提供了新可能,但其在符号回归中的应用常受限于低效搜索策略和粗粒度反馈信号。现有方法通常使用标量指标(如全局均方误差)指导LLM,无法识别导致性能或错误的具体方程组件。本文提出影响引导符号回归(IGSR),将方程发现建模为结合多样项生成与严格筛选的迭代两步过程:由LLM生成线性模型的候选基函数ψ_j(x),再通过细粒度影响分数Δ_j进行评估。该分数量化每项对泛化精度的边际贡献,支持基于影响的剪枝,系统性优化模型结构。将此机制集成至蒙特卡洛树搜索(MCTS),可在组合搜索空间中平衡探索新函数形式与利用高影响组件。我们在多样化基准上验证了IGSR的有效性,包括LLM-SRBench、药理学药代/药效模型、流行病模拟及真实基因组数据。特别地,在高维生物数据案例研究中,IGSR发现了DNA甲基化与RNA聚合酶II暂停之间的新关联,该假设随后经湿实验验证。

原文摘要 · Abstract (English)

Large Language Models (LLMs) offer a promising avenue for scientific discovery, yet their application to symbolic regression is often constrained by inefficient search strategies and coarse feedback signals. Current methods typically guide LLMs using scalar metrics (e.g., global Mean Squared Error), which fail to identify which components of a proposed equation are driving performance or causing error. We introduce \textit{Influence-Guided Symbolic Regression} (IGSR), a method that frames equation discovery as an iterative two-step process combining diverse term generation with rigorous selection: an LLM generates candidate basis functions $ψ_j(\mathbf{x})$ for a linear model, which are then evaluated using granular influence scores $Δ_j$. These scores quantify each term's marginal contribution to generalization accuracy, enabling an influence-guided pruning process that systematically refines the model structure. Integrating this mechanism into a Monte Carlo Tree Search (MCTS) enables navigating the combinatorial search space while balancing exploration of novel functional forms with exploitation of high-influence components. We demonstrate IGSR's effectiveness on a diverse suite of benchmarks, including LLM-SRBench, pharmacological PKPD models, an epidemiological simulation, and real-world genomic data. Notably, we validate the framework's capacity for genuine discovery in a case study using a high-dimensional biological dataset, in which IGSR identified a novel relationship between DNA methylation and RNA Polymerase II pausing; a hypothesis that was subsequently supported via wet-lab experimentation.

符号回归LLM科学发现可解释模型

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