arXiv:2606.07704cs.LGcs.AI2026-06

用树结构引导大模型,精准恢复科学公式,效果远超传统方法。

FunctionEvolve: Structure-Guided Symbolic Regression with LLMs

论文配图:FunctionEvolve: Structure-Guided Symbolic Regression with LLMs
图 1 · 摘自论文原文
  • 以表达式树组织搜索,结构显式指导演化方向
  • 在129个合成任务中精确恢复107个公式,领先基线3.6倍以上
  • 适合需要可解释科学规律的科研人员,尤其材料与物理领域

符号回归旨在从数据中发现明确的科学定律。现有方法利用大模型从背景文本中引导突变,比随机遗传编程更具有方向性。但精确的符号恢复需兼顾语义引导与显式结构,使领域知识通过有效的符号表达进行搜索。当前基于大模型的系统仍缺乏结构感知:它们在不透明候选中选择,缺少局部突变机制,依赖脆弱的系数拟合,易低估正确结构骨架。本文提出FunctionEvolve,一种基于表达式树的演化框架:结构摘要促进多样父代选择,局部树编辑保留有用子表达式,结构感知拟合则分解、约束并简化系数,实现更可靠的评分。仅使用基础函数族,无需额外领域规则,保障泛化能力。在LLM-SRBench的129任务合成子集上,使用Claude Opus 4.6时,成功恢复107个精确形式,达到82.9% SA@50(是同架构基线的4.5倍),55.8% SA@1(是此前最优结果的3.6倍)。消融实验表明,结构可见的搜索是可靠恢复的核心,大模型引导优化与结构感知系数优化分别为关键提案与评分机制。此外,我们对基准进行了审计,发现其材料科学子集中存在共线性问题,引发可识别性挑战。

原文摘要 · Abstract (English)

Symbolic regression aims to uncover explicit scientific laws from data. Recent methods use LLMs to guide mutation from background text, which is more directed than random genetic programming. However, exact symbolic recovery requires both semantic guidance and explicit structure, so that domain-informed search are carried out through valid symbolic representation. Current LLM-driven systems remain structure-blind: they select among opaque candidates, lack explicit mechanisms for local mutation, and rely on brittle coefficient fitting that can undervalue correct skeletons. We propose FunctionEvolve, an evolutionary framework using expression trees to organize the whole search: structural summaries promote diverse parent selection, local tree edits preserve useful subexpressions, and structure-aware fitting decomposes, constrains, and simplifies coefficients for more reliable scoring. It uses only elementary function families, without additional domain-specific rules limiting generalization. On the 129-task synthetic subset of LLM-SRBench, FunctionEvolve with \emph{Claude Opus 4.6} recovers 107 exact forms, reaching 82.9% SA@50, 4.5x above same-backbone baselines, and 55.8% SA@1, 3.6x above the strongest previously published top-1 result. Ablations show that structure-visible search is central to reliable recovery, with LLM-guided refinements and structure-aware coefficient optimization serving as essential proposal and scoring mechanisms. We also audit the benchmark and show that collinearity in its materials-science subset creates identifiability issues.

符号回归大模型演化计算科学发现

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