arXiv:2607.10127cs.LGcs.AI2026-07

用图神经网络和强化学习改进科学发现中的程序演化,让搜索更智能高效。

GAE: Graph-Augmented Evolution for Scientific Discovery via Reinforcement Optimization

论文配图:GAE: Graph-Augmented Evolution for Scientific Discovery via Reinforcement Optimization
图 1 · 摘自论文原文
  • 用图神经网络解析代码结构,生成带语义的嵌入表示。
  • 通过强化学习动态选择优秀父代和突变方向,提升搜索效率。
  • 在线微调语言模型突变策略,适合需要自动发现物理公式的科研场景。

基于大语言模型(LLM)引导的进化程序搜索已成为自动化科学发现的强大范式。然而,现有方法受三大瓶颈制约:父代选择盲目、全程序评估奖励稀疏、突变算子静态不变。本文提出GAE(图增强演化)框架,通过紧密耦合的三支柱架构解决这些问题。首先,关系型图神经网络(GNN)将程序解析为类型化计算图,生成结构感知嵌入。其次,基于强化学习优化的元控制器利用这些嵌入,以有向策略替代盲选,根据历史奖励动态选择最优父代与突变方向。第三,通过在线GRPO微调循环,在测试时使用组归一化评估奖励持续更新LLM突变算子,使生成分布直接对齐高适应度的结构化修改。我们在复杂非线性振荡系统符号回归这一挑战性任务上评估GAE,将随机搜索转变为定向自进化轨迹,高效发现闭式物理方程,性能持续优于静态LLM基线,达到最先进水平的分布外表现。

原文摘要 · Abstract (English)

Evolutionary program search guided by Large Language Models (LLMs) has emerged as a powerful paradigm for automated scientific discovery. However, current approaches are fundamentally constrained by three bottlenecks: structurally blind parent selection, sparse whole-program evaluation rewards, and static mutation operators that fail to adapt during search. We present GAE (Graph-Augmented Evolution), a framework that resolves these limitations through a tightly coupled, three-pillar architecture. First, a relational graph neural network (GNN) parses programs into typed computation graphs, producing structure-aware embeddings. Second, an RL-optimized meta-controller leverages these embeddings to replace blind evolutionary sampling with a directed policy, dynamically selecting optimal parents and mutation directions based on reward history. Third, an online GRPO fine-tuning loop continuously updates the LLM mutation operator at test-time using group-normalized evaluation rewards, directly aligning the model's generation distribution with high-fitness structural edits. We evaluate GAE on a challenging scientific discovery task: symbolic regression for complex nonlinear oscillator systems. By transforming stochastic search into a directed, self-improving trajectory, GAE efficiently discovers closed-form physical equations, consistently matching or outperforming static LLM-driven baselines and achieving state-of-the-art out-of-distribution performance.

科学发现程序搜索强化学习图神经网络

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