arXiv:2607.26490cs.AIcs.LG2026-07

用智能体自动发现物理神经网络新算法,性能显著提升。

EvoPINN: Agentic Discovery of Executable Algorithms for Physics-Informed Neural Networks

  • 用智能体迭代生成可执行的代码修改,解耦网络结构与训练流程。
  • 在多种偏微分方程上,相对误差降低,优于现有基线方法。
  • 自主发明全新架构SLRC-PINN,适合科研自动化探索者。

物理信息神经网络(PINNs)是求解偏微分方程(PDEs)的强大工具,但其性能高度依赖人工试错设计神经表示、损失函数和优化动态。尽管大语言模型(LLMs)为自动化设计带来希望,但无约束代码生成常导致数学无效或数值不稳定的解。为此,我们提出EvoPINN,一个将PINN开发转化为严格可执行算法发现问题的智能体框架。EvoPINN通过解耦神经表示与训练程序,在模块化搜索空间中利用LLM智能体迭代提出带记忆的程序修改。所有候选方案均通过严格的结构验证和匹配预算的PDE评估。在多种PDE场景(振荡、椭圆、耗散及非线性输运)中的大量实验表明,EvoPINN发现的专用学习算法显著降低相对 $L_{2}$ 误差。关键的是,EvoPINN自主发明了SLRC-PINN这一新架构,其性能在参数匹配对比下仍保持优势,证明了可执行智能体在发现真实科学计算机制上的可行性。

原文摘要 · Abstract (English)

Physics-informed neural networks (PINNs) have emerged as a powerful paradigm for solving partial differential equations (PDEs), yet their performance heavily relies on the manual, trial-and-error engineering of neural representations, loss formulations, and optimization dynamics. While Large Language Models (LLMs) offer a promising avenue for automated design, unconstrained code generation often yields mathematically invalid or numerically unstable solutions under strict scientific computing constraints. To bridge this gap, we propose \textbf{EvoPINN}, an agentic framework that reformulates PINN development from labor-intensive manual design into a rigorous, execution-grounded algorithm discovery problem. EvoPINN navigates a modular search space by decoupling neural representations from training programs, utilizing an LLM agent to iteratively propose memory-conditioned programmatic modifications. To ensure scientific validity, all candidates undergo strict structural verification and budget-matched PDE evaluation. Extensive experiments across diverse PDE regimes (oscillatory, elliptic, dissipative, and nonlinear transport) demonstrate that EvoPINN discovers PDE-specialized learning algorithms that significantly reduce relative $L_{2}$ error compared to baselines. Crucially, EvoPINN autonomously invented SLRC-PINN, a novel architecture whose performance gains persist under rigorous parameter-matched comparisons, establishing the viability of execution-grounded agents for discovering genuinely new scientific computing mechanisms.

AI for Science神经网络算法发现智能体

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