arXiv:2603.16849cs.LG2026-03被引 4

提出可扩展的图神经算子GIST,解决几何编码与对称性矛盾问题。

GIST: Gauge-Invariant Spectral Transformers for Scalable Graph Neural Operators

  • 用近似谱嵌入的内积设计注意力机制,保持规范不变性
  • 实现端到端线性复杂度,支持超大规模网格(75万节点)
  • 首次证明离散化不匹配误差有界,适合跨分辨率建模

在非规则网格上的神经算子面临根本性矛盾:谱位置编码虽能捕捉几何结构,但需三次方复杂度的特征分解,并因数值求解器引入人为偏差,破坏规范不变性;现有高效近似方法则主动牺牲对称性。两者均导致离散化不变性失效:模型无法在同域不同网格分辨率间迁移,也难以在结构相似的图之间推广。本文提出GIST(规范不变谱变换器),通过限制注意力为高效近似谱嵌入的成对内积,解决了这一矛盾。我们证明这些内积能精确估计一个完全规范不变的图核,且整体复杂度为端到端O(N)。同时建立了规范不变性与有界失配误差的离散化不变学习之间的形式关联。据我们所知,GIST是首个具有可证明离散化失配界的大规模图神经算子。实验表明,GIST在AirfRANS、ShapeNet-Car、DrivAerNet和DrivAerNet++网格基准上达到新标杆(最大75万节点),并在标准图基准上匹配强基线(如PPI数据集微F1达99.50%)。

原文摘要 · Abstract (English)

Neural operators on irregular meshes face a fundamental tension. Spectral positional encodings, the natural choice for capturing geometry, require cubic-complexity eigendecomposition and inadvertently break gauge invariance through numerical solver artifacts; existing efficient approximations sacrifice gauge symmetry by design. Both failure modes break discretization invariance: models fail to transfer across mesh resolutions of the same domain, and similarly across different graphs of related structure in inductive settings. We propose GIST (Gauge-Invariant Spectral Transformer), a scalable neural operator that resolves this tension by restricting attention to pairwise inner products of efficient approximate spectral embeddings. We prove these inner products estimate an exactly gauge-invariant graph kernel at end-to-end $\mathcal{O}(N)$ complexity, and establish a formal connection between gauge invariance and discretization-invariant learning with bounded mismatch error. To our knowledge, GIST is the first scalable graph neural operator with a provable discretization-mismatch bound. Empirically, GIST sets state-of-the-art on the AirfRANS, ShapeNet-Car, DrivAerNet, and DrivAerNet++ mesh benchmarks (up to 750K nodes), and additionally matches strong baselines on standard graph benchmarks (e.g., 99.50% micro-F1 on PPI).

图神经网络神经算子规范不变性谱方法

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