arXiv:2509.20950cs.LG2025-09被引 1

用解耦值注意力提升物理方程预测网络,速度超高斯过程80倍

Decoupled-Value Attention for Prior-Data Fitted Networks: GP Inference for Physical Equations

  • 设计解耦值注意力机制,仅用输入算相似度,标签单独传播
  • 5维和10维任务中验证损失降低超50%,64维电网方程误差达E-03
  • 证明注意力规则比网络结构更重要,各类模型表现可媲美Transformer

先验-数据拟合网络(PFNs)是构建物理系统快速代理模型的有前景方案,相比耗时的高斯过程(GP)推断,可通过单次前向传播替代贝叶斯推断,显著降低计算负担。然而,标准Transformer注意力在高维回归任务中表现有限。本文提出解耦值注意力(DVA),其灵感来自高斯过程的性质:函数空间由输入核完全表征,预测均值为训练目标的加权和。DVA仅通过输入计算相似度,标签则通过值单独传播,从而模拟GP更新且无需显式核函数。实验表明,PFN的主干架构具有不变性,关键在于注意力机制而非结构本身。具体结果:(a) 局部注意力在多维度设置下持续降低样本外验证损失,5维与10维场景下损失降幅超50%;(b) 注意力作用远超主干选择,基于CNN、RNN和LSTM的PFN性能可与Transformer相当。所提方法在64维电力潮流方程逼近中实现均方误差约E-03,速度比精确GP推断快80倍以上。

原文摘要 · Abstract (English)

Prior-data fitted networks (PFNs) are a promising alternative to time-consuming Gaussian process (GP) inference for creating fast surrogates of physical systems. PFN reduces the computational burden of GP-training by replacing Bayesian inference in GP with a single forward pass of a learned prediction model. However, with standard Transformer attention, PFNs show limited effectiveness on high-dimensional regression tasks. We introduce Decoupled-Value Attention (DVA)-- motivated by the GP property that the function space is fully characterized by the kernel over inputs and the predictive mean is a weighted sum of training targets. DVA computes similarities from inputs only and propagates labels solely through values. Thus, the proposed DVA mirrors the GP update while remaining kernel-free. We demonstrate that PFNs are backbone architecture invariant and the crucial factor for scaling PFNs is the attention rule rather than the architecture itself. Specifically, our results demonstrate that (a) localized attention consistently reduces out-of-sample validation loss in PFNs across different dimensional settings, with validation loss reduced by more than 50% in five- and ten-dimensional cases, and (b) the role of attention is more decisive than the choice of backbone architecture, showing that CNN, RNN and LSTM-based PFNs can perform at par with their Transformer-based counterparts. The proposed PFNs provide 64-dimensional power flow equation approximations with a mean absolute error of the order of E-03, while being over 80x faster than exact GP inference.

物理建模注意力机制高效推断神经网络

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