提出自适应标准形式方法,解决等变神经网络中的不连续问题。
Adaptive Canonicalization with Application to Invariant Anisotropic Geometric Networks
- 根据网络预测置信度动态选择输入的标准形式
- 在分子、蛋白质和点云分类任务中性能优于三种主流方法
- 适合需要稳定性和泛化能力的等变学习场景
标准形式化是等变机器学习中的常用策略,通过将每个输入映射到标准形式来强制神经网络的对称性。然而,该方法常引入不连续性,影响训练稳定性、限制泛化能力,并使通用逼近定理复杂化。本文提出自适应标准形式化框架,其标准形式同时依赖输入和网络。具体地,基于先验最大化的自适应标准形式选择使网络预测置信度最高的输入形式。我们证明该构造可得到连续且保持对称性的模型,并具备通用逼近性质。提出了两个应用:(i) 解决谱图神经网络中的特征基歧义问题;(ii) 处理点云中的旋转对称性。在分子分类、蛋白质分类及点云分类任务上进行实验验证。结果表明,该方法在性能上超越数据增强、标准标准形式化和等变架构三种常见解决方案。
原文摘要 · Abstract (English)
Canonicalization is a widely used strategy in equivariant machine learning, enforcing symmetry in neural networks by mapping each input to a standard form. Yet, it often introduces discontinuities that can affect stability during training, limit generalization, and complicate universal approximation theorems. In this paper, we address this by introducing adaptive canonicalization, a general framework in which the canonicalization depends both on the input and the network. Specifically, we present the adaptive canonicalization based on prior maximization, where the standard form of the input is chosen to maximize the predictive confidence of the network. We prove that this construction yields continuous and symmetry-respecting models that admit universal approximation properties. We propose two applications of our setting: (i) resolving eigenbasis ambiguities in spectral graph neural networks, and (ii) handling rotational symmetries in point clouds. We empirically validate our methods on molecular and protein classification, as well as point cloud classification tasks. Our adaptive canonicalization outperforms the three other common solutions to equivariant machine learning: data augmentation, standard canonicalization, and equivariant architectures.
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