arXiv:2505.06087cs.LG2025-05

用深度学习实现可外推的快速扩散映射,解决传统方法计算慢、无法泛化的问题。

Deep Diffusion Maps

  • 将扩散映射重构为无约束优化问题,设计神经网络直接学习嵌入
  • 在真实与合成数据集上优于经典扩散映射和Nystrom方法,支持外部点推理
  • 适合需要高效、可扩展降维且需处理新样本的机器学习场景

机器学习中的核心问题之一是降维。降维方法能缓解维度灾难,可视化高维数据,并提升大规模数据的存储与处理效率。其中最著名的非线性降维方法之一是扩散映射(Diffusion Maps)。然而,尽管其优势明显,扩散映射及其他基于核矩阵谱分解的流形学习方法仍存在缺陷:无法应用于初始数据集外的新样本、计算复杂度高、对大数据集内存开销大。本文提出通过深度学习缓解这些问题。具体地,将扩散映射嵌入重新表述为一个无约束最小化问题,并基于此构建损失函数,训练神经网络以计算嵌入,既可在训练样本内也可在外部点上执行,无需进行任何谱分解。该方法在多个真实与合成数据集上的表现与扩散映射及Nystrom方法进行了对比,验证了其有效性。

原文摘要 · Abstract (English)

One of the fundamental problems within the field of machine learning is dimensionality reduction. Dimensionality reduction methods make it possible to combat the so-called curse of dimensionality, visualize high-dimensional data and, in general, improve the efficiency of storing and processing large data sets. One of the best-known nonlinear dimensionality reduction methods is Diffusion Maps. However, despite their virtues, both Diffusion Maps and many other manifold learning methods based on the spectral decomposition of kernel matrices have drawbacks such as the inability to apply them to data outside the initial set, their computational complexity, and high memory costs for large data sets. In this work, we propose to alleviate these problems by resorting to deep learning. Specifically, a new formulation of Diffusion Maps embedding is offered as a solution to a certain unconstrained minimization problem and, based on it, a cost function to train a neural network which computes Diffusion Maps embedding -- both inside and outside the training sample -- without the need to perform any spectral decomposition. The capabilities of this approach are compared on different data sets, both real and synthetic, with those of Diffusion Maps and the Nystrom method.

降维深度学习扩散映射神经网络

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