arXiv:2604.12041stat.MLcs.LG2026-04

揭示 t-SNE 可视化背后的连续极限理论,解释其分离数据的原理。

On the continuum limit of t-SNE for data visualization

论文配图:On the continuum limit of t-SNE for data visualization
图 1 · 摘自论文原文
  • 从离散图模型推导出连续变分问题,刻画 t-SNE 的吸引与排斥力机制。
  • 在二维情况下证明存在唯一光滑解和无穷多不连续解,解释可视化中任意分离现象。
  • 关联 Perona-Malik 方程,揭示其能量结构的病态性,适合研究者深入分析。

本文研究了广泛应用于数据可视化的图基算法 t-SNE 的连续极限。该算法通过最小化高维数据与低维表示间的相似性矩阵的 KL 散度来生成可视化结果。我们证明:当数据点数 $n \to \infty$ 时,在自然缩放和适用参数范围内,KL 散度一致收敛至一个连续变分问题,该问题包含非凸梯度正则项和对可视化空间概率密度大小的惩罚项,分别对应 t-SNE 中的吸引与排斥力。由于该连续变分问题缺乏凸性,适定性仅部分解决。当两维均为 1 时,问题存在唯一光滑极小解,同时存在无穷多个不连续极小解(以松弛意义解释),这与 t-SNE 在可视化中能任意分离数据的观测现象高度吻合。该能量结构与著名的病态 Perona-Malik 方程密切相关。文中提供了数值验证,初步探讨了高维情形下能量问题的脆弱性,并指出了若干未来研究方向。

原文摘要 · Abstract (English)

This work is concerned with the continuum limit of a graph-based data visualization technique called the t-Distributed Stochastic Neighbor Embedding (t-SNE), which is widely used for visualizing data in a variety of applications, but is still poorly understood from a theoretical standpoint. The t-SNE algorithm produces visualizations by minimizing the Kullback-Leibler divergence between similarity matrices representing the high dimensional data and its low dimensional representation. We prove that as the number of data points $n \to \infty$, after a natural rescaling and in applicable parameter regimes, the Kullback-Leibler divergence is consistent as the number of data points $n \to \infty$ and the similarity graph remains sparse with a continuum variational problem that involves a non-convex gradient regularization term and a penalty on the magnitude of the probability density function in the visualization space. These two terms represent the continuum limits of the attraction and repulsion forces in the t-SNE algorithm. Due to the lack of convexity in the continuum variational problem, the question of well-posedeness is only partially resolved. We show that when both dimensions are $1$, the problem admits a unique smooth minimizer, along with an infinite number of discontinuous minimizers (interpreted in a relaxed sense). This aligns well with the empirically observed ability of t-SNE to separate data in seemingly arbitrary ways in the visualization. The energy is also very closely related to the famously ill-posed Perona-Malik equation, which is used for denoising and simplifying images. We present numerical results validating the continuum limit, provide some preliminary results about the delicate nature of the limiting energetic problem in higher dimensions, and highlight several problems for future work.

t-SNE连续极限可视化变分法

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