基于相对冯诺依曼熵自动选择最优图,实现无监督聚类与降维。
Noncommutative Model Selection for Data Clustering and Dimension Reduction Using Relative von Neumann Entropy
- 通过最大化热算子的相对冯诺依曼熵筛选最佳数据图结构。
- 在非平凡几何拓扑数据上聚类效果优于k-means,无需预设簇数。
- 适用于复杂形状数据,适合对无监督结构发现感兴趣的读者。
我们提出两种完全数据驱动的无监督分类与降维算法,并在多个数据集上实证研究其性能,包括三维模拟数据和来自COIL-20数据集的图像。算法输入为从度量空间上均匀采样的点集,该空间嵌入于一个环境度量空间中,输出为数据的聚类或降维结果。其核心思想是构建一组自然图,并选择使特定归一化热算子的相对冯诺依曼熵最大的图。选定图后,利用图拉普拉斯矩阵的特征向量进行降维,通过其核确定数据聚类。值得注意的是,该方法无需输入邻域大小或期望聚类数,与k-means及主流谱方法(如Laplacian eigenmaps)不同。实验表明,在具有非平凡几何与拓扑结构的数据上,本聚类算法表现优于k-means,尤其适用于簇不集中于某一点的情况;降维算法在多个简单示例中也表现出良好效果。
原文摘要 · Abstract (English)
We propose a pair of completely data-driven algorithms for unsupervised classification and dimension reduction, and we empirically study their performance on a number of data sets, both simulated data in three-dimensions and images from the COIL-20 data set. The algorithms take as input a set of points sampled from a uniform distribution supported on a metric space, the latter embedded in an ambient metric space, and they output a clustering or reduction of dimension of the data. They work by constructing a natural family of graphs from the data and selecting the graph which maximizes the relative von Neumann entropy of certain normalized heat operators constructed from the graphs. Once the appropriate graph is selected, the eigenvectors of the graph Laplacian may be used to reduce the dimension of the data, and clusters in the data may be identified with the kernel of the associated graph Laplacian. Notably, these algorithms do not require information about the size of a neighborhood or the desired number of clusters as input, in contrast to popular algorithms such as $k$-means, and even more modern spectral methods such as Laplacian eigenmaps, among others. In our computational experiments, our clustering algorithm outperforms $k$-means clustering on data sets with non-trivial geometry and topology, in particular data whose clusters are not concentrated around a specific point, and our dimension reduction algorithm is shown to work well in several simple examples.
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