In recent years, spectral clustering has become one of the most popular modern clustering algorithms. It is simple to implement, can be solved efficiently by standard linear algebra software, and very often outperforms traditional clustering algorithms such as the k-means algorithm. On the first glance spectral clustering appears slightly mysterious, and it is not obvious to see why it works at all and what it really does. The goal of this tutorial is to give some intuition on those questions. We describe different graph Laplacians and their basic properties, present the most common spectral clustering algorithms, and derive those algorithms from scratch by several different approaches. Advantages and disadvantages of the different spectral clustering algorithms are discussed.

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A tutorial on spectral clustering

Today's Web-enabled deluge of electronic data calls for automated methods of data analysis. Machine learning provides these, developing methods that can automatically detect patterns in data and then use the uncovered patterns to predict future data. This textbook offers a comprehensive and self-contained introduction to the field of machine learning, based on a unified, probabilistic approach. The coverage combines breadth and depth, offering necessary background material on such topics as probability, optimization, and linear algebra as well as discussion of recent developments in the field, including conditional random fields, L1 regularization, and deep learning. The book is written in an informal, accessible style, complete with pseudo-code for the most important algorithms. All topics are copiously illustrated with color images and worked examples drawn from such application domains as biology, text processing, computer vision, and robotics. Rather than providing a cookbook of different heuristic methods, the book stresses a principled model-based approach, often using the language of graphical models to specify models in a concise and intuitive way. Almost all the models described have been implemented in a MATLAB software package--PMTK (probabilistic modeling toolkit)--that is freely available online. The book is suitable for upper-level undergraduates with an introductory-level college math background and beginning graduate students.

Machine Learning : A Probabilistic Perspective

Can machine learning deliver AI? Theoretical results, inspiration from the brain and cognition, as well as machine learning experiments suggest that in order to learn the kind of complicated functions that can represent high-level abstractions (e.g. in vision, language, and other AI-level tasks), one would need deep architectures. Deep architectures are composed of multiple levels of non-linear operations, such as in neural nets with many hidden layers, graphical models with many levels of latent variables, or in complicated propositional formulae re-using many sub-formulae. Each level of the architecture represents features at a different level of abstraction, defined as a composition of lower-level features. Searching the parameter space of deep architectures is a difficult task, but new algorithms have been discovered and a new sub-area has emerged in the machine learning community since 2006, following these discoveries. Learning algorithms such as those for Deep Belief Networks and other related unsupervised learning algorithms have recently been proposed to train deep architectures, yielding exciting results and beating the state-of-the-art in certain areas. Learning Deep Architectures for AI discusses the motivations for and principles of learning algorithms for deep architectures. By analyzing and comparing recent results with different learning algorithms for deep architectures, explanations for their success are proposed and discussed, highlighting challenges and suggesting avenues for future explorations in this area.

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Learning Deep Architectures for AI

One of the central problems in machine learning and pattern recognition is to develop appropriate representations for complex data. We consider the problem of constructing a representation for data lying on a low-dimensional manifold embedded in a high-dimensional space. Drawing on the correspondence between the graph Laplacian, the Laplace Beltrami operator on the manifold, and the connections to the heat equation, we propose a geometrically motivated algorithm for representing the high-dimensional data. The algorithm provides a computationally efficient approach to nonlinear dimensionality reduction that has locality-preserving properties and a natural connection to clustering. Some potential applications and illustrative examples are discussed.

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Laplacian Eigenmaps for dimensionality reduction and data representation

In the field of machine learning, semi-supervised learning (SSL) occupies the middle ground, between supervised learning (in which all training examples are labeled) and unsupervised learning (in which no label data are given). Interest in SSL has increased in recent years, particularly because of application domains in which unlabeled data are plentiful, such as images, text, and bioinformatics. This first comprehensive overview of SSL presents state-of-the-art algorithms, a taxonomy of the field, selected applications, benchmark experiments, and perspectives on ongoing and future research. Semi-Supervised Learning first presents the key assumptions and ideas underlying the field: smoothness, cluster or low-density separation, manifold structure, and transduction. The core of the book is the presentation of SSL methods, organized according to algorithmic strategies. After an examination of generative models, the book describes algorithms that implement the low-density separation assumption, graph-based methods, and algorithms that perform two-step learning. The book then discusses SSL applications and offers guidelines for SSL practitioners by analyzing the results of extensive benchmark experiments. Finally, the book looks at interesting directions for SSL research. The book closes with a discussion of the relationship between semi-supervised learning and transduction. Adaptive Computation and Machine Learning series

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Semi-Supervised Learning

In this letter, we show a direct relation between spectral embedding methods and kernel principal components analysis and how both are special cases of a more general learning problem: learning the principal eigenfunctions of an operator defined from a kernel and the unknown data-generating density. Whereas spectral embedding methods provided only coordinates for the training points, the analysis justifies a simple extension to out-of-sample examples (the Nystrom formula) for multidimensional scaling (MDS), spectral clustering, Laplacian eigenmaps, locally linear embedding (LLE), and Isomap. The analysis provides, for all such spectral embedding methods, the definition of a loss function, whose empirical average is minimized by the traditional algorithms. The asymptotic expected value of that loss defines a generalization performance and clarifies what these algorithms are trying to learn. Experiments with LLE, Isomap, spectral clustering, and MDS show that this out-of-sample embedding formula generalizes well, with a level of error comparable to the effect of small perturbations of the training set on the embedding.

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Learning Eigenfunctions Links Spectral Embedding and Kernel PCA

In this paper, we show a direct equivalence between spectral clustering and kernel PCA, and how both are special cases of a more general learning problem, that of learning the principal eigenfunctions of a kernel, when the functions are from a function space whose scalar product is defined with respect to a density model. This defines a natural mapping for new data points, for methods that only provided an embedding, such as spectral clustering and Laplacian eigenmaps. The analysis hinges on a notion of generalization for embedding algorithms based on the estimation of underlying eigenfunctions, and suggests ways to improve this generalization by smoothing the data empirical distribution.

http://www.cirano.qc.ca/files/publications/2003s-19.pdf

Spectral Clustering and Kernel PCA are Learning Eigenfunctions

In this chapter, we study and put under a common framework a number of non-linear dimensionality reduction methods, such as Locally Linear Embedding, Isomap, Laplacian eigenmaps and kernel PCA, which are based on performing an eigen-decomposition (hence the name “spectral”). That framework also includes classical methods such as PCA and metric multidimensional scaling (MDS). It also includes the data transformation step used in spectral clustering. We show that in all of these cases the learning algorithm estimates the principal eigenfunctions of an operator that depends on the unknown data density and on a kernel that is not necessarily positive semi-definite. This helps generalizing some of these algorithms so as to predict an embedding for out-of-sample examples without having to retrain the model. It also makes it more transparent what these algorithm are minimizing on the empirical data and gives a corresponding notion of generalization error.

http://www.cirano.qc.ca/pdf/publications/2004s-27.pdf

Spectral Dimensionality Reduction

In this paper, we study and put under a common framework a number of non-linear dimensionality reduction methods, such as Locally Linear Embedding, Isomap, Laplacian Eigenmaps and kernel PCA, which are based on performing an eigen-decomposition (hence the name 'spectral'). That framework also includes classical methods such as PCA and metric multidimensional scaling (MDS). It also includes the data transformation step used in spectral clustering. We show that in all of these cases the learning algorithm estimates the principal eigenfunctions of an operator that depends on the unknown data density and on a kernel that is not necessarily positive semi-definite. This helps to generalize some of these algorithms so as to predict an embedding for out-of-sample examples without having to retrain the model. It also makes it more transparent what these algorithm are minimizing on the empirical data and gives a corresponding notion of generalization error. Dans cet article, nous etudions et developpons un cadre unifie pour un certain nombre de methodes non lineaires de reduction de dimensionalite, telles que LLE, Isomap, LE (Laplacian Eigenmap) et ACP a noyaux, qui font de la decomposition en valeurs propres (d'ou le nom "spectral""). Ce cadre inclut egalement des methodes classiques telles que l'ACP et l'echelonnage multidimensionnel metrique (MDS). Il inclut aussi l'etape de transformation de donnees utilisee dans l'agregation spectrale. Nous montrons que, dans tous les cas, l'algorithme d'apprentissage estime les fonctions propres principales d'un operateur qui depend de la densite inconnue de donnees et d'un noyau qui n'est pas necessairement positif semi-defini. Ce cadre aide a generaliser certains modeles pour predire les coordonnees des exemples hors-echantillons sans avoir a reentrainer le modele. Il aide egalement a rendre plus transparent ce que ces algorithmes minimisent sur les donnees empiriques et donne une notion correspondante d'erreur de generalisation."

Jean-François Paiement

Papers

Learning Eigenfunctions Links Spectral Embedding and Kernel PCA

Spectral Clustering and Kernel PCA are Learning Eigenfunctions

Spectral Dimensionality Reduction

Spectral Dimensionality Reduction