Out-of-sample generalizations for supervised manifold learning for classification

Supervised manifold learning methods for data classification map data samples residing in a high-dimensional ambient space to a lower-dimensional domain in a structure-preserving way, while enhancing the separation between different classes in the learned embedding. Most nonlinear supervised manifold learning methods compute the embedding of the manifolds only at the initially available training points, while the generalization of the embedding to novel points, known as the out-of-sample extension problem in manifold learning, becomes especially important in classification applications. In this work, we propose a semi-supervised method for building an interpolation function that provides an out-of-sample extension for general supervised manifold learning algorithms studied in the context of classification. The proposed algorithm computes a radial basis function (RBF) interpolator that minimizes an objective function consisting of the total embedding error of unlabeled test samples, defined as their distance to the embeddings of the manifolds of their own class, as well as a regularization term that controls the smoothness of the interpolation function in a direction-dependent way. The class labels of test data and the interpolation function parameters are estimated jointly with a progressive procedure. Experimental results on face and object images demonstrate the potential of the proposed out-of-sample extension algorithm for the classification of manifold-modeled data sets

Transition manifolds of complex metastable systems: Theory and data-driven computation of effective dynamics

We consider complex dynamical systems showing metastable behavior but no local separation of fast and slow time scales. The article raises the question of whether such systems exhibit a low-dimensional manifold supporting its effective dynamics. For answering this question, we aim at finding nonlinear coordinates, called reaction coordinates, such that the projection of the dynamics onto these coordinates preserves the dominant time scales of the dynamics. We show that, based on a specific reducibility property, the existence of good low-dimensional reaction coordinates preserving the dominant time scales is guaranteed. Based on this theoretical framework, we develop and test a novel numerical approach for computing good reaction coordinates. The proposed algorithmic approach is fully local and thus not prone to the curse of dimension with respect to the state space of the dynamics. Hence, it is a promising method for data-based model reduction of complex dynamical systems such as molecular dynamics