Clustering via kernel decomposition

Spectral clustering methods were proposed recently which rely on the eigenvalue decomposition of an affinity matrix. In this letter, the affinity matrix is created from the elements of a nonparametric density estimator and then decomposed to obtain posterior probabilities of class membership. Hyperparameters are selected using standard cross-validation methods

Similarity Learning for Provably Accurate Sparse Linear Classification

In recent years, the crucial importance of metrics in machine learning algorithms has led to an increasing interest for optimizing distance and similarity functions. Most of the state of the art focus on learning Mahalanobis distances (requiring to fulfill a constraint of positive semi-definiteness) for use in a local k-NN algorithm. However, no theoretical link is established between the learned metrics and their performance in classification. In this paper, we make use of the formal framework of good similarities introduced by Balcan et al. to design an algorithm for learning a non PSD linear similarity optimized in a nonlinear feature space, which is then used to build a global linear classifier. We show that our approach has uniform stability and derive a generalization bound on the classification error. Experiments performed on various datasets confirm the effectiveness of our approach compared to state-of-the-art methods and provide evidence that (i) it is fast, (ii) robust to overfitting and (iii) produces very sparse classifiers.Comment: Appears in Proceedings of the 29th International Conference on Machine Learning (ICML 2012

Coarse-Graining Auto-Encoders for Molecular Dynamics

Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and spatial scales involved in thermodynamic and kinetic phenomena in materials, atomistic simulations are often computationally unfeasible. Coarse-graining methods allow simulating larger systems, by reducing the dimensionality of the simulation, and propagating longer timesteps, by averaging out fast motions. Coarse-graining involves two coupled learning problems; defining the mapping from an all-atom to a reduced representation, and the parametrization of a Hamiltonian over coarse-grained coordinates. Multiple statistical mechanics approaches have addressed the latter, but the former is generally a hand-tuned process based on chemical intuition. Here we present Autograin, an optimization framework based on auto-encoders to learn both tasks simultaneously. Autograin is trained to learn the optimal mapping between all-atom and reduced representation, using the reconstruction loss to facilitate the learning of coarse-grained variables. In addition, a force-matching method is applied to variationally determine the coarse-grained potential energy function. This procedure is tested on a number of model systems including single-molecule and bulk-phase periodic simulations.Comment: 8 pages, 6 figure

Decomposing feature-level variation with Covariate Gaussian Process Latent Variable Models

The interpretation of complex high-dimensional data typically requires the use of dimensionality reduction techniques to extract explanatory low-dimensional representations. However, in many real-world problems these representations may not be sufficient to aid interpretation on their own, and it would be desirable to interpret the model in terms of the original features themselves. Our goal is to characterise how feature-level variation depends on latent low-dimensional representations, external covariates, and non-linear interactions between the two. In this paper, we propose to achieve this through a structured kernel decomposition in a hybrid Gaussian Process model which we call the Covariate Gaussian Process Latent Variable Model (c-GPLVM). We demonstrate the utility of our model on simulated examples and applications in disease progression modelling from high-dimensional gene expression data in the presence of additional phenotypes. In each setting we show how the c-GPLVM can extract low-dimensional structures from high-dimensional data sets whilst allowing a breakdown of feature-level variability that is not present in other commonly used dimensionality reduction approaches

Learning with Algebraic Invariances, and the Invariant Kernel Trick

When solving data analysis problems it is important to integrate prior knowledge and/or structural invariances. This paper contributes by a novel framework for incorporating algebraic invariance structure into kernels. In particular, we show that algebraic properties such as sign symmetries in data, phase independence, scaling etc. can be included easily by essentially performing the kernel trick twice. We demonstrate the usefulness of our theory in simulations on selected applications such as sign-invariant spectral clustering and underdetermined ICA