Graph Kernels

We present a unified framework to study graph kernels, special cases of which include the random walk (Gärtner et al., 2003; Borgwardt et al., 2005) and marginalized (Kashima et al., 2003, 2004; Mahé et al., 2004) graph kernels. Through reduction to a Sylvester equation we improve the time complexity of kernel computation between unlabeled graphs with n vertices from O(n^6) to O(n^3). We find a spectral decomposition approach even more efficient when computing entire kernel matrices. For labeled graphs we develop conjugate gradient and fixed-point methods that take O(dn^3) time per iteration, where d is the size of the label set. By extending the necessary linear algebra to Reproducing Kernel Hilbert Spaces (RKHS) we obtain the same result for d-dimensional edge kernels, and O(n^4) in the infinite-dimensional case; on sparse graphs these algorithms only take O(n^2) time per iteration in all cases. Experiments on graphs from bioinformatics and other application domains show that these techniques can speed up computation of the kernel by an order of magnitude or more. We also show that certain rational kernels (Cortes et al., 2002, 2003, 2004) when specialized to graphs reduce to our random walk graph kernel. Finally, we relate our framework to R-convolution kernels (Haussler, 1999) and provide a kernel that is close to the optimal assignment kernel of Fröhlich et al. (2006) yet provably positive semi-definite

Euclidean Distance Matrices: Essential Theory, Algorithms and Applications

Euclidean distance matrices (EDM) are matrices of squared distances between points. The definition is deceivingly simple: thanks to their many useful properties they have found applications in psychometrics, crystallography, machine learning, wireless sensor networks, acoustics, and more. Despite the usefulness of EDMs, they seem to be insufficiently known in the signal processing community. Our goal is to rectify this mishap in a concise tutorial. We review the fundamental properties of EDMs, such as rank or (non)definiteness. We show how various EDM properties can be used to design algorithms for completing and denoising distance data. Along the way, we demonstrate applications to microphone position calibration, ultrasound tomography, room reconstruction from echoes and phase retrieval. By spelling out the essential algorithms, we hope to fast-track the readers in applying EDMs to their own problems. Matlab code for all the described algorithms, and to generate the figures in the paper, is available online. Finally, we suggest directions for further research.Comment: - 17 pages, 12 figures, to appear in IEEE Signal Processing Magazine - change of title in the last revisio

Self-Supervised Learning with Lie Symmetries for Partial Differential Equations

Machine learning for differential equations paves the way for computationally efficient alternatives to numerical solvers, with potentially broad impacts in science and engineering. Though current algorithms typically require simulated training data tailored to a given setting, one may instead wish to learn useful information from heterogeneous sources, or from real dynamical systems observations that are messy or incomplete. In this work, we learn general-purpose representations of PDEs from heterogeneous data by implementing joint embedding methods for self-supervised learning (SSL), a framework for unsupervised representation learning that has had notable success in computer vision. Our representation outperforms baseline approaches to invariant tasks, such as regressing the coefficients of a PDE, while also improving the time-stepping performance of neural solvers. We hope that our proposed methodology will prove useful in the eventual development of general-purpose foundation models for PDEs

Advances in Hyperspectral Image Classification: Earth monitoring with statistical learning methods

Hyperspectral images show similar statistical properties to natural grayscale or color photographic images. However, the classification of hyperspectral images is more challenging because of the very high dimensionality of the pixels and the small number of labeled examples typically available for learning. These peculiarities lead to particular signal processing problems, mainly characterized by indetermination and complex manifolds. The framework of statistical learning has gained popularity in the last decade. New methods have been presented to account for the spatial homogeneity of images, to include user's interaction via active learning, to take advantage of the manifold structure with semisupervised learning, to extract and encode invariances, or to adapt classifiers and image representations to unseen yet similar scenes. This tutuorial reviews the main advances for hyperspectral remote sensing image classification through illustrative examples.Comment: IEEE Signal Processing Magazine, 201

Manifold Contrastive Learning with Variational Lie Group Operators

Self-supervised learning of deep neural networks has become a prevalent paradigm for learning representations that transfer to a variety of downstream tasks. Similar to proposed models of the ventral stream of biological vision, it is observed that these networks lead to a separation of category manifolds in the representations of the penultimate layer. Although this observation matches the manifold hypothesis of representation learning, current self-supervised approaches are limited in their ability to explicitly model this manifold. Indeed, current approaches often only apply augmentations from a pre-specified set of "positive pairs" during learning. In this work, we propose a contrastive learning approach that directly models the latent manifold using Lie group operators parameterized by coefficients with a sparsity-promoting prior. A variational distribution over these coefficients provides a generative model of the manifold, with samples which provide feature augmentations applicable both during contrastive training and downstream tasks. Additionally, learned coefficient distributions provide a quantification of which transformations are most likely at each point on the manifold while preserving identity. We demonstrate benefits in self-supervised benchmarks for image datasets, as well as a downstream semi-supervised task. In the former case, we demonstrate that the proposed methods can effectively apply manifold feature augmentations and improve learning both with and without a projection head. In the latter case, we demonstrate that feature augmentations sampled from learned Lie group operators can improve classification performance when using few labels