Nathaël Da Costa

Nathaël Da Costa, Cyrus Mostajeran, Juan-Pablo Ortega

On Euclidean spaces, the Gaussian kernel is one of the most widely used kernels in applications. It has also been used on non-Euclidean spaces, where it is known that there may be (and often are) scale parameters for which it is not positive definite. Hope remains that this kernel is positive definite for many choices of parameter. However, we show that the Gaussian kernel is not positive definite on the circle for any choice of parameter. This implies that on metric spaces in which the circle can be isometrically embedded, such as spheres, projective spaces and Grassmannians, the Gaussian kernel is not positive definite for any parameter.

Cyrus Mostajeran, Nathaël Da Costa, Graham Van Goffrier et al.

We present a geometric framework for the processing of SPD-valued data that preserves subspace structures and is based on the efficient computation of extreme generalized eigenvalues. This is achieved through the use of the Thompson geometry of the semidefinite cone. We explore a particular geodesic space structure in detail and establish several properties associated with it. Finally, we review a novel inductive mean of SPD matrices based on this geometry.

Nathael Da Costa, Cyrus Mostajeran, Juan-Pablo Ortega et al.

This work aims to prove that the classical Gaussian kernel, when defined on a non-Euclidean symmetric space, is never positive-definite for any choice of parameter. To achieve this goal, the paper develops new geometric and analytical arguments. These provide a rigorous characterization of the positive-definiteness of the Gaussian kernel, which is complete but for a limited number of scenarios in low dimensions that are treated by numerical computations. Chief among these results are the L$^{\!\scriptscriptstyle p}$-$\hspace{0.02cm}$Godement theorems (where $p = 1,2$), which provide verifiable necessary and sufficient conditions for a kernel defined on a symmetric space of non-compact type to be positive-definite. A celebrated theorem, sometimes called the Bochner-Godement theorem, already gives such conditions and is far more general in its scope, but is especially hard to apply. Beyond the connection with the Gaussian kernel, the new results in this work lay out a blueprint for the study of invariant kernels on symmetric spaces, bringing forth specific harmonic analysis tools that suggest many future applications.

Nathael Da Costa, Cyrus Mostajeran, Juan-Pablo Ortega et al.

Kernel methods are powerful tools in machine learning. Classical kernel methods are based on positive-definite kernels, which map data spaces into reproducing kernel Hilbert spaces (RKHS). For non-Euclidean data spaces, positive-definite kernels are difficult to come by. In this case, we propose the use of reproducing kernel Krein space (RKKS) based methods, which require only kernels that admit a positive decomposition. We show that one does not need to access this decomposition in order to learn in RKKS. We then investigate the conditions under which a kernel is positively decomposable. We show that invariant kernels admit a positive decomposition on homogeneous spaces under tractable regularity assumptions. This makes them much easier to construct than positive-definite kernels, providing a route for learning with kernels for non-Euclidean data. By the same token, this provides theoretical foundations for RKKS-based methods in general.

Bálint Mucsányi, Nathaël Da Costa, Philipp Hennig

In classification tasks, softmax functions are ubiquitously used as output activations to produce predictive probabilities. Such outputs only capture aleatoric uncertainty. To capture epistemic uncertainty, approximate Gaussian inference methods have been proposed. We develop a common formalism to describe such methods, which we view as outputting Gaussian distributions over the logit space. Predictives are then obtained as the expectations of the Gaussian distributions pushed forward through the softmax. However, such softmax Gaussian integrals cannot be solved analytically, and Monte Carlo (MC) approximations can be costly and noisy. We propose to replace the softmax activation by element-wise normCDF or sigmoid, which allows for the accurate sampling-free approximation of predictives. This also enables the approximation of the Gaussian pushforwards by Dirichlet distributions with moment matching. This approach entirely eliminates the runtime and memory overhead associated with MC sampling. We evaluate it combined with several approximate Gaussian inference methods (Laplace, HET, SNGP) on large- and small-scale datasets (ImageNet, CIFAR-100, CIFAR-10), demonstrating improved uncertainty quantification capabilities compared to softmax MC sampling. Our code is available at https://github.com/bmucsanyi/probit.

Nathaël Da Costa, Marvin Pförtner, Lancelot Da Costa et al.

Gaussian processes (GPs) are the most common formalism for defining probability distributions over spaces of functions. While applications of GPs are myriad, a comprehensive understanding of GP sample paths, i.e. the function spaces over which they define a probability measure, is lacking. In practice, GPs are not constructed through a probability measure, but instead through a mean function and a covariance kernel. In this paper we provide necessary and sufficient conditions on the covariance kernel for the sample paths of the corresponding GP to attain a given regularity. We use the framework of Hölder regularity as it grants particularly straightforward conditions, which simplify further in the cases of stationary and isotropic GPs. We then demonstrate that our results allow for novel and unusually tight characterisations of the sample path regularities of the GPs commonly used in machine learning applications, such as the Matérn GPs.

Nathaël Da Costa, Bálint Mucsányi, Philipp Hennig

Approximating complex probability distributions, such as Bayesian posterior distributions, is of central interest in many applications. We study the expressivity of geometric Gaussian approximations. These consist of approximations by Gaussian pushforwards through diffeomorphisms or Riemannian exponential maps. We first review these two different kinds of geometric Gaussian approximations. Then we explore their relationship to one another. We further provide a constructive proof that such geometric Gaussian approximations are universal, in that they can capture any probability distribution. Finally, we discuss whether, given a family of probability distributions, a common diffeomorphism can be found to obtain uniformly high-quality geometric Gaussian approximations for that family.