Mathias Trabs

Sebastian Bieringer, Gregor Kasieczka, Maximilian F. Steffen et al.

MALA is a popular gradient-based Markov chain Monte Carlo method to access the Gibbs-posterior distribution. Stochastic MALA (sMALA) scales to large data sets, but changes the target distribution from the Gibbs-posterior to a surrogate posterior which only exploits a reduced sample size. We introduce a corrected stochastic MALA (csMALA) with a simple correction term for which distance between the resulting surrogate posterior and the original Gibbs-posterior decreases in the full sample size while retaining scalability. In a nonparametric regression model, we prove a PAC-Bayes oracle inequality for the surrogate posterior. Uncertainties can be quantified by sampling from the surrogate posterior. Focusing on Bayesian neural networks, we analyze the diameter and coverage of credible balls for shallow neural networks and we show optimal contraction rates for deep neural networks. Our credibility result is independent of the correction and can also be applied to the standard Gibbs-posterior. A simulation study in a high-dimensional parameter space demonstrates that an estimator drawn from csMALA based on its surrogate Gibbs-posterior indeed exhibits these advantages in practice.

Stephan Eckstein, Armin Iske, Mathias Trabs

In a high-dimensional regression framework, we study consequences of the naive two-step procedure where first the dimension of the input variables is reduced and second, the reduced input variables are used to predict the output variable with kernel regression. In order to analyze the resulting regression errors, a novel stability result for kernel regression with respect to the Wasserstein distance is derived. This allows us to bound errors that occur when perturbed input data is used to fit the regression function. We apply the general stability result to principal component analysis (PCA). Exploiting known estimates from the literature on both principal component analysis and kernel regression, we deduce convergence rates for the two-step procedure. The latter turns out to be particularly useful in a semi-supervised setting.

Sebastian Bieringer, Sascha Diefenbacher, Gregor Kasieczka et al.

Recently, combinations of generative and Bayesian machine learning have been introduced in particle physics for both fast detector simulation and inference tasks. These neural networks aim to quantify the uncertainty on the generated distribution originating from limited training statistics. The interpretation of a distribution-wide uncertainty however remains ill-defined. We show a clear scheme for quantifying the calibration of Bayesian generative machine learning models. For a Continuous Normalizing Flow applied to a low-dimensional toy example, we evaluate the calibration of Bayesian uncertainties from either a mean-field Gaussian weight posterior, or Monte Carlo sampling network weights, to gauge their behaviour on unsteady distribution edges. Well calibrated uncertainties can then be used to roughly estimate the number of uncorrelated truth samples that are equivalent to the generated sample and clearly indicate data amplification for smooth features of the distribution.

Lea Kunkel, Mathias Trabs

The empirical success of Generative Adversarial Networks (GANs) caused an increasing interest in theoretical research. The statistical literature is mainly focused on Wasserstein GANs and generalizations thereof, which especially allow for good dimension reduction properties. Statistical results for Vanilla GANs, the original optimization problem, are still rather limited and require assumptions such as smooth activation functions and equal dimensions of the latent space and the ambient space. To bridge this gap, we draw a connection from Vanilla GANs to the Wasserstein distance. By doing so, existing results for Wasserstein GANs can be extended to Vanilla GANs. In particular, we obtain an oracle inequality for Vanilla GANs in Wasserstein distance. The assumptions of this oracle inequality are designed to be satisfied by network architectures commonly used in practice, such as feedforward ReLU networks. By providing a quantitative result for the approximation of a Lipschitz function by a feedforward ReLU network with bounded Hölder norm, we conclude a rate of convergence for Vanilla GANs as well as Wasserstein GANs as estimators of the unknown probability distribution.

Sebastian Bieringer, Gregor Kasieczka, Maximilian F. Steffen et al.

Uncertainty estimation is a key issue when considering the application of deep neural network methods in science and engineering. In this work, we introduce a novel algorithm that quantifies epistemic uncertainty via Monte Carlo sampling from a tempered posterior distribution. It combines the well established Metropolis Adjusted Langevin Algorithm (MALA) with momentum-based optimization using Adam and leverages a prolate proposal distribution, to efficiently draw from the posterior. We prove that the constructed chain admits the Gibbs posterior as invariant distribution and approximates this posterior in total variation distance. Furthermore, we demonstrate the efficiency of the resulting algorithm and the merit of the proposed changes on a state-of-the-art classifier from high-energy particle physics.

Lea Kunkel, Mathias Trabs

Flow Matching has recently gained attention in generative modeling as a simple and flexible alternative to diffusion models, the current state of the art. While existing statistical guarantees adapt tools from the analysis of diffusion models, we take a different perspective by connecting Flow Matching to kernel density estimation. We first verify that the kernel density estimator matches the optimal rate of convergence in Wasserstein distance up to logarithmic factors, improving existing bounds for the Gaussian kernel. Based on this result, we prove that for sufficiently large networks, Flow Matching also achieves the optimal rate up to logarithmic factors, providing a theoretical foundation for the empirical success of this method. Finally, we provide a first justification of Flow Matching's effectiveness in high-dimensional settings by showing that rates improve when the target distribution lies on a lower-dimensional linear subspace.