Self-Supervised Laplace Approximation for Bayesian Uncertainty Quantification
Authors: Julian Rodemann, Alexander Marquard, Thomas Augustin, Michele Caprio
Organizations: Rational Intelligence Lab, CISPA Helmholtz Center for Information Security · Department of Statistics, LMU Munich · Department of Computer Science, The University of Manchester
Approximate Bayesian inference typically revolves around computing the posterior parameter distribution. In practice, however, the main object of interest is often a model's predictions rather than its parameters. In this work, we propose to bypass the parameter posterior and focus directly on approximating the posterior predictive distribution. We achieve this by drawing inspiration from self-training within self-supervised and semi-supervised learning. Essentially, we quantify a Bayesian model's predictive uncertainty by refitting on self-predicted data. The idea is strikingly simple: If a model assigns high likelihood to self-predicted data, these predictions are of low uncertainty, and vice versa. This yields a deterministic, sampling-free approximation of the posterior predictive. The modular structure of our Self-Supervised Laplace Approximation (SSLA) further allows us to plug in different prior specifications, enabling classical Bayesian sensitivity (w.r.t. prior choice) analysis. In order to bypass expensive refitting, we further introduce an approximate version of SSLA, called ASSLA. We study (A)SSLA both theoretically and empirically in regression models ranging from Bayesian linear models to Bayesian neural networks. Across a wide array of regression tasks with simulated and real-world datasets, our methods outperform classical Laplace approximations in predictive calibration while remaining computationally efficient.
Reliably quantifying predictive uncertainty is difficult for complex, high-dimensional, or misspecified models. Both fully Bayesian and bootstrap resampling methods provide principled uncertainty estimates but are often too expensive for modern machine-learning models because they require posterior sampling or repeated model refitting. We introduce Ribbon, a scalable approximation to Dirichlet-reweighted bootstrap uncertainty. Ribbon replaces repeated refitting with an influence-function linearization around a single fitted model, preserving the first-order data-reweighting structure of the Bayesian bootstrap while requiring only post-hoc linear algebra. Ribbon approximates the Bayesian-bootstrap or weighted-likelihood-bootstrap refitting target. With a general concentration parameter, Ribbon gives a calibrated Dirichlet-reweighting family whose uncertainty scale can be tuned on validation data. We show that Ribbon is asymptotically equivalent to a flat-prior Laplace approximation under correct likelihood specification and recovers the robust sandwich covariance under misspecification. Across synthetic regression, MNIST classification, and California Housing benchmarks, Ribbon provides competitive predictive performance and improved calibration in several settings while avoiding repeated model retraining.
Although the Laplace approximation offers a simple route to uncertainty quantification in deep neural networks, its reliance on inverting large Hessian matrices has motivated a range of computationally feasible low-dimensional or sparse approximations. A prominent class of such methods - sub-network Laplace approximations, constructs surrogates by restricting attention to a small subset of parameters. Existing approaches in this family typically rely on diagonal, layer-wise, or other architectural heuristics for subset selection, which ignore cross-parameter interactions and lack formal optimality guarantees. In this paper, we provide a rigorous theoretical analysis of the sub-network Laplace paradigm. We prove that all sub-network Laplace methods systematically underestimate the predictive variance of the full Laplace posterior, and that this bias decreases monotonically as the retained sub-matrix expands. Leveraging this insight, we propose two principled, analytically grounded sub-network Hessian approximations: \textit{Gradient-Laplace} selects parameters with the largest average squared gradients of the model output with respect to the parameters over a reference dataset; while \textit{Greedy-Laplace} iteratively refines this selection by accounting for off-diagonal interactions in the precision matrix. We establish theoretical guarantees characterizing their optimality properties and show that Gradient-Laplace provably outperforms existing heuristic approaches. Extensive numerical studies across diverse settings indicate that these methods perform strongly relative to existing benchmarks.
Vanilla variational inference finds an optimal approximation to the Bayesian posterior distribution, but even the exact Bayesian posterior is often not meaningful under model misspecification. We propose predictive variational inference (PVI): a general inference framework that seeks and samples from an optimal posterior density such that the resulting posterior predictive distribution is as close to the true data generating process as possible, while this closeness is measured by multiple scoring rules. By optimizing the objective, the predictive variational inference is generally not the same as, or even attempting to approximate, the Bayesian posterior, even asymptotically. Rather, we interpret it as implicit hierarchical expansion. Further, the learned posterior uncertainty detects heterogeneity of parameters among the population, enabling automatic model diagnosis. This framework applies to both likelihood-exact and likelihood-free models. We demonstrate its application in real data examples.