Theoretical and Practical Advances in Hierarchical Bayesian Deep Learning Methodology

The practical adoption of sampling-based inference (SAI) in Bayesian neural networks (BNNs) remains limited, partly due to persistent misconceptions about the feasibility and efficiency of sampling. This position paper argues that SAI has achieved computational parity with optimization-based methods and is at the verge of superseding such methods for effective and efficient inference in BNNs. This development should be in the interest of the whole community, promoting BNNs as a principled paradigm with its long-standing yet unfulfilled promise of providing principled uncertainty quantification for neural networks. SAI can even do more -- yielding superior prediction performance through model averaging, serving as the foundation for a plethora of possible downstream tasks, and providing crucial insights into the landscape of BNNs. In order to make such a change happen and unfold the potential of sampling, overcoming current misconceptions is a necessary first step. The next step is to realign research efforts toward addressing remaining challenges in SAI. In particular, the community must focus on two core problems: sufficient exploration of the posterior landscape and high-fidelity distillation of posterior samples for efficient downstream inference. By addressing conceptual and practical obstacles, we can unlock the full potential of SAI and establish it as a central tool in Bayesian deep learning.

Reliable uncertainty quantification (UQ) is essential for deploying neural networks in scientific and high-stakes applications, but full Bayesian inference over the network parameters is computationally infeasible. We propose a low-rank generalized Laplace approximation for neural-network UQ based on a small number of data-informed curvature directions. Starting from a generalized Bayesian posterior defined through an empirical loss, we construct a local Gaussian approximation around a pretrained set of weights in this active curvature subspace. The posterior variances in the retained subspace are available in closed form, and the prior variance is calibrated by an empirical Bayes procedure. The generalized Bayesian formulation allows us to compare two posterior scalings: the standard Bayesian scaling associated with the summed negative log likelihood, and a mean-loss scaling in which the empirical loss is normalized by the number of data. A central finding is that the standard scaling induces a data-size dependent contraction of the posterior variance in the leading active directions. In regression problems, this can force the low-rank framework to retain additional weak-curvature directions in order to achieve nominal coverage of calibration data. When posterior samples are propagated through the non-linear network, these additional directions can degrade the coherence of the predictive intervals and shift the posterior predictive mean away from the pretrained model. In contrast, the generalized mean-loss scaling yields a more stable, lower dimensional active subspace and produces calibrated, coherent predictive confidence intervals. These results indicate that generalized Laplace active subspaces provide a practical and scalable route to calibrated uncertainty quantification in neural networks.

A central aim of deep learning theory is to characterize how neural networks make predictions in the regime of simultaneously large model and training set size. Since the limits of diverging number of model parameters and dataset size do not commute it is not clear a priori what limits exist. In this work, we shed new light on these questions by studying Bayesian inference in deep non-linear MLPs in the regime where the number of training samples ($P$), the input dimension ($N_0$), the hidden layer width ($N$), and the number of hidden layers ($L$) can all be large. We build on the Neural Covariance SDE (Li et al., 2022) to analyze predictive posteriors in the regime where $LP/N\inΘ(1)$, playing the role of an effective network depth. Our framework covers both smooth and ReLU activation functions and applies to arbitrary temperature. We find to first order in $LP/N$ a simple criterion for which data generating processes benefit from depth in the sense that larger $LP/N$ increases the Bayesian model evidence. We also give a novel derivation of a prior result from the physics literature that at least to first order in $LP/N$, the Bayesian predictive posterior is remarkably simple and is simply equivalent to that of a data-dependent kernel method.