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Theodore Papamarkou, Maria Skoularidou, Konstantina Palla, Laurence Aitchison, Julyan Arbel, David Dunson, Maurizio Filippone, Vincent Fortuin, Philipp Hennig, Jose Miguel Hernandez Lobato, Aliaksandr Hubin, Alexander Immer, Theofanis Karaletsos, Mohammad Emtiyaz Khan, Agustinus Kristiadi, Yingzhen Li, Stephan Mandt, Christopher Nemeth, Michael A. Osborne, Tim G. J. Rudner, David Rügamer, Yee Whye Teh, Max Welling, Andrew Gordon Wilson, Ruqi Zhang

In the current landscape of deep learning research, there is a predominant emphasis on achieving high predictive accuracy in supervised tasks involving large image and language datasets. However, a broader perspective reveals a multitude of overlooked metrics, tasks, and data types, such as uncertainty, active and continual learning, and scientific data, that demand attention. Bayesian deep learning (BDL) constitutes a promising avenue, offering advantages across these diverse settings. This paper posits that BDL can elevate the capabilities of deep learning. It revisits the strengths of BDL, acknowledges existing challenges, and highlights some exciting research avenues aimed at addressing these obstacles. Looking ahead, the discussion focuses on possible ways to combine large-scale foundation models with BDL to unlock their full potential.

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Nathaël Da Costa, Marvin Pförtner, Lancelot Da Costa, Philipp Hennig

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 on, 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 H\"older regularity as it grants us 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 Mat\'ern GPs.

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Runa Eschenhagen, Alexander Immer, Richard E. Turner, Frank Schneider, Philipp Hennig

The core components of many modern neural network architectures, such as transformers, convolutional, or graph neural networks, can be expressed as linear layers with $\textit{weight-sharing}$. Kronecker-Factored Approximate Curvature (K-FAC), a second-order optimisation method, has shown promise to speed up neural network training and thereby reduce computational costs. However, there is currently no framework to apply it to generic architectures, specifically ones with linear weight-sharing layers. In this work, we identify two different settings of linear weight-sharing layers which motivate two flavours of K-FAC -- $\textit{expand}$ and $\textit{reduce}$. We show that they are exact for deep linear networks with weight-sharing in their respective setting. Notably, K-FAC-reduce is generally faster than K-FAC-expand, which we leverage to speed up automatic hyperparameter selection via optimising the marginal likelihood for a Wide ResNet. Finally, we observe little difference between these two K-FAC variations when using them to train both a graph neural network and a vision transformer. However, both variations are able to reach a fixed validation metric target in $50$-$75\%$ of the number of steps of a first-order reference run, which translates into a comparable improvement in wall-clock time. This highlights the potential of applying K-FAC to modern neural network architectures.

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Lukas Tatzel, Jonathan Wenger, Frank Schneider, Philipp Hennig

Bayesian Generalized Linear Models (GLMs) define a flexible probabilistic framework to model categorical, ordinal and continuous data, and are widely used in practice. However, exact inference in GLMs is prohibitively expensive for large datasets, thus requiring approximations in practice. The resulting approximation error adversely impacts the reliability of the model and is not accounted for in the uncertainty of the prediction. In this work, we introduce a family of iterative methods that explicitly model this error. They are uniquely suited to parallel modern computing hardware, efficiently recycle computations, and compress information to reduce both the time and memory requirements for GLMs. As we demonstrate on a realistically large classification problem, our method significantly accelerates training by explicitly trading off reduced computation for increased uncertainty.

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Nathanael Bosch, Adrien Corenflos, Fatemeh Yaghoobi, Filip Tronarp, Philipp Hennig, Simo Särkkä

Probabilistic numerical solvers for ordinary differential equations (ODEs) treat the numerical simulation of dynamical systems as problems of Bayesian state estimation. Aside from producing posterior distributions over ODE solutions and thereby quantifying the numerical approximation error of the method itself, one less-often noted advantage of this formalism is the algorithmic flexibility gained by formulating numerical simulation in the framework of Bayesian filtering and smoothing. In this paper, we leverage this flexibility and build on the time-parallel formulation of iterated extended Kalman smoothers to formulate a parallel-in-time probabilistic numerical ODE solver. Instead of simulating the dynamical system sequentially in time, as done by current probabilistic solvers, the proposed method processes all time steps in parallel and thereby reduces the span cost from linear to logarithmic in the number of time steps. We demonstrate the effectiveness of our approach on a variety of ODEs and compare it to a range of both classic and probabilistic numerical ODE solvers.

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Jonathan Schmidt, Philipp Hennig, Jörg Nick, Filip Tronarp

Inference and simulation in the context of high-dimensional dynamical systems remain computationally challenging problems. Some form of dimensionality reduction is required to make the problem tractable in general. In this paper, we propose a novel approximate Gaussian filtering and smoothing method which propagates low-rank approximations of the covariance matrices. This is accomplished by projecting the Lyapunov equations associated with the prediction step to a manifold of low-rank matrices, which are then solved by a recently developed, numerically stable, dynamical low-rank integrator. Meanwhile, the update steps are made tractable by noting that the covariance update only transforms the column space of the covariance matrix, which is low-rank by construction. The algorithm differentiates itself from existing ensemble-based approaches in that the low-rank approximations of the covariance matrices are deterministic, rather than stochastic. Crucially, this enables the method to reproduce the exact Kalman filter as the low-rank dimension approaches the true dimensionality of the problem. Our method reduces computational complexity from cubic (for the Kalman filter) to \emph{quadratic} in the state-space size in the worst-case, and can achieve \emph{linear} complexity if the state-space model satisfies certain criteria. Through a set of experiments in classical data-assimilation and spatio-temporal regression, we show that the proposed method consistently outperforms the ensemble-based methods in terms of error in the mean and covariance with respect to the exact Kalman filter. This comes at no additional cost in terms of asymptotic computational complexity.

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George E. Dahl, Frank Schneider, Zachary Nado, Naman Agarwal, Chandramouli Shama Sastry, Philipp Hennig, Sourabh Medapati, Runa Eschenhagen, Priya Kasimbeg, Daniel Suo, Juhan Bae, Justin Gilmer, Abel L. Peirson, Bilal Khan, Rohan Anil, Mike Rabbat, Shankar Krishnan, Daniel Snider, Ehsan Amid, Kongtao Chen, Chris J. Maddison, Rakshith Vasudev, Michal Badura, Ankush Garg, Peter Mattson

Training algorithms, broadly construed, are an essential part of every deep learning pipeline. Training algorithm improvements that speed up training across a wide variety of workloads (e.g., better update rules, tuning protocols, learning rate schedules, or data selection schemes) could save time, save computational resources, and lead to better, more accurate, models. Unfortunately, as a community, we are currently unable to reliably identify training algorithm improvements, or even determine the state-of-the-art training algorithm. In this work, using concrete experiments, we argue that real progress in speeding up training requires new benchmarks that resolve three basic challenges faced by empirical comparisons of training algorithms: (1) how to decide when training is complete and precisely measure training time, (2) how to handle the sensitivity of measurements to exact workload details, and (3) how to fairly compare algorithms that require hyperparameter tuning. In order to address these challenges, we introduce a new, competitive, time-to-result benchmark using multiple workloads running on fixed hardware, the AlgoPerf: Training Algorithms benchmark. Our benchmark includes a set of workload variants that make it possible to detect benchmark submissions that are more robust to workload changes than current widely-used methods. Finally, we evaluate baseline submissions constructed using various optimizers that represent current practice, as well as other optimizers that have recently received attention in the literature. These baseline results collectively demonstrate the feasibility of our benchmark, show that non-trivial gaps between methods exist, and set a provisional state-of-the-art for future benchmark submissions to try and surpass.

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Nathanael Bosch, Philipp Hennig, Filip Tronarp

Probabilistic solvers provide a flexible and efficient framework for simulation, uncertainty quantification, and inference in dynamical systems. However, like standard solvers, they suffer performance penalties for certain stiff systems, where small steps are required not for reasons of numerical accuracy but for the sake of stability. This issue is greatly alleviated in semi-linear problems by the probabilistic exponential integrators developed in this paper. By including the fast, linear dynamics in the prior, we arrive at a class of probabilistic integrators with favorable properties. Namely, they are proven to be L-stable, and in a certain case reduce to a classic exponential integrator -- with the added benefit of providing a probabilistic account of the numerical error. The method is also generalized to arbitrary non-linear systems by imposing piece-wise semi-linearity on the prior via Jacobians of the vector field at the previous estimates, resulting in probabilistic exponential Rosenbrock methods. We evaluate the proposed methods on multiple stiff differential equations and demonstrate their improved stability and efficiency over established probabilistic solvers. The present contribution thus expands the range of problems that can be effectively tackled within probabilistic numerics.

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