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Probabilistic Methods · Bayesian Models and Methods

Yanhao Zhang, Zhihan Zhu, Yong Xia

This paper introduces a novel prior called Diversified Block Sparse Prior to characterize the widespread block sparsity phenomenon in real-world data. By allowing diversification on intra-block variance and inter-block correlation matrices, we effectively address the sensitivity issue of existing block sparse learning methods to pre-defined block information, which enables adaptive block estimation while mitigating the risk of overfitting. Based on this, a diversified block sparse Bayesian learning method (DivSBL) is proposed, utilizing EM algorithm and dual ascent method for hyperparameter estimation. Moreover, we establish the global and local optimality theory of our model. Experiments validate the advantages of DivSBL over existing algorithms.

Probabilistic Methods

Matthew Chan, Maria Molina, Chris Metzler

Estimating and disentangling epistemic uncertainty, uncertainty that is reducible with more training data, and aleatoric uncertainty, uncertainty that is inherent to the task at hand, is critically important when applying machine learning to high-stakes applications such as medical imaging and weather forecasting. Conditional diffusion models' breakthrough ability to accurately and efficiently sample from the posterior distribution of a dataset now makes uncertainty estimation conceptually straightforward: One need only train and sample from a large ensemble of diffusion models. Unfortunately, training such an ensemble becomes computationally intractable as the complexity of the model architecture grows. In this work we introduce a new approach to ensembling, hyper-diffusion models (HyperDM), which allows one to accurately estimate both epistemic and aleatoric uncertainty with a single model. Unlike existing single-model uncertainty methods like Monte-Carlo dropout and Bayesian neural networks, HyperDM offers prediction accuracy on par with, and in some cases superior to, multi-model ensembles. Furthermore, our proposed approach scales to modern network architectures such as Attention U-Net and yields more accurate uncertainty estimates compared to existing methods. We validate our method on two distinct real-world tasks: x-ray computed tomography reconstruction and weather temperature forecasting.

Probabilistic Methods · Bayesian Models and Methods

Luckeciano Carvalho Melo, Panagiotis Tigas, Alessandro Abate, Yarin Gal

Leveraging human preferences for steering the behavior of Large Language Models (LLMs) has demonstrated notable success in recent years. Nonetheless, data selection and labeling are still a bottleneck for these systems, particularly at large scale. Hence, selecting the most informative points for acquiring human feedback may considerably reduce the cost of preference labeling and unleash the further development of LLMs. Bayesian Active Learning provides a principled framework for addressing this challenge and has demonstrated remarkable success in diverse settings. However, previous attempts to employ it for Preference Modeling did not meet such expectations. In this work, we identify that naive epistemic uncertainty estimation leads to the acquisition of redundant samples. We address this by proposing the Bayesian Active Learner for Preference Modeling (BAL-PM), a novel stochastic acquisition policy that not only targets points of high epistemic uncertainty according to the preference model but also seeks to maximize the entropy of the acquired prompt distribution in the feature space spanned by the employed LLM. Notably, our experiments demonstrate that BAL-PM requires 33\% to 68\% fewer preference labels in two popular human preference datasets and exceeds previous stochastic Bayesian acquisition policies.

Probabilistic Methods · Bayesian Models and Methods

Trevor Campbell

Bayesian coresets speed up posterior inference in the large-scale data regime by approximating the full-data log-likelihood function with a surrogate log-likelihood based on a small, weighted subset of the data. But while Bayesian coresets and methods for construction are applicable in a wide range of models, existing theoretical analysis of the posterior inferential error incurred by coreset approximations only apply in restrictive settings---i.e., exponential family models, or models with strong log-concavity and smoothness assumptions. This work presents general upper and lower bounds on the Kullback-Leibler (KL) divergence of coreset approximations that reflect the full range of applicability of Bayesian coresets. The lower bounds require only mild model assumptions typical of Bayesian asymptotic analyses, while the upper bounds require the log-likelihood functions to satisfy a generalized subexponentiality criterion that is weaker than conditions used in earlier work. The lower bounds are applied to obtain fundamental limitations on the quality of coreset approximations, and to provide a theoretical explanation for the previously-observed poor empirical performance of importance sampling-based construction methods. The upper bounds are used to analyze the performance of recent subsample-optimize methods. The flexibility of the theory is demonstrated in validation experiments involving multimodal, unidentifiable, heavy-tailed Bayesian posterior distributions.

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Nicholas Krämer, Pablo Moreno-Muñoz, Hrittik Roy, Søren Hauberg

Tuning scientific and probabilistic machine learning models - for example, partial differential equations, Gaussian processes, or Bayesian neural networks - often relies on evaluating functions of matrices whose size grows with the data set or the number of parameters.While the state-of-the-art for _evaluating_ these quantities is almost always based on Lanczos and Arnoldi iterations, the present work is the first to explain how to _differentiate_ these workhorses of numerical linear algebra efficiently.To get there, we derive previously unknown adjoint systems for Lanczos and Arnoldi iterations, implement them in JAX, and show that the resulting code can compete with Diffrax when it comes to differentiating PDEs, GPyTorch for selecting Gaussian process models and beats standard factorisation methods for calibrating Bayesian neural networks.All this is achieved without any problem-specific code optimisation.Find the code at [link redacted] and install the library with *pip install [redacted]*.

Probabilistic Methods · Gaussian Processes

Yunyue Wei, Vincent Zhuang, Saraswati Soedarmadji, Yanan Sui

Bayesian optimization is an effective technique for black-box optimization, but its applicability is typically limited to low-dimensional and small-budget problems due to the cubic complexity of computing the Gaussian process (GP) surrogate. While various approximate GP models have been employed to scale Bayesian optimization to larger sample sizes, most suffer from overly-smooth estimation and focus primarily on problems that allow for large online samples. In this work, we argue that Bayesian optimization algorithms with sparse GPs can more efficiently allocate their representational power to relevant regions of the search space. To achieve this, we propose focalized GP, which leverages a novel variational loss function to achieve stronger local prediction, as well as FocalBO, which hierarchically optimizes the focalized GP acquisition function over progressively smaller search spaces. Experimental results demonstrate that FocalBO can efficiently leverage large amounts of offline and online data to achieve state-of-the-art performance on robot morphology design and to control a 585-dimensional musculoskeletal system.

Probabilistic Methods · Bayesian Models and Methods

Yibin Wang, Haizhou Shi, Ligong Han, Dimitris Metaxas, Hao Wang

Large Language Models (LLMs) often suffer from overconfidence during inference, particularly when adapted to downstream domain-specific tasks with limited data. Previous work addresses this issue by employing approximate Bayesian estimation after the LLMs are trained, enabling them to quantify uncertainty. However, such post-training approaches' performance is severely limited by the parameters learned during training. In this paper, we go beyond post-training Bayesianization and propose Bayesian Low-Rank Adaptation by Backpropagation (BLoB), an algorithm that continuously and jointly adjusts both the mean and covariance of LLM parameters throughout the whole fine-tuning process. Our empirical results verify the effectiveness of BLoB in terms of generalization and uncertainty estimation, when evaluated on both in-distribution and out-of-distribution data.

Probabilistic Methods · Bayesian Models and Methods

Matthew Dowling, Yuan Zhao, Memming Park

State-space graphical models and the variational autoencoder framework provide a principled apparatus for learning dynamical systems from data. State-of-the-art probabilistic approaches are often able to scale to large problems at the cost of flexibility of the variational posterior or expressivity of the dynamics model. However, those consolidations can be detrimental if the ultimate goal is to learn a generative model capable of explaining the spatiotemporal structure of the data and making accurate forecasts. We introduce a low-rank structured variational autoencoding framework for nonlinear Gaussian state-space graphical models capable of capturing dense covariance structures that are important for learning dynamical systems with predictive capabilities. Our inference algorithm exploits the covariance structures that arise naturally from sample based approximate Gaussian message passing and low-rank amortized posterior updates -- effectively performing approximate variational smoothing with time complexity scaling linearly in the state dimensionality. In comparisons with other deep state-space model architectures our approach consistently demonstrates the ability to learn a more predictive generative model. Furthermore, when applied to neural physiological recordings, our approach is able to learn a dynamical system capable of forecasting population spiking and behavioral correlates from a small portion of single trials.

Probabilistic Methods

Daniela de Albuquerque, John Pearson

Beyond estimating parameters of interest from data, one of the key goals of statistical inference is to properly quantify uncertainty in these estimates. In Bayesian inference, this uncertainty is provided by the posterior distribution, the computation of which typically involves an intractable high-dimensional integral. Among available approximation methods, sampling-based approaches come with strong theoretical guarantees but scale poorly to large problems, while variational approaches scale well but offer few theoretical guarantees. In particular, variational methods are known to produce overconfident estimates of posterior uncertainty and are typically non-identifiable, with many latent variable configurations generating equivalent predictions. Here, we address these challenges by showing how diffusion-based models (DBMs), which have recently produced state-of-the-art performance in generative modeling tasks, can be repurposed for performing calibrated, identifiable Bayesian inference. By exploiting a previously established connection between the stochastic and probability flow ordinary differential equations (pfODEs) underlying DBMs, we derive a class of models, \emph{inflationary flows,} that uniquely and deterministically map high-dimensional data to a lower-dimensional Gaussian distribution via ODE integration. This map is both invertible and neighborhood-preserving, with controllable numerical error, with the result that uncertainties in the data are correctly propagated to the latent space. We demonstrate how such maps can be learned via standard DBM training using a novel noise schedule and are effective at both preserving and reducing intrinsic data dimensionality. The result is a class of highly expressive generative models, uniquely defined on a low-dimensional latent space, that afford principled Bayesian inference.

Probabilistic Methods · Bayesian Models and Methods

Antoine Picard, Roman Moscoviz, Benjamin Guedj

PAC-Bayes learning is a comprehensive setting for (i) studying the generalisation ability of learning algorithms and (ii) deriving new learning algorithms by optimising a generalisation bound. However, optimising generalisation bounds might not always be viable for tractable or computational reasons, or both. For example, iteratively querying the empirical risk might prove computationally expensive.In response, we introduce a novel principled strategy for building an iterative learning algorithm via the optimisation of a sequence of surrogate training objectives, inherited from PAC-Bayes generalisation bounds. The key argument is to replace the empirical risk (seen as a function of hypotheses) in the generalisation bound by its projection onto a constructible low dimensional functional space: these projections can be queried much more efficiently than the initial risk. On top of providing that generic recipe for learning via surrogate PAC-Bayes bounds, we (i) contribute theoretical results establishing that iteratively optimising our surrogates implies the optimisation of the original generalisation bounds, (ii) instantiate this strategy to the framework of meta-learning, introducing a meta-objective offering a closed form expression for meta-gradient, (iii) illustrate our approach with numerical experiments inspired by an industrial biochemical problem.

Probabilistic Methods · Bayesian Models and Methods

Benedikt Böck, Sadaf Syed, Wolfgang Utschick

This work addresses the fundamental linear inverse problem in compressive sensing (CS) by introducing a new type of regularizing generative prior. Our proposed method utilizes ideas from classical dictionary-based CS and, in particular, sparse Bayesian learning (SBL), to integrate a strong regularization towards sparse solutions. At the same time, by leveraging the notion of conditional Gaussianity, it also incorporates the adaptability from generative models to training data. However, unlike most state-of-the-art generative models, it is able to learn from a few compressed and noisy data samples and requires no optimization algorithm for solving the inverse problem. Additionally, similar to Dirichlet prior networks, our model parameterizes a conjugate prior enabling its application for uncertainty quantification. We support our approach theoretically through the concept of variational inference and validate it empirically using different types of compressible signals.

Lisa Bedin, Gabriel Cardoso, Josselin Duchateau, Remi Dubois, Eric Moulines

Electrocardiogram (ECG) signals provide essential information about the heart's condition and are widely used for diagnosing cardiovascular diseases. The morphology of a single heartbeat over the available leads is a primary biosignal for monitoring cardiac conditions. However, analyzing heartbeat morphology can be challenging due to noise and artifacts, missing leads, and a lack of annotated data.Generative models, such as denoising diffusion generative models (DDMs), have proven successful in generating complex data. We introduce $\texttt{BeatDiff}$, a light-weight DDM tailored for the morphology of multiple leads heartbeats.We then show that many important ECG downstream tasks can be formulated as conditional generation methods in a Bayesian inverse problem framework using $\texttt{BeatDiff}$ as priors. We propose $\texttt{EM-BeatDiff}$, an Expectation-Maximization algorithm, to solve this conditional generation tasks without fine-tuning. We illustrate our results with several tasks, such as removal of ECG noise and artifacts (baseline wander, electrode motion), reconstruction of a 12-lead ECG from a single lead (useful for ECG reconstruction of smartwatch experiments), and unsupervised explainable anomaly detection. Numerical experiments show that the combination of $\texttt{BeatDiff}$ and $\texttt{EM-BeatDiff}$ outperforms SOTA methods for the problems considered in this work.

Optimization · Optimization and Learning under Uncertainty

Nicola Bariletto, Nhat Ho

Training machine learning and statistical models often involves optimizing a data-driven risk criterion. The risk is usually computed with respect to the empirical data distribution, but this may result in poor and unstable out-of-sample performance due to distributional uncertainty. In the spirit of distributionally robust optimization, we propose a novel robust criterion by combining insights from Bayesian nonparametric (i.e., Dirichlet process) theory and a recent decision-theoretic model of smooth ambiguity-averse preferences. First, we highlight novel connections with standard regularized empirical risk minimization techniques, among which Ridge and LASSO regressions. Then, we theoretically demonstrate the existence of favorable finite-sample and asymptotic statistical guarantees on the performance of the robust optimization procedure. For practical implementation, we propose and study tractable approximations of the criterion based on well-known Dirichlet process representations. We also show that the smoothness of the criterion naturally leads to standard gradient-based numerical optimization. Finally, we provide insights into the workings of our method by applying it to a variety of tasks based on simulated and real datasets.

Optimization · Large Scale, Parallel and Distributed

Hao Zhang, Chenglin Li, Nuowen Kan, Ziyang Zheng, Wenrui Dai, Junni Zou, Hongkai Xiong

Most of existing federated learning (FL) formulation is treated as a point-estimate of models, inherently prone to overfitting on scarce client-side data with overconfident decisions. Though Bayesian inference can alleviate this issue, a direct posterior inference at clients may result in biased local posterior estimates due to data heterogeneity, leading to a sub-optimal global posterior. From an information-theoretic perspective, we propose FedMDMI, a federated posterior inference framework based on model-data mutual information (MI). Specifically, a global model-data MI term is introduced as regularization to enforce the global model to learn essential information from the heterogeneous local data, alleviating the bias caused by data heterogeneity and hence enhancing generalization. To make this global MI tractable, we decompose it into local MI terms at the clients, converting the global objective with MI regularization into several locally optimizable objectives based on local data. For these local objectives, we further show that the optimal local posterior is a Gibbs posterior, which can be efficiently sampled with stochastic gradient Langevin dynamics methods. Finally, at the server, we approximate sampling from the global Gibbs posterior by simply averaging samples from the local posteriors. Theoretical analysis provides a generalization bound for FL w.r.t. the model-data MI, which, at different levels of regularization, represents a federated version of the bias-variance trade-off. Experimental results demonstrate a better generalization behavior with better calibrated uncertainty estimates of FedMDMI.

Optimization · Optimization and Learning under Uncertainty

Michael Yao, Yimeng Zeng, Hamsa Bastani, Jacob Gardner, James Gee, Osbert Bastani

Offline model-based optimization seeks to optimize against a learned surrogate model without querying the true oracle objective function during optimization. Such tasks are commonly encountered in protein design, robotics, and clinical medicine where evaluating the oracle function is prohibitively expensive. However, inaccurate surrogate model predictions are frequently encountered along offline optimization trajectories. To address this limitation, we propose *generative adversarial model-based optimization* using **adaptive source critic regularization (aSCR)**—a task- and optimizer- agnostic framework for constraining the optimization trajectory to regions of the design space where the surrogate function is reliable. We propose a computationally tractable algorithm to dynamically adjust the strength of this constraint, and show how leveraging aSCR with standard Bayesian optimization outperforms existing methods on a suite of offline generative design tasks. Our code is available at https://github.com/michael-s-yao/gabo.

Probabilistic Methods · Variational Inference

Matt Jones, Peter Chang, Kevin Murphy

We propose a novel approach to sequential Bayesian inference based on variational Bayes (VB). The key insight is that, in the online setting, we do not need to add the KL term to regularize to the prior (which comes from the posterior at the previous timestep); instead we can optimize just the expected log-likelihood, performing a single step of natural gradient descent starting at the prior predictive. We prove this method recovers exact Bayesian inference if the model is conjugate. We also show how to compute an efficient deterministic approximation to the VB objective, as well as our simplified objective, when the variational distribution is Gaussian or a sub-family, including the case of a diagonal plus low-rankprecision matrix.We show empirically that ourmethod outperforms other online VB methods in the non-conjugate setting, such as online learning for neural networks, especially when controlling for computational costs.

Generative Models · Diffusion models

Subham Sahoo, Aaron Gokaslan, Christopher De Sa, Volodymyr Kuleshov

Diffusion models have gained traction as powerful algorithms for synthesizing high-quality images. Central to these algorithms is the diffusion process, a set of equations which maps data to noise in a way that can significantly affect performance. In this paper, we explore whether the diffusionprocess can be learned from data.Our work is grounded in Bayesian inference and seeks to improve log-likelihood estimation by casting the learned diffusion process as an approximate variational posterior that yields a tighter lower bound (ELBO) on the likelihood.A widely held assumption is that the ELBO is invariant to the noise process: our work dispels this assumption and proposes multivariate learned adaptive noise (MuLAN), a learned diffusion process that applies noise at different rates across an image. Our method consists of three components: a multivariate noise schedule, adaptive input-conditional diffusion, and auxiliary variables; these components ensure that the ELBO is no longer invariant to the choice of the noise schedule as in previous works. Empirically, MuLAN sets a new **state-of-the-art** in density estimation on CIFAR-10 and ImageNet while matching the performance of previous state-of-the-art models with **50%** fewer steps. We provide the code, along with a blog post and video tutorial on the project page: https://s-sahoo.com/MuLAN

Generative Models · Diffusion models

Joan Bruna, Jiequn Han

Score-based diffusion models have significantly advanced high-dimensional data generation across various domains, by learning a denoising oracle (or score) from datasets. From a Bayesian perspective, they offer a realistic modeling of data priors and facilitate solving inverse problems through posterior sampling. Although many heuristic methods have been developed recently for this purpose, they lack the quantitative guarantees needed in many scientific applications. This work addresses the topic from two perspectives. We first present a hardness result indicating that a generic method leveraging the prior denoising oracle for posterior sampling becomes infeasible as soon as the measurement operator is mildly ill-conditioned. We next develop the *tilted transport* technique, which leverages the quadratic structure of the log-likelihood in linear inverse problems in combination with the prior denoising oracle to exactly transform the original posterior sampling problem into a new one that is provably easier to sample from. We quantify the conditions under which the boosted posterior is strongly log-concave, highlighting how task difficulty depends on the condition number of the measurement matrix and the signal-to-noise ratio. The resulting general scheme is shown to match the best-known sampling methods for Ising models, and is further validated on high-dimensional Gaussian mixture models.

Deep Learning · Everything Else

Derek Lim, Theo Putterman, Robin Walters, Haggai Maron, Stefanie Jegelka

Many algorithms and observed phenomena in deep learning appear to be affected by parameter symmetries --- transformations of neural network parameters that do not change the underlying neural network function. These include linear mode connectivity, model merging, Bayesian neural network inference, metanetworks, and several other characteristics of optimization or loss-landscapes. However, theoretical analysis of the relationship between parameter space symmetries and these phenonmena is difficult. In this work, we empirically investigate the impact of neural parameter symmetries by introducing new neural network architectures that have reduced parameter space symmetries. We develop two methods, with some provable guarantees, of modifying standard neural networks to reduce parameter space symmetries. With these new methods, we conduct a comprehensive experimental study consisting of multiple tasks aimed at assessing the effect of removing parameter symmetries. Our experiments reveal several interesting observations on the empirical impact of parameter symmetries; for instance, we observe linear mode connectivity between our networks without alignment of weight spaces, and we find that our networks allow for faster and more effective Bayesian neural network training.

Probabilistic Methods · Variational Inference

Diana Cai, Chirag Modi, Charles Margossian, Robert Gower, David Blei, Lawrence Saul

We develop EigenVI, an eigenvalue-based approach for black-box variational inference (BBVI). EigenVI constructs its variational approximations from orthogonal function expansions. For distributions over $\mathbb{R}^D$, the lowest order term in these expansions provides a Gaussian variational approximation, while higher-order terms provide a systematic way to model non-Gaussianity. These approximations are flexible enough to model complex distributions (multimodal, asymmetric), but they are simple enough that one can calculate their low-order moments and draw samples from them. EigenVI can also model other types of random variables (e.g., nonnegative, bounded) by constructing variational approximations from different families of orthogonal functions. Within these families, EigenVI computes the variational approximation that best matches the score function of the target distribution by minimizing a stochastic estimate of the Fisher divergence. Notably, this optimization reduces to solving a minimum eigenvalue problem, so that EigenVI effectively sidesteps the iterative gradient-based optimizations that are required for many other BBVI algorithms. (Gradient-based methods can be sensitive to learning rates, termination criteria, and other tunable hyperparameters.) We use EigenVI to approximate a variety of target distributions, including a benchmark suite of Bayesian models from posteriordb. On these distributions, we find that EigenVI is more accurate than existing methods for Gaussian BBVI.