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 bayesian inference


Beyond NNGP: Large Deviations and Feature Learning in Bayesian Neural Networks

Papagiannouli, Katerina, Trevisan, Dario, Zitto, Giuseppe Pio

arXiv.org Machine Learning

We study wide Bayesian neural networks focusing on the rare but statistically dominant fluctuations that govern posterior concentration, beyond Gaussian-process limits. Large-deviation theory provides explicit variational objectives-rate functions-on predictors, providing an emerging notion of complexity and feature learning directly at the functional level. We show that the posterior output rate function is obtained by a joint optimization over predictors and internal kernels, in contrast with fixed-kernel (NNGP) theory. Numerical experiments demonstrate that the resulting predictions accurately describe finite-width behavior for moderately sized networks, capturing non-Gaussian tails, posterior deformation, and data-dependent kernel selection effects.


Sampling from Constrained Gibbs Measures: with Applications to High-Dimensional Bayesian Inference

Wang, Ruixiao, Chen, Xiaohong, Chewi, Sinho

arXiv.org Machine Learning

This paper considers a non-standard problem of generating samples from a low-temperature Gibbs distribution with \emph{constrained} support, when some of the coordinates of the mode lie on the boundary. These coordinates are referred to as the non-regular part of the model. We show that in a ``pre-asymptotic'' regime in which the limiting Laplace approximation is not yet valid, the low-temperature Gibbs distribution concentrates on a neighborhood of its mode. Within this region, the distribution is a bounded perturbation of a product measure: a strongly log-concave distribution in the regular part and a one-dimensional exponential-type distribution in each coordinate of the non-regular part. Leveraging this structure, we provide a non-asymptotic sampling guarantee by analyzing the spectral gap of Langevin dynamics. Key examples of low-temperature Gibbs distributions include Bayesian posteriors, and we demonstrate our results on three canonical examples: a high-dimensional logistic regression model, a Poisson linear model, and a Gaussian mixture model.


Learning Credal Ensembles via Distributionally Robust Optimization

Wang, Kaizheng, Faza, Ghifari Adam, Cuzzolin, Fabio, Chau, Siu Lun, Moens, David, Hallez, Hans

arXiv.org Machine Learning

Credal predictors are models that are aware of epistemic uncertainty and produce a convex set of probabilistic predictions. They offer a principled way to quantify predictive epistemic uncertainty (EU) and have been shown to improve model robustness in various settings. However, most state-of-the-art methods mainly define EU as disagreement caused by random training initializations, which mostly reflects sensitivity to optimization randomness rather than uncertainty from deeper sources. To address this, we define EU as disagreement among models trained with varying relaxations of the i.i.d. assumption between training and test data. Based on this idea, we propose CreDRO, which learns an ensemble of plausible models through distributionally robust optimization. As a result, CreDRO captures EU not only from training randomness but also from meaningful disagreement due to potential distribution shifts between training and test data. Empirical results show that CreDRO consistently outperforms existing credal methods on tasks such as out-of-distribution detection across multiple benchmarks and selective classification in medical applications.


Conditional neural control variates for variance reduction in Bayesian inverse problems

Siahkoohi, Ali, Oh, Hyunwoo

arXiv.org Machine Learning

Bayesian inference for inverse problems involves computing expectations under posterior distributions -- e.g., posterior means, variances, or predictive quantities -- typically via Monte Carlo (MC) estimation. When the quantity of interest varies significantly under the posterior, accurate estimates demand many samples -- a cost often prohibitive for partial differential equation-constrained problems. To address this challenge, we introduce conditional neural control variates, a modular method that learns amortized control variates from joint model-data samples to reduce the variance of MC estimators. To scale to high-dimensional problems, we leverage Stein's identity to design an architecture based on an ensemble of hierarchical coupling layers with tractable Jacobian trace computation. Training requires: (i) samples from the joint distribution of unknown parameters and observed data; and (ii) the posterior score function, which can be computed from physics-based likelihood evaluations, neural operator surrogates, or learned generative models such as conditional normalizing flows. Once trained, the control variates generalize across observations without retraining. We validate our approach on stylized and partial differential equation-constrained Darcy flow inverse problems, demonstrating substantial variance reduction, even when the analytical score is replaced by a learned surrogate.


Maximum entropy based testing in network models: ERGMs and constrained optimization

Ghosh, Subhrosekhar, Karmakar, Rathindra Nath, Lahiry, Samriddha

arXiv.org Machine Learning

Stochastic network models play a central role across a wide range of scientific disciplines, and questions of statistical inference arise naturally in this context. In this paper we investigate goodness-of-fit and two-sample testing procedures for statistical networks based on the principle of maximum entropy (MaxEnt). Our approach formulates a constrained entropy-maximization problem on the space of networks, subject to prescribed structural constraints. The resulting test statistics are defined through the Lagrange multipliers associated with the constrained optimization problem, which, to our knowledge, is novel in the statistical networks literature. We establish consistency in the classical regime where the number of vertices is fixed. We then consider asymptotic regimes in which the graph size grows with the sample size, developing tests for both dense and sparse settings. In the dense case, we analyze exponential random graph models (ERGM) (including the Erdös-Rènyi models), while in the sparse regime our theory applies to Erd{ö}s-R{è}nyi graphs. Our analysis leverages recent advances in nonlinear large deviation theory for random graphs. We further show that the proposed Lagrange-multiplier framework connects naturally to classical score tests for constrained maximum likelihood estimation. The results provide a unified entropy-based framework for network model assessment across diverse growth regimes.


Amortized Bayesian inference for actigraph time sheet data from mobile devices

Zhou, Daniel, Banerjee, Sudipto

arXiv.org Machine Learning

Mobile data technologies use ``actigraphs'' to furnish information on health variables as a function of a subject's movement. The advent of wearable devices and related technologies has propelled the creation of health databases consisting of human movement data to conduct research on mobility patterns and health outcomes. Statistical methods for analyzing high-resolution actigraph data depend on the specific inferential context, but the advent of Artificial Intelligence (AI) frameworks require that the methods be congruent to transfer learning and amortization. This article devises amortized Bayesian inference for actigraph time sheets. We pursue a Bayesian approach to ensure full propagation of uncertainty and its quantification using a hierarchical dynamic linear model. We build our analysis around actigraph data from the Physical Activity through Sustainable Transport Approaches in Los Angeles (PASTA-LA) study conducted by the Fielding School of Public Health in the University of California, Los Angeles. Apart from achieving probabilistic imputation of actigraph time sheets, we are also able to statistically learn about the time-varying impact of explanatory variables on the magnitude of acceleration (MAG) for a cohort of subjects.


Variational Inference for Bayesian MIDAS Regression

Simeone, Luigi

arXiv.org Machine Learning

We develop a Coordinate Ascent Variational Inference (CAVI) algorithm for Bayesian Mixed Data Sampling (MIDAS) regression with linear weight parameterizations. The model separates impact coeffcients from weighting function parameters through a normalization constraint, creating a bilinear structure that renders generic Hamiltonian Monte Carlo samplers unreliable while preserving conditional conjugacy exploitable by CAVI. Each variational update admits a closed-form solution: Gaussian for regression coefficients and weight parameters, Inverse-Gamma for the error variance. The algorithm propagates uncertainty across blocks through second moments, distinguishing it from naive plug-in approximations. In a Monte Carlo study spanning 21 data-generating configurations with up to 50 predictors, CAVI produces posterior means nearly identical to a block Gibbs sampler benchmark while achieving speedups of 107x to 1,772x (Table 9). Generic automatic differentiation VI (ADVI), by contrast, produces bias 714 times larger while being orders of magnitude slower, confirming the value of model-specific derivations. Weight function parameters maintain excellent calibration (coverage above 92%) across all configurations. Impact coefficient credible intervals exhibit the underdispersion characteristic of mean-field approximations, with coverage declining from 89% to 55% as the number of predictors grows a documented trade-off between speed and interval calibration that structured variational methods can address. An empirical application to realized volatility forecasting on S&P 500 daily returns cofirms that CAVI and Gibbs sampling yield virtually identical point forecasts, with CAVI completing each monthly estimation in under 10 milliseconds.


JUCAL: Jointly Calibrating Aleatoric and Epistemic Uncertainty in Classification Tasks

Heiss, Jakob, Lambrecht, Sören, Weissteiner, Jakob, Wutte, Hanna, Žurič, Žan, Teichmann, Josef, Yu, Bin

arXiv.org Machine Learning

We study post-calibration uncertainty for trained ensembles of classifiers. Specifically, we consider both aleatoric (label noise) and epistemic (model) uncertainty. Among the most popular and widely used calibration methods in classification are temperature scaling (i.e., pool-then-calibrate) and conformal methods. However, the main shortcoming of these calibration methods is that they do not balance the proportion of aleatoric and epistemic uncertainty. Not balancing these uncertainties can severely misrepresent predictive uncertainty, leading to overconfident predictions in some input regions while being underconfident in others. To address this shortcoming, we present a simple but powerful calibration algorithm Joint Uncertainty Calibration (JUCAL) that jointly calibrates aleatoric and epistemic uncertainty. JUCAL jointly calibrates two constants to weight and scale epistemic and aleatoric uncertainties by optimizing the negative log-likelihood (NLL) on the validation/calibration dataset. JUCAL can be applied to any trained ensemble of classifiers (e.g., transformers, CNNs, or tree-based methods), with minimal computational overhead, without requiring access to the models' internal parameters. We experimentally evaluate JUCAL on various text classification tasks, for ensembles of varying sizes and with different ensembling strategies. Our experiments show that JUCAL significantly outperforms SOTA calibration methods across all considered classification tasks, reducing NLL and predictive set size by up to 15% and 20%, respectively. Interestingly, even applying JUCAL to an ensemble of size 5 can outperform temperature-scaled ensembles of size up to 50 in terms of NLL and predictive set size, resulting in up to 10 times smaller inference costs. Thus, we propose JUCAL as a new go-to method for calibrating ensembles in classification.


Distillation and Interpretability of Ensemble Forecasts of ENSO Phase using Entropic Learning

Groom, Michael, Bassetti, Davide, Horenko, Illia, O'Kane, Terence J.

arXiv.org Machine Learning

This paper introduces a distillation framework for an ensemble of entropy-optimal Sparse Probabilistic Approximation (eSPA) models, trained exclusively on satellite-era observational and reanalysis data to predict ENSO phase up to 24 months in advance. While eSPA ensembles yield state-of-the-art forecast skill, they are harder to interpret than individual eSPA models. We show how to compress the ensemble into a compact set of "distilled" models by aggregating the structure of only those ensemble members that make correct predictions. This process yields a single, diagnostically tractable model for each forecast lead time that preserves forecast performance while also enabling diagnostics that are impractical to implement on the full ensemble. An analysis of the regime persistence of the distilled model "superclusters", as well as cross-lead clustering consistency, shows that the discretised system accurately captures the spatiotemporal dynamics of ENSO. By considering the effective dimension of the feature importance vectors, the complexity of the input space required for correct ENSO phase prediction is shown to peak when forecasts must cross the boreal spring predictability barrier. Spatial importance maps derived from the feature importance vectors are introduced to identify where predictive information resides in each field and are shown to include known physical precursors at certain lead times. Case studies of key events are also presented, showing how fields reconstructed from distilled model centroids trace the evolution from extratropical and inter-basin precursors to the mature ENSO state. Overall, the distillation framework enables a rigorous investigation of long-range ENSO predictability that complements real-time data-driven operational forecasts.


Learning Temporal Point Processes via Reinforcement Learning

Neural Information Processing Systems

Social goods, such as healthcare, smart city, and information networks, often produce ordered event data in continuous time. The generative processes of these event data can be very complex, requiring flexible models to capture their dynamics. Temporal point processes offer an elegant framework for modeling event data without discretizing the time. However, the existing maximum-likelihood-estimation (MLE) learning paradigm requires hand-crafting the intensity function beforehand and cannot directly monitor the goodness-of-fit of the estimated model in the process of training. To alleviate the risk of model-misspecification in MLE, we propose to generate samples from the generative model and monitor the quality of the samples in the process of training until the samples and the real data are indistinguishable. We take inspiration from reinforcement learning (RL) and treat the generation of each event as the action taken by a stochastic policy. We parameterize the policy as a flexible recurrent neural network and gradually improve the policy to mimic the observed event distribution. Since the reward function is unknown in this setting, we uncover an analytic and nonparametric form of the reward function using an inverse reinforcement learning formulation. This new RL framework allows us to derive an efficient policy gradient algorithm for learning flexible point process models, and we show that it performs well in both synthetic and real data.