Learning Graphical Models
Principled Confidence Estimation for Deep Computed Tomography
Gätzner, Matteo, Kirschner, Johannes
We present a principled framework for confidence estimation in computed tomography (CT) reconstruction. Based on the sequential likelihood mixing framework (Kirschner et al., 2025), we establish confidence regions with theoretical coverage guarantees for deep-learning-based CT reconstructions. We consider a realistic forward model following the Beer-Lambert law, i.e., a log-linear forward model with Poisson noise, closely reflecting clinical and scientific imaging conditions. The framework is general and applies to both classical algorithms and deep learning reconstruction methods, including U-Nets, U-Net ensembles, and generative Diffusion models. Empirically, we demonstrate that deep reconstruction methods yield substantially tighter confidence regions than classical reconstructions, without sacrificing theoretical coverage guarantees. Our approach allows the detection of hallucinations in reconstructed images and provides interpretable visualizations of confidence regions. This establishes deep models not only as powerful estimators, but also as reliable tools for uncertainty-aware medical imaging.
Piecewise Deterministic Markov Processes for Bayesian Inference of PDE Coefficients
Riccius, Leon, Rocha, Iuri B. C. M., Bierkens, Joris, Kekkonen, Hanne, van der Meer, Frans P.
We develop a general framework for piecewise deterministic Markov process (PDMP) samplers that enables efficient Bayesian inference in non-linear inverse problems with expensive likelihoods. The key ingredient is a surrogate-assisted thinning scheme in which a surrogate model provides a proposal event rate and a robust correction mechanism enforces an upper bound on the true rate by dynamically adjusting an additive offset whenever violations are detected. This construction is agnostic to the choice of surrogate and PDMP, and we demonstrate it for the Zig-Zag sampler and the Bouncy particle sampler with constant, Laplace, and Gaussian process (GP) surrogates, including gradient-informed and adaptively refined GP variants. As a representative application, we consider Bayesian inference of a spatially varying Young's modulus in a one-dimensional linear elasticity problem. Across dimensions, PDMP samplers equipped with GP-based surrogates achieve substantially higher accuracy and effective sample size per forward model evaluation than Random Walk Metropolis algorithm and the No-U-Turn sampler. The Bouncy particle sampler exhibits the most favorable overall efficiency and scaling, illustrating the potential of the proposed PDMP framework beyond this particular setting.
Optimal Bayesian Stopping for Efficient Inference of Consistent LLM Answers
Huang, Jingkai, Ma, Will, Zhou, Zhengyuan
A simple strategy for improving LLM accuracy, especially in math and reasoning problems, is to sample multiple responses and submit the answer most consistently reached. In this paper we leverage Bayesian prior information to save on sampling costs, stopping once sufficient consistency is reached. Although the exact posterior is computationally intractable, we further introduce an efficient "L-aggregated" stopping policy that tracks only the L-1 most frequent answer counts. Theoretically, we prove that L=3 is all you need: this coarse approximation is sufficient to achieve asymptotic optimality, and strictly dominates prior-free baselines, while having a fast posterior computation. Empirically, this identifies the most consistent (i.e., mode) LLM answer using fewer samples, and can achieve similar answer accuracy while cutting the number of LLM calls (i.e., saving on LLM inference costs) by up to 50%.
Variance Reduction Based Experience Replay for Policy Optimization
Zheng, Hua, Xie, Wei, Feng, M. Ben, Choy, Keilung
Effective reinforcement learning (RL) for complex stochastic systems requires leveraging historical data collected in previous iterations to accelerate policy optimization. Classical experience replay treats all past observations uniformly and fails to account for their varying contributions to learning. To overcome this limitation, we propose Variance Reduction Experience Replay (VRER), a principled framework that selectively reuses informative samples to reduce variance in policy gradient estimation. VRER is algorithm-agnostic and integrates seamlessly with existing policy optimization methods, forming the basis of our sample-efficient off-policy algorithm, Policy Gradient with VRER (PG-VRER). Motivated by the lack of rigorous theoretical analysis of experience replay, we develop a novel framework that explicitly captures dependencies introduced by Markovian dynamics and behavior-policy interactions. Using this framework, we establish finite-time convergence guarantees for PG-VRER and reveal a fundamental bias-variance trade-off: reusing older experience increases bias but simultaneously reduces gradient variance. Extensive empirical experiments demonstrate that VRER consistently accelerates policy learning and improves performance over state-of-the-art policy optimization algorithms.
Nested Variational Inference
We develop nested variational inference (NVI), a family of methods that learn proposals for nested importance samplers by minimizing an forward or reverse KL divergence at each level of nesting. NVI is applicable to many commonly-used importance sampling strategies and provides a mechanism for learning intermediate densities, which can serve as heuristics to guide the sampler. Our experiments apply NVI to (a) sample from a multimodal distribution using a learned annealing path (b) learn heuristics that approximate the likelihood of future observations in a hidden Markov model and (c) to perform amortized inference in hierarchical deep generative models. We observe that optimizing nested objectives leads to improved sample quality in terms of log average weight and effective sample size.
A Variational Approach for Learning from Positive and Unlabeled Data
Learning binary classifiers only from positive and unlabeled (PU) data is an important and challenging task in many real-world applications, including web text classification, disease gene identification and fraud detection, where negative samples are difficult to verify experimentally. Most recent PU learning methods are developed based on the misclassification risk of the supervised learning type, and they may suffer from inaccurate estimates of class prior probabilities. In this paper, we introduce a variational principle for PU learning that allows us to quantitatively evaluate the modeling error of the Bayesian classifier directly from given data. This leads to a loss function which can be efficiently calculated without involving class prior estimation or any other intermediate estimation problems, and the variational learning method can then be employed to optimize the classifier under general conditions. We illustrate the effectiveness of the proposed variational method on a number of benchmark examples.
Transcendental Regularization of Finite Mixtures:Theoretical Guarantees and Practical Limitations
Finite mixture models are widely used for unsupervised learning, but maximum likelihood estimation via EM suffers from degeneracy as components collapse. We introduce transcendental regularization, a penalized likelihood framework with analytic barrier functions that prevent degeneracy while maintaining asymptotic efficiency. The resulting Transcendental Algorithm for Mixtures of Distributions (TAMD) offers strong theoretical guarantees: identifiability, consistency, and robustness. Empirically, TAMD successfully stabilizes estimation and prevents collapse, yet achieves only modest improvements in classification accuracy-highlighting fundamental limits of mixture models for unsupervised learning in high dimensions. Our work provides both a novel theoretical framework and an honest assessment of practical limitations, implemented in an open-source R package.
It's all In the (Exponential) Family: An Equivalence between Maximum Likelihood Estimation and Control Variates for Sketching Algorithms
Kang, Keegan, Wang, Kerong, Zhang, Ding, Pratap, Rameshwar, Verma, Bhisham Dev, Wong, Benedict H. W.
Maximum likelihood estimators (MLE) and control variate estimators (CVE) have been used in conjunction with known information across sketching algorithms and applications in machine learning. We prove that under certain conditions in an exponential family, an optimal CVE will achieve the same asymptotic variance as the MLE, giving an Expectation-Maximization (EM) algorithm for the MLE. Experiments show the EM algorithm is faster and numerically stable compared to other root finding algorithms for the MLE for the bivariate Normal distribution, and we expect this to hold across distributions satisfying these conditions. We show how the EM algorithm leads to reproducibility for algorithms using MLE / CVE, and demonstrate how the EM algorithm leads to finding the MLE when the CV weights are known.
Functional Stochastic Localization
Gu, Anming, Shi, Bobby, Tian, Kevin
Eldan's stochastic localization is a probabilistic construction that has proved instrumental to modern breakthroughs in high-dimensional geometry and the design of sampling algorithms. Motivated by sampling under non-Euclidean geometries and the mirror descent algorithm in optimization, we develop a functional generalization of Eldan's process that replaces Gaussian regularization with regularization by any positive integer multiple of a log-Laplace transform. We further give a mixing time bound on the Markov chain induced by our localization process, which holds if our target distribution satisfies a functional Poincaré inequality. Finally, we apply our framework to differentially private convex optimization in $\ell_p$ norms for $p \in [1, 2)$, where we improve state-of-the-art query complexities in a zeroth-order model.
A principled framework for uncertainty decomposition in TabPFN
Fortini, Sandra, Ng, Kenyon, Petrone, Sonia, Rousseau, Judith, Wei, Susan
TabPFN is a transformer that achieves state-of-the-art performance on supervised tabular tasks by amortizing Bayesian prediction into a single forward pass. However, there is currently no method for uncertainty decomposition in TabPFN. Because it behaves, in an idealised limit, as a Bayesian in-context learner, we cast the decomposition challenge as a Bayesian predictive inference (BPI) problem. The main computational tool in BPI, predictive Monte Carlo, is challenging to apply here as it requires simulating unmodeled covariates. We therefore pursue the asymptotic alternative, filling a gap in the theory for supervised settings by proving a predictive CLT under quasi-martingale conditions. We derive variance estimators determined by the volatility of predictive updates along the context. The resulting credible bands are fast to compute, target epistemic uncertainty, and achieve near-nominal frequentist coverage. For classification, we further obtain an entropy-based uncertainty decomposition.