Uncertainty estimates in machine learning are typically evaluated using generic metrics such as the negative log-likelihood and expected calibration error, yet good performance on such metrics does not necessarily imply high utility in downstream decisions. We introduce decision-alignment, a criterion that reveals which evaluation metrics meaningfully align with downstream utilities. Applying this framework, we show that many widely used uncertainty metrics are either misaligned with common decision problems or encode pathological prior beliefs about the downstream task. We then propose prior-weighted utility metrics, a special class of proper scoring rules that provides decision-aligned uncertainty evaluation. Across benchmark experiments and real-world case studies, our metrics consistently align with realized decision utility, while conventional metrics do not. Our results surface flaws in the current UQ evaluation protocol and offer a principled extension of existing metrics toward decision-relevant UQ evaluation.

Decentralized bilevel optimization has garnered significant attention due to its critical role in solving large-scale machine learning problems. However, existing methods often rely on prior knowledge of problem parameters--such as smoothness, convexity, or communication network topologies--to determine appropriate stepsizes. In practice, these problem parameters are typically unavailable, leading to substantial manual effort for hyperparameter tuning. In this paper, we propose AdaSDBO, a fully problem-parameter-free algorithm for decentralized bilevel optimization with a single-loop structure. AdaSDBO leverages adaptive stepsizes based on cumulative gradient norms to update all variables simultaneously, dynamically adjusting its progress and eliminating the need for problem-specific hyperparameter tuning. Through rigorous theoretical analysis, we establish that AdaSDBO achieves a convergence rate of eO 1T, matching the performance of well-tuned state-of-the-art methods up to polylogarithmic factors. Extensive numerical experiments demonstrate that AdaSDBO delivers competitive performance compared to existing decentralized bilevel optimization methods while exhibiting remarkable robustness across diverse stepsize configurations.

We present an information-theoretic framework for discrete diffusion models that yields principled estimators of log-likelihood using score-matching losses. Inspired by the I-MMSE identity for the Gaussian setup, we derive analogous results for the discrete setting. Specifically, we introduce the Information-Minimum Denoising Score Entropy (I-MDSE) relation, which links mutual information between data and its diffused version to the minimum denoising score entropy (DSE) loss. We extend this theory to masked diffusion and establish the Information-Minimum Denoising Cross-Entropy (I-MDCE) relation, connecting cross-entropy losses to mutual information in discrete masked processes. These results provide a timeintegral decomposition of the log-likelihood of the data in terms of optimal scorebased losses, showing that commonly used losses such as DSE and DCE are not merely variational bounds but tight and principled estimators of log-likelihood. The I-MDCE decomposition further enables practical extensions, including time-free formula, conditional likelihood estimation in prompt-response tasks, and coupled Monte Carlo estimation of likelihood ratios. Experiments on synthetic and realworld data confirm the accuracy, variance stability, and utility of our estimators.

A reliable estimate of the full conditional distribution of a multivariate response given a set of covariates is essential in many decision-making applications. However, misspecified or miscalibrated models can lead to poor approximations of the joint distribution, resulting in unreliable predictions and suboptimal decisions. Standard recalibration methods are largely restricted to univariate settings, and while conformal prediction techniques yield multivariate regions with coverage guarantees, they do not provide an explicit form of the underlying probability distribution. We address this gap by first introducing a novel notion of latent calibration, which assesses probabilistic calibration in the latent space of conditional invertible generative models such as normalizing flows and flow matching. Second, we propose latent recalibration (LR), a post-hoc model recalibration method that learns a transformation of the latent space with finite-sample bounds on latent calibration. Unlike existing recalibration methods, LR produces a recalibrated distribution with an explicit multivariate density function while remaining computationally efficient. Extensive experiments on both tabular and image datasets show that LR consistently improves latent calibration error and the negative log-likelihood of the recalibrated models.

Figure 9: NLL (Left) and ECE (Right) on CIFAR-10 corruptions for models trained with ResNet-32 architecture.

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.

We introduce Statistical Flow Matching (SFM), a novel and mathematically rigorous flow-matching framework on the manifold of parameterized probability measures inspired by the results from information geometry. We demonstrate the effectiveness of our method on the discrete generation problem by instantiat-ing SFM on the manifold of categorical distributions whose geometric properties remain unexplored in previous discrete generative models. Utilizing the Fisher information metric, we equip the manifold with a Riemannian structure whose intrinsic geometries are effectively leveraged by following the shortest paths of geodesics. We develop an efficient training and sampling algorithm that overcomes numerical stability issues with a diffeomorphism between manifolds. Our distinctive geometric perspective of statistical manifolds allows us to apply optimal transport during training and interpret SFM as following the steepest direction of the natural gradient. Unlike previous models that rely on variational bounds for likelihood estimation, SFM enjoys the exact likelihood calculation for arbitrary probability measures. We manifest that SFM can learn more complex patterns on the statistical manifold where existing models often fail due to strong prior assumptions. Comprehensive experiments on real-world generative tasks ranging from image, text to biological domains further demonstrate that SFM achieves higher sampling quality and likelihood than other discrete diffusion or flow-based models. Our code is available at https://github.com/ccr-cheng/