Uncertainty
Optimal Non-Asymptotic Edgeworth Expansions for Multivariate Neural Network Outputs
Finite-width fully connected neural networks with Gaussian-initialized weights deviate from their infinite-width Gaussian limit, exhibiting non-vanishing higher-order cumulants. We approximate these deviations, for a neural network evaluated in a finite number of inputs, using multidimensional Edgeworth expansions of arbitrary order $4m-1$, with $m\in\mathbb{N}$. Assuming that the corresponding Gaussian limit has an invertible covariance matrix and that the activation function is polynomially bounded, we establish a bound of order $n^{-m}$ on the total variation distance between the law of the true network output and its Edgeworth approximation, with matching lower bounds. As an application, we quantify the error in Bayesian posterior distributions when the prior is replaced by its Edgeworth expansion. Our results are more general and also apply to sequences of conditionally Gaussian vectors converging to a Gaussian vector with invertible covariance.
Debiasing Random Oblique Projections for Subsampled OLS and Fast CUR in High Dimensions
Niu, Chengmei, Garg, Sachin, Dereziลski, Michaล, Liao, Zhenyu
Random sampling is a fundamental tool in modern machine learning and numerical linear algebra for reducing the computational cost of large-scale matrix problems. Existing analyses, however, rely primarily on subspace embedding guarantees, which do not precisely characterize the statistical bias of nonlinear random oblique projections induced by sampling, which arises ubiquitously in subsampled least squares and fast low-rank approximation methods. Because (pseudo)inversion is nonlinear, these random oblique projections can be systematically biased even when the underlying sketch is unbiased, thereby introducing hidden bias into downstream least squares and low-rank approximation solutions. In this work, we develop a unified non-asymptotic theory for random oblique projections in high dimensions. We show that standard random sampling schemes generally induce a systematic statistical bias overlooked by classical subspace embedding-style analyses, and we propose a principled debiasing framework to correct it. We illustrate the power of the theory through two canonical applications. For subsampled least squares, we obtain sharp bias--variance characterizations, reveal previously unrecognized statistical suboptimality in widely used sampling schemes, and identify when debiasing yields provable improvements. For fast CUR decomposition, we develop a debiased approach with improved approximation accuracy. Numerical experiments further validate our theoretical findings.
Shared Keyboard: An improved Bayesian design for phase I clinical trials via Beta kernel process
Zhao, Jiangyan, Shi, Xian, Xu, Jin
Model-assisted interval designs such as the Keyboard design are transparent and easy to implement in phase I oncology trials. However, interim decisions based solely on data from the current dose may overlook informative signals from neighbouring doses, leading to unnecessary escalation or de-escalation. We propose the shared Keyboard design, a Bayesian model-assisted design that replaces the independent beta--binomial updating scheme at each dose with a posterior induced by a Beta kernel process using kernel-weighted pseudo-counts. The design preserves the decision structure of the Keyboard design while enabling controlled borrowing across nearby doses. To prioritise overdose control, we propose an asymmetric kernel that assigns greater weight to toxicities observed at higher doses during escalation. We further extend the proposed design to accommodate adaptive dose insertion when the initial dose grid is inadequate and time-to-event outcomes when late-onset toxicities are present. Extensive simulation studies demonstrate substantial improvements in both accuracy and safety for identifying the maximum tolerated dose. In settings involving dose insertion, the proposed design identifies inserted target doses more effectively than adaptive dose modification while maintaining a comparable modification rate.
Inference-Time Alignment of Diffusion Models via Trust-Region Iterative Twisted Sequential Monte Carlo
Wang, Weixin, Yang, Yu, Deng, Wei, Xu, Pan
We study inference-time alignment for diffusion-based generative models, aiming to steer a base model toward high-reward outputs without updating its weights. Recent Sequential Monte Carlo (SMC)-based steering methods approximate reward-tilted target distributions in a principled way, but their proposals remain largely tied to the base sampler. Since reward information is mainly used after propagation through particle reweighting and resampling, these methods can require large particle budgets and suffer from weight degeneracy and high-variance estimates. One way to reduce variance and improve particle efficiency is to iteratively learn twisting functions that provide look-ahead guidance, as in twisted SMC. However, existing learnable twisting methods are developed mainly for classical sequential inference and can be unstable when applied to diffusion-based alignment with high-dimensional state spaces and terminal, noisy, or black-box rewards. We propose Trust-Region Iterative Twisted Sequential Monte Carlo (TRI-TSMC), a trust-region framework for learning twisting functions in SMC-based inference-time alignment. Each iteration computes an exact KL-constrained update in path space, which admits a closed-form solution by tempered importance reweighting, and projects this target back to the parameterized twisted family by weighted maximum likelihood. Theoretically, we formalize the value-function interpretation of the optimal twisting function and show that it yields a zero-variance sampler. We prove that the trust-region update follows an escort path toward the target distribution, that the weighted maximum-likelihood update is a forward-KL projection, and that the path reduces residual importance-weight variance. Empirically, TRI-TSMC improves primary alignment objectives on discrete diffusion text generation and text-to-image generation under matched inference-time budgets.
On the Epistemic Uncertainty of Overparametrized Neural Networks
Epistemic uncertainty is often viewed as a reducible uncertainty that vanishes with increasing data. This perspective implicitly assumes parameter identifiability and equates epistemic uncertainty with predictive variability. In overparametrized neural networks, however, model parameters are typically non-identifiable due to symmetries and redundant representations. As a consequence, substantial parameter uncertainty can persist even when the underlying function is fully identified. In this work, we analyze epistemic uncertainty through the lens of non-identifiability and characterize both discrete and continuous sources of residual uncertainty. Focusing on one-hidden-layer ReLU networks, we thoroughly analyze the resulting posterior structure and validate our theoretical insights through empirical studies.
Goal-driven Bayesian Optimal Experimental Design for Robust Decision-Making Under Model Uncertainty
Go, Jinwoo, Qian, Xiaoning, Yoon, Byung-Jun
Bayesian optimal experimental design (BOED) selects experiments to maximize information gain about model parameters. However, in decision-critical settings, reducing parameter uncertainty does not necessarily improve downstream decisions, as only specific parameter directions relevant to the objective truly matter. We propose GoBOED, a goal-driven BOED framework that directly optimizes experimental designs for a specified decision-making objective. GoBOED combines an amortized variational posterior surrogate with a differentiable convex decision layer, enabling gradient-based design optimization that is fully decision-focused. We theoretically show that GoBOED gradients are insensitive to parameter directions irrelevant to the decision objective, providing a formal justification for why goal-driven design achieves equivalent decision quality over a wider set of experimental designs than information-gain maximization. Empirically, across source localization, epidemic management, and pharmacokinetic control, GoBOED identifies designs that better align with downstream decision objectives and reveals that near-optimal design windows are substantially wider than those predicted by goal-agnostic BOED approaches.
Symbolic Density Estimation for Discrete Distributions
Discrete probability laws underpin statistical modeling, yet the catalog of interpretable distributions has expanded only gradually through centuries of case-by-case mathematical derivations. We introduce symbolic density estimation (SDE), an unsupervised framework that automatically recovers closed-form probability mass functions by composing elementary analytic operations within a structured search space. Our method integrates domain-specific structural priors with evolutionary search and a validity-aware inference stage, and it extends to richer distribution families such as zero inflation and finite mixtures. To support systematic evaluation and future research, we contribute a benchmark dataset spanning a broad collection of commonly used discrete distributions. The proposed algorithm recovers all benchmark families with accurate parameter estimates. A real data application shows that it identifies concise and interpretable mixture models that improve goodness-of-fit over standard models.
Diffusion-based Denoising Beats Vanilla Score Matching in Parameter Estimation: A Theoretical Explanation
Schwienhorst, Benedikt Lรผtke, Klein, Nadja, Lederer, Johannes
Score matching is an alternative to maximum likelihood estimation when the normalizing constant is unknown or too costly to evaluate. However, vanilla score matching has shown to be inefficient relative to maximum likelihood estimation for multimodal distributions with well-separated modes, which are commonly encountered in practical applications. We compare a novel diffusion-based denoising score matching estimator (DDSME) to the vanilla score matching estimator (SME) in this scenario. In particular, we prove statistical guarantees for both estimators, showing that the error bound for the vanilla SME worsens when the separation between the modes increases, which can be avoided in case of the DDSME with suitable hyperparameter tuning. This provides a novel theoretical explanation for the superior behavior of diffusion-based score matching over the vanilla version.
Uncertainty-aware classification and triage of structural heart disease using electrocardiography and echocardiography metrics
Machine learning methods provide a methodological innovation that can help screen for cardiovascular disease through noninvasive and readily available measurement modalities. Recent investments in using electrocardiogram (ECG) data to screen for structural heart disease (SHD) are one example, where ECGs provide a low-cost, available modality for screening. This has led to the EchoNext dataset, a paired ECG-echocardiogram data repository for testing new methods of SHD detection. However, relatively few studies have investigated how more probabilistic classification through Bayesian inference may improve uncertainty quantification in this setting. Moreover, few studies have considered how triage systems can be developed to alleviate healthcare bottlenecks, such as the review of data from underserved, rural clinics by expert sonographers for SHD assessment. In this study, we leverage existing ECG-echocardiogram data to compare frequentist and Bayesian neural network classifiers. We show that the Bayesian approach is comparable or better than frequentist methods in SHD classification, and that they have a more robust uncertainty quantification attached to them. We provide an example of how this uncertainty-aware classification scheme can be used for screening SHD, providing a proof-of-concept for how machine learning can help with triage in getting individuals expert sonographer input when SHD is highly likely or measurements are highly uncertain.
LLM Sparsity Prior for Robust Feature Selection
Skinner, Caleb, Guo, Yihan, Li, Meng
Large language models (LLMs) offer a scalable mechanism to elicit domain-informed prior information for high-dimensional variable selection. However, existing methods such as LLM-Lasso are sensitive to weight quality, with performance degrading substantially when LLM-generated weights are inaccurate. To address this challenge, we first introduce a framework for quantifying the quality of LLM-generated weights, enabling rigorous evaluation of LLM-informed methods across varying weight regimes. We then propose the LLM Sparsity Prior (LSP), which integrates LLM-generated weights into the prior inclusion probabilities of Spike-and-Slab and Spike-and-Slab Lasso models via two interpretable hyperparameters governing global sparsity and weight concentration. Hierarchical hyperpriors on these parameters allow the model to dynamically discount uninformative or misleading weights, improving robustness without sacrificing gains when weights are accurate. Finally, we develop principled prompt engineering strategies and validate the method on a private medical dataset studying Acute Kidney Injury. LSP improves prediction accuracy and identifies clinically relevant features missed by the baselines, with robustness to prompt variation and particular effectiveness in low-data regimes.