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Thursday 29 January

Machine Learning (Statistics)

Questioning the Coverage-Length Metric in Conformal Prediction: When Shorter Intervals Are Not Better

Conformal prediction(CP) has become a cornerstone of distribution-free uncertainty quantification, conventionally evaluated by its coverage and interval length. This work critically examines the sufficiency of these standard metrics. We demonstrate that the interval length might be deceptively improved through a counter-intuitive approach termed Prejudicial Trick(PT), while the coverage remains valid. Specifically, for any given test sample, PT probabilistically returns an interval, which is either null or constructed using an adjusted confidence level, thereby preserving marginal coverage. While PT potentially yields a deceptively lower interval length, it introduces practical vulnerabilities: the same input can yield completely different prediction intervals across repeated runs of the algorithm. We formally derive the conditions under which PT achieves these misleading improvements and provide extensive empirical evidence across various regression and classification tasks. Furthermore, we introduce a new metric interval stability which helps detect whether a new CP method implicitly improves the length based on such PT-like techniques. Code is available at https://github.com/benben-cd/PT-Conformal-Prediction.
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All authors Yizhou Min, Yizhou Lu, Lanqi Li, Zhen Zhang, Jiaye Teng

Machine Learning (Statistics)

Learning When to Trust LLM Priors: A Validated Framework for Semantic Prior Integration

Large language models (LLMs) encode rich semantic knowledge that can be useful for supervised learning, but their outputs are unreliable as statistical priors: they may be noisy, misspecified, or hallucinated. Existing LLM-informed learning methods either trust such signals directly, leaving predictions vulnerable to unreliable LLM guidance, or restrict semantic integration to a single model class. We introduce Statsformer, a validated framework for learning when to trust LLM-derived semantic priors in supervised statistical learning. Statsformer maps LLM-derived feature scores into a family of learner-specific prior-injection mechanisms across a heterogeneous library of linear and nonlinear predictors. It then uses out-of-fold validation to adaptively calibrate the influence of each prior-informed learner, allowing useful semantic information to improve prediction while attenuating weak, misspecified, or adversarial priors. This yields a guardrailed statistical learning system with an oracle-style guarantee: up to statistical error, the final predictor performs no worse than the best convex combination of its in-library candidates, including prior-free learners. Across diverse prediction tasks, informative LLM priors improve performance, while unreliable priors are automatically downweighted. These results position Statsformer as a reliability-oriented approach to LLM-informed statistical learning: rather than trusting LLM knowledge directly, it validates semantic priors against data before allowing them to influence the final predictor.
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All authors Erica Zhang, Naomi Sagan, Danny Tse, Fangzhao Zhang, Mert Pilanci, Jose Blanchet

Statistics Applications

Bivariate Postprocessing of Wind Vectors

To quantify the uncertainty in numerical weather prediction (NWP) forecasts, ensemble prediction systems are utilized. Although NWP forecasts continuously improve, they suffer from systematic bias and dispersion errors. To obtain well calibrated and sharp predictive probability distributions, statistical postprocessing methods are applied to NWP output. Recent developments focus on multivariate postprocessing models incorporating dependencies directly into the model. We introduce three novel bivariate postprocessing approaches, and analyze their performance for joint postprocessing of bivariate wind vector components for 60 stations in Germany. Bivariate vine copula based models, a bivariate gradient boosted version of ensemble model output statistics (EMOS), and a bivariate distributional regression network (DRN) are compared to bivariate EMOS. The case study indicates that the novel bivariate methods improve over the bivariate EMOS approaches. The bivariate DRN and the most flexible version of the bivariate vine copula approach exhibit the best performance in terms of verification scores and calibration.
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All authors Ferdinand Buchner, David Jobst, Annette Möller, Claudia Czado

Machine Learning (Statistics)

Bulk-Calibrated Credal Ambiguity Sets: Fast, Tractable Decision Making under Out-of-Sample Contamination

Distributionally robust optimisation (DRO) minimises the worst-case expected loss over an ambiguity set that can capture distributional shifts in out-of-sample environments. While Huber (linear-vacuous) contamination is a classical minimal-assumption model for an $\varepsilon$-fraction of arbitrary perturbations, including it in an ambiguity set can make the worst-case risk infinite and the DRO objective vacuous unless one imposes strong boundedness or support assumptions. We address these challenges by introducing bulk-calibrated credal ambiguity sets: we learn a high-mass bulk set from data while considering contamination inside the bulk and bounding the remaining tail contribution separately. This leads to a closed-form, finite $\mathrm{mean}+\sup$ robust objective and tractable linear or second-order cone programs for common losses and bulk geometries. Through this framework, we highlight and exploit the equivalence between the imprecise probability (IP) notion of upper expectation and the worst-case risk, demonstrating how IP credal sets translate into DRO objectives with interpretable tolerance levels. Experiments on heavy-tailed inventory control, geographically shifted house-price regression, and demographically shifted text classification show competitive robustness-accuracy trade-offs and efficient optimisation times, using Bayesian, frequentist, or empirical reference distributions.
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All authors Mengqi Chen, Thomas B. Berrett, Theodoros Damoulas, Michele Caprio

Machine Learning (Statistics) · Cross-listed from cs.LG

Achieving $\varepsilon^{-2}$ Dependence for Average-Reward Q-Learning with a New Contraction Principle

We present the convergence rates of synchronous and asynchronous Q-learning for average-reward Markov decision processes, where the absence of contraction poses a fundamental challenge. Existing non-asymptotic results overcome this challenge by either imposing strong assumptions to enforce seminorm contraction or relying on discounted or episodic Markov decision processes as successive approximations, which either require unknown parameters or result in suboptimal sample complexity. In this work, under a reachability assumption, we establish optimal $\widetilde{O}(\varepsilon^{-2})$ sample complexity guarantees (up to logarithmic factors) for a simple variant of synchronous and asynchronous Q-learning that samples from the lazified dynamics, where the system remains in the current state with some fixed probability. At the core of our analysis is the construction of an instance-dependent seminorm and showing that, after a lazy transformation of the Markov decision process, the Bellman operator becomes one-step contractive under this seminorm.
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All authors Zijun Chen, Zaiwei Chen, Nian Si, Shengbo Wang

Statistics Applications · Cross-listed from cs.CE

Collective Noise Filtering in Complex Networks

Complex networks are powerful representations of complex systems across scales and domains, and the field is experiencing unprecedented growth in data availability. However, real-world network data often suffer from noise, biases, and missing data in edge weights, which undermine the reliability of downstream network analyses. Standard noise filtering approaches, whether treating individual edges one-by-one or assuming a uniform global noise level, are suboptimal, because in reality both signal and noise can be heterogeneous and correlated across multiple edges. As a solution, we introduce the Network Wiener Filter, a principled method for collective edge-level noise filtering that leverages both network structure and noise characteristics, to reduce error in the observed edge weights and to infer missing edge weights. We demonstrate the broad practical efficacy of the Network Wiener Filter in two distinct settings, the genetic interaction network of the budding yeast S. cerevisiae and the Enron Corpus email network, noting compelling evidence of successful noise suppression in both applications. With the Network Wiener Filter, we advocate for a shift toward error-aware network science, one that embraces data imperfection as an inherent feature and learns to navigate it effectively.
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Machine Learning (Statistics) · Cross-listed from cs.LG

Missing-Data-Induced Phase Transitions in Spectral Partial Least Squares

Spectral partial least squares (PLS-SVD) estimates the directions shared by two views of the same samples. We analyze it using a rank-one regression model, with entries of both views missing completely at random and filled with zeros. Missing response entries weaken the signal, whereas missing design entries also tilt the recovered direction. The setting is the proportional regime, with Gaussian response noise and a design that is column-orthogonal before masking. For incoherent designs and planted directions, we prove that as the signal diverges, the squared overlap with the truth approaches $1$ on the response side but only a ceiling on the design side. This ceiling is strictly below $1$ whenever design entries are missing, unless samples of vanishing leverage carry the signal. For this estimator, a stronger signal therefore cannot remove the design-side error. Under equal leverage and an explicit spectral condition on the masked design, which we prove for designs taken from nested Hadamard matrices, we establish a phase transition and derive the recovery curves. Under the same conditions, the critical signal strength is exactly proportional to $\rho_y^{-1/2}$, with $\rho_y$ the fraction of response entries retained. A heuristic replica derivation reproduces the equations behind these curves, and simulations follow them, including on random orthogonal designs outside the verified class. In semi-synthetic experiments on real biological designs with unequal leverage, the predicted ceiling varies across directions, and high-signal recovery tracks it. These results bring the theory of PLS-SVD closer to what is known for PCA under homogeneous missingness and show that the loss of signal-to-noise ratio observed there does not, by itself, describe missing design entries.
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All authors Anders Gjølbye, Emma Kargaard, Ida Kargaard, Lina Skerath, Hiba Nassar, Lars Kai Hansen

Machine Learning (Statistics)

A Flexible Empirical Bayes Approach to Generalized Linear Models, with Applications to Sparse Logistic Regression

We introduce a flexible empirical Bayes approach for fitting Bayesian generalized linear models. Specifically, we adopt a novel mean-field variational inference (VI) method and the prior is estimated within the VI algorithm, making the method tuning-free. Unlike traditional VI methods that optimize the posterior density function, our approach directly optimizes the posterior mean and prior parameters. This formulation reduces the number of parameters to optimize and enables the use of scalable algorithms such as L-BFGS and stochastic gradient descent. Furthermore, our method automatically determines the optimal posterior based on the prior and likelihood, distinguishing it from existing VI methods that often assume a Gaussian variational. Our approach represents a unified framework applicable to a wide range of exponential family distributions, removing the need to develop unique VI methods for each combination of likelihood and prior distributions. We apply the framework to solve sparse logistic regression and demonstrate the superior predictive performance of our method in extensive numerical studies, by comparing it to prevalent sparse logistic regression approaches.
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Machine Learning (Statistics)

Provably Reliable Classifier Guidance via Cross-Entropy Control

Classifier-guided diffusion models generate conditional samples by augmenting the reverse-time score with the gradient of the log-probability predicted by a probabilistic classifier. In practice, this classifier is usually obtained by minimizing an empirical loss function. While existing statistical theory guarantees good generalization performance when the sample size is sufficiently large, it remains unclear whether such training yields an effective guidance mechanism. We study this question in the context of cross-entropy loss, which is widely used for classifier training. Under mild smoothness assumptions on the classifier, we show that controlling the cross-entropy at each diffusion model step is sufficient to control the corresponding guidance error. In particular, probabilistic classifiers achieving conditional KL divergence $\varepsilon^2$ induce guidance vectors with mean squared error $\widetilde O(d \varepsilon )$, up to constant and logarithmic factors. Our result yields an upper bound on the sampling error of classifier-guided diffusion models and bears resemblance to a reverse log-Sobolev–type inequality. To the best of our knowledge, this is the first result that quantitatively links classifier training to guidance alignment in diffusion models, providing both a theoretical explanation for the empirical success of classifier guidance, and principled guidelines for selecting classifiers that induce effective guidance.
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Machine Learning (Statistics) · Cross-listed from cs.LG

The Powers of Precision: Structure-Informed Detection in Complex Systems – From Customer Churn to Seizure Onset

Emergent phenomena – onset of epileptic seizures, sudden customer churn, or pandemic outbreaks – often arise from hidden causal interactions in complex systems. We propose a machine learning method for their early detection that addresses a core challenge: unveiling and harnessing a system's latent causal structure despite the data-generating process being unknown and partially observed. The method learns an optimal feature representation from a one-parameter family of estimators – powers of the empirical covariance or precision matrix – offering a principled way to tune in to the underlying structure driving the emergence of critical events. A supervised learning module then classifies the learned representation. We prove structural consistency of the family and demonstrate the empirical soundness of our approach on seizure detection and churn prediction, attaining competitive results in both. Beyond prediction, and toward explainability, we ascertain that the optimal covariance power exhibits evidence of good identifiability while capturing structural signatures, thus reconciling predictive performance with interpretable statistical structure.
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All authors Augusto Santos, Teresa Santos, Catarina Rodrigues, José M. F. Moura

Statistics Applications

A new strategy for finite-sample valid prediction of future insurance claims in the regression setting

The extant insurance literature demonstrates a paucity of finite-sample valid prediction intervals of future insurance claims in the regression setting. To address this challenge, this article proposes a new strategy that converts a predictive method in the unsupervised iid (independent identically distributed) setting to a predictive method in the regression setting. In particular, it enables an actuary to obtain infinitely many finite-sample valid prediction intervals in the regression setting.
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Statistics Theory

Thompson sampling: Precise arm-pull dynamics and adaptive inference

Adaptive sampling schemes are well known to create complex dependence that may invalidate conventional inference methods. A recent line of work shows that this need not be the case for UCB-type algorithms in multi-armed bandits. A central emerging theme is a `stability' property with asymptotically deterministic arm-pull counts in these algorithms, making inference as easy as in the i.i.d. setting. In this paper, we study the precise arm-pull dynamics in another canonical class of Thompson-sampling type algorithms. We show that the phenomenology is qualitatively different: the arm-pull count is asymptotically deterministic if and only if the arm is suboptimal or is the unique optimal arm; otherwise it converges in distribution to the unique invariant law of an SDE. This dichotomy uncovers a unifying principle behind many existing (in)stability results: an arm is stable if and only if its interaction with statistical noise is asymptotically negligible. As an application, we show that normalized arm means obey the same dichotomy, with Gaussian limits for stable arms and a semi-universal, non-Gaussian limit for unstable arms. This not only enables the construction of confidence intervals for the unknown mean rewards despite non-normality, but also reveals the potential of developing tractable inference procedures beyond the stable regime. The proofs rely on two new approaches. For suboptimal arms, we develop an `inverse process' approach that characterizes the inverse of the arm-pull count process via a Stieltjes integral. For optimal arms, we adopt a reparametrization of the arm-pull and noise processes that reduces the singularity in the natural SDE to proving the uniqueness of the invariant law of another SDE. We prove the latter by a set of analytic tools, including the parabolic Hörmander condition and the Stroock-Varadhan support theorem.
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Wednesday 28 January

Statistical Methodology

Scalable Dirichlet Process Mixture Models with Unknown Concentration and Adaptive Covariance for High-Dimensional Clustering Applied to Leukemia Transcriptomics

We propose a novel method that performs adaptive clustering with DPMM using collapsed VI, while incorporating weakly-informative priors for DP concentration parameter alpha and base distribution G0. We illustrate the importance of G0 covariance structure and prior choice by considering different parameterisations of the data covariance matrix. On high-dimensional Gaussian simulations, our model demonstrates substantially faster convergence than a state-of-the-art MCMC splice sampler. We further evaluate performances on Negative Binomial simulations and conduct sensitivity analyses to assess robustness on realistic data conditions. Application to a publicly available leukemia transcriptomic data set comprising 72 samples and 2,194 gene expression successfully recovers every known sub-type, all while identifying additional gene expression-based sub-clusters with meaningful biological interpretation.
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All authors Annesh Pal, Aguirre Mimoun, Rodolphe Thiébaut, Boris P. Hejblum

Machine Learning (Statistics)

Multilevel and Sequential Monte Carlo for Training-Free Diffusion Guidance

We address the problem of accurate, training-free guidance for conditional generation in trained diffusion models. Existing methods typically rely on point-estimates to approximate the posterior score, often resulting in biased approximations that fail to capture multimodality inherent to the reverse process of diffusion models. We propose a sequential Monte Carlo (SMC) framework that constructs an unbiased estimator of $p_\theta(y|x_t)$ by integrating over the full denoising distribution via Monte Carlo approximation. To ensure computational tractability, we incorporate variance-reduction schemes based on Multi-Level Monte Carlo (MLMC). Our approach achieves new state-of-the-art results for training-free guidance on CIFAR-10 class-conditional generation, achieving $95.6\%$ accuracy with $3\times$ lower cost-per-success than baselines. On ImageNet, our algorithm achieves $1.5\times$ cost-per-success advantage over existing methods.
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Machine Learning (Statistics)

High-dimensional learning dynamics of multi-pass Stochastic Gradient Descent in multi-index models

The learning dynamics of Stochastic Gradient Descent (SGD) are believed to play an important role in influencing the generalization properties of trained models. While the precise dynamics of how online (one-pass) SGD optimizes the population risk are now understood in a broad range of high-dimensional problems, a comparable understanding of multi-pass SGD for empirical risk minimization is still largely lacking. In this work, we develop an asymptotically exact characterization of the dynamics of multi-pass SGD for a non-convex multi-index model, in the high-dimensional regime where sample size $n$ and data dimension $d$ increase proportionally. We consider any sub-linear batch size $\kappa \asymp n^\alpha$ with $\alpha \in [0,1)$ and a commensurate “critical” scaling of the learning rate, and show that the coordinate-wise dynamics of SGD admit a novel continuous-time scaling limit, given by a system of dynamical mean-field equations that are driven by a scalar Poisson jump process representing the asymptotic limit of SGD sampling noise. This scaling limit connects several previously disparate theories around SGD, namely (i) the classical interpretation of SGD as an approximation to gradient flow on the empirical risk, (ii) the characterization of online SGD via an autonomous ODE in its overlap statistics, and (iii) the coincidence between multi-pass SGD dynamics and diffusion approximations in least-squares problems. We illustrate how these perspectives are recovered by specializing our result to small learning rates, large sample sizes, and linear models, respectively. Outside of these specializations, the scaling limit of SGD is distinct both from diffusion approximations and gradient flow, and may enable SGD to converge to local optima of the non-convex empirical risk with different statistical properties.
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Machine Learning (Statistics)

An efficient, accurate, and interpretable machine learning method for computing probability of failure

We introduce a novel machine learning method called the Penalized Profile Support Vector Machine based on the Gabriel edited set for the computation of the probability of failure for a complex system as determined by a threshold condition on a computer model of system behavior. The method is designed to minimize the number of evaluations of the computer model while preserving the geometry of the decision boundary that determines the probability. It employs an adaptive sampling strategy designed to strategically allocate points near the boundary determining failure and builds a locally linear surrogate boundary that remains consistent with its geometry by strategic clustering of training points. We prove two convergence results and we compare the performance of the method against a number of state of the art classification methods on four test problems. We also apply the method to determine the probability of survival using the Lotka–Volterra model for competing species.
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Machine Learning (Statistics) · Cross-listed from cs.LG

Signal from Structure: Exploiting Submodular Upper Bounds in Generative Flow Networks

Generative Flow Networks (GFlowNets; GFNs) are a class of generative models that learn to sample compositional objects proportional to their a priori unknown value, their reward. We focus on the case where the reward has a specified, actionable structure, namely that it is submodular. We show submodularity can be harnessed to retrieve upper bounds on the reward of compositional objects that have not yet been observed. We provide in-depth analyses of the probability of such bounds occurring, as well as how many unobserved compositional objects can be covered by a bound. Following the Optimism in the Face of Uncertainty principle, we then introduce SUBo-GFN , which uses the submodular upper bounds to train a GFN. We show that SUBo-GFN generates orders of magnitude more learning signal than classical GFNs for the same number of queries to the reward function. We demonstrate the effectiveness of SUBo-GFN in terms of distribution matching and high-quality candidate generation on graph submodular tasks.
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Statistical Methodology

Experimental Design for Matching

Matching mechanisms play a central role in operations management across diverse fields including education, healthcare, and online platforms. However, experimentally comparing a new matching algorithm against a status quo presents some fundamental challenges due to matching interference, where assigning a unit in one matching may preclude its assignment in the other. In this work, we take a design-based perspective to study the design of randomized experiments to compare two predetermined matching plans on a finite population, without imposing outcome or behavioral models. We introduce the notation of a disagreement set, which captures the difference between the two matching plans, and show that it admits a unique decomposition into disjoint alternating paths and cycles with useful structural properties. Based on these properties, we propose the Alternating Path Randomized Design, which sequentially randomizes along these paths and cycles to effectively manage interference. Within a minimax framework, we optimize the conditional randomization probability and show that, for long paths, the optimal choice converges to $\sqrt{2}-1$, minimizing worst-case variance. We establish the unbiasedness of the Horvitz-Thompson estimator and derive a finite-population Central Limit Theorem that accommodates complex and unstable path and cycle structures as the population grows. Furthermore, we extend the design to many-to-one matchings, where capacity constraints fundamentally alter the structure of the disagreement set. Using graph-theoretic tools, including finding augmenting paths and Euler-tour decomposition on an auxiliary unbalanced directed graph, we construct feasible alternating path and cycle decompositions that allow the design and inference results to carry over.
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Machine Learning (Statistics)

Diffusion-based Annealed Boltzmann Generators : benefits, pitfalls and hopes

Sampling configurations at thermodynamic equilibrium is a central challenge in statistical physics. Boltzmann Generators (BGs) tackle it by combining a generative model with a Monte Carlo (MC) correction step to obtain asymptotically unbiased samples from an unnormalized target. Most current BGs use classic MC mechanisms such as importance sampling, which both require tractable likelihoods from the backbone model and scale poorly in high-dimensional, multi-modal targets. We study BGs built on annealed Monte Carlo (aMC), which is designed to overcome these limitations by bridging a simple reference to the target through a sequence of intermediate densities. Diffusion models (DMs) are powerful generative models and have already been incorporated into aMC-based recalibration schemes via the diffusion-induced density path, making them appealing backbones for aMC-BGs. We provide an empirical meta-analysis of DM-based aMC-BGs on controlled multi-modal Gaussian mixtures (varying mode separation, number of modes, and dimension), explicitly disentangling inference effects from learning effects by comparing (i) a perfectly learned DM and (ii) a DM trained from data. Even with a perfect DM, standard integrations using only first-order stochastic denoising kernels fail systematically, whereas second-order denoising kernels can substantially improve performance when covariance information is available. We further propose a deterministic aMC integration based on first-order transport maps derived from DMs, which outperforms the stochastic first-order variant at higher computational cost. Finally, in the learned-DM setting, all DM-aMC variants struggle to produce accurate BGs; we trace the main bottleneck to inaccurate DM log-density estimation. Code available at https://github.com/h2o64/dabg.
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Machine Learning (Statistics)

A Diffusive Classification Loss for Learning Energy-based Generative Models

Score-based generative models have recently achieved remarkable success. While they are usually parameterized by the score, an alternative way is to use a series of time-dependent energy-based models (EBMs), where the score is obtained from the negative input-gradient of the energy. Crucially, EBMs can be leveraged not only for generation, but also for tasks such as compositional sampling or building Boltzmann Generators via Monte Carlo methods. However, training EBMs remains challenging. Direct maximum likelihood is computationally prohibitive due to the need for nested sampling, while score matching, though efficient, suffers from mode blindness. To address these issues, we introduce the Diffusive Classification (DiffCLF) objective, a simple method that avoids blindness while remaining computationally efficient. DiffCLF reframes EBM learning as a supervised classification problem across noise levels, and can be seamlessly combined with standard score-based objectives. We validate the effectiveness of DiffCLF by comparing the estimated energies against ground truth in analytical Gaussian mixture cases, and by applying the trained models to tasks such as model composition and Boltzmann Generator sampling. Our results show that DiffCLF enables EBMs with higher fidelity and broader applicability than existing approaches.
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Statistics Theory

Towards regularized learning from functional data with covariate shift

This paper investigates a general regularization framework for unsupervised domain adaptation in vector-valued regression under the covariate shift assumption, utilizing vector-valued reproducing kernel Hilbert spaces (vRKHS). Covariate shift occurs when the input distributions of the training and test data differ, introducing significant challenges for reliable learning. By restricting the hypothesis space, we develop a practical operator learning algorithm capable of handling functional outputs. We establish optimal convergence rates for the proposed framework under a general source condition, providing a theoretical foundation for regularized learning in this setting. We also propose an aggregation-based approach that forms a linear combination of estimators corresponding to different regularization parameters and different kernels. The proposed approach addresses the challenge of selecting appropriate tuning parameters, which is crucial for constructing a good estimator, and we provide a theoretical justification for its effectiveness. Furthermore, we illustrate the proposed method on a real-world face image dataset, demonstrating robustness and effectiveness in mitigating distributional discrepancies under covariate shift.
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All authors Markus Holzleitner, Sergiy Pereverzyev Jr., Sergei V. Pereverzyev, Vaibhav Silmana, S. Sivananthan

Machine Learning (Statistics)

Efficient Causal Structure Learning via Modular Subgraph Integration

Learning causal structures from observational data remains a fundamental yet computationally intensive task, particularly in high-dimensional settings where existing methods face challenges such as the super-exponential growth of the search space and increasing computational demands. To address this, we introduce VISTA (Voting-based Integration of Subgraph Topologies for Acyclicity), a modular framework that decomposes the global causal structure learning problem into local subgraphs based on Markov Blankets. The global integration is achieved through a weighted voting mechanism that penalizes low-support edges via exponential decay, filters unreliable ones with an adaptive threshold, and ensures acyclicity using a Feedback Arc Set (FAS) algorithm. The framework is model-agnostic, imposing no assumptions on the inductive biases of base learners, is compatible with arbitrary data settings without requiring specific structural forms, and fully supports parallelization. We also theoretically establish finite-sample error bounds for VISTA, and prove its asymptotic consistency under mild conditions. Extensive experiments on both synthetic and real datasets consistently demonstrate the effectiveness of VISTA, yielding notable improvements in both accuracy and efficiency over a wide range of base learners.
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All authors Haixiang Sun, Pengchao Tian, Zihan Zhou, Jielei Zhang, Peiyi Li, Andrew L. Liu

Statistics Theory · Cross-listed from cs.LG

A Theory of Universal Agnostic Learning

We provide a complete theory of optimal universal rates for binary classification in the agnostic setting. This extends the realizable-case theory of Bousquet, Hanneke, Moran, van Handel, and Yehudayoff (2021) by removing the realizability assumption on the distribution. We identify a fundamental tetrachotomy of optimal rates: for every concept class, the optimal universal rate of convergence of the excess error rate is one of $e^{-n}$, $e^{-o(n)}$, $o(n^{-1/2})$, or arbitrarily slow. We further identify simple combinatorial structures which determine which of these categories any given concept class falls into.
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Statistics Applications · Cross-listed from cs.LG

A generative machine learning model for designing metal hydrides applied to hydrogen storage

Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized hydrides, which constrains the discovery of optimal candidates. This work presents a framework that integrates causal discovery with a lightweight generative machine learning model to generate novel metal hydride candidates that may not exist in current databases. Using a dataset of 450 samples (270 training, 90 validation, and 90 testing), the model generates 1,000 candidates. After ranking and filtering, six previously unreported chemical formulas and crystal structures are identified, four of which are validated by density functional theory simulations and show strong potential for future experimental investigation. Overall, the proposed framework provides a scalable and time-efficient approach for expanding hydrogen storage datasets and accelerating materials discovery.
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All authors Xiyuan Liu, Christian Hacker, Shengnian Wang, Yuhua Duan

Machine Learning (Statistics)

Latent-IMH: Efficient Bayesian Inference for Inverse Problems with Approximate Operators

We study sampling from posterior distributions in Bayesian linear inverse problems where $A$, the parameters to observables operator, is computationally expensive. In many applications, $A$ can be factored in a manner that facilitates the construction of a cost-effective approximation $\tilde{A}$. In this framework, we introduce Latent-IMH, a sampling method based on the Metropolis-Hastings independence (IMH) sampler. Latent-IMH first generates intermediate latent variables using the approximate $\tilde{A}$, and then refines them using the exact $A$. Its primary benefit is that it shifts the computational cost to an offline phase. We theoretically analyze the performance of Latent-IMH using KL divergence and mixing time bounds. Using numerical experiments on several model problems, we show that, under reasonable assumptions, it outperforms state-of-the-art methods such as the No-U-Turn sampler (NUTS) in computational efficiency. In some cases, Latent-IMH can be orders of magnitude faster than existing schemes.
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Machine Learning (Statistics)

VSCOUT: A Hybrid Variational Autoencoder Approach to Outlier Detection in High-Dimensional Retrospective Monitoring

Modern industrial and service processes generate high-dimensional, non-Gaussian, and contamination-prone data that challenge the foundational assumptions of classical Statistical Process Control (SPC). Heavy tails, multimodality, nonlinear dependencies, and sparse special-cause observations can distort baseline estimation, mask true anomalies, and prevent reliable identification of an in-control (IC) reference set. To address these challenges, we introduce VSCOUT, a distribution-free framework designed specifically for retrospective (Phase I) monitoring in high-dimensional settings. VSCOUT combines an Automatic Relevance Determination Variational Autoencoder (ARD-VAE) architecture with ensemble-based latent outlier filtering and changepoint detection. The ARD prior isolates the most informative latent dimensions, while the ensemble and changepoint filters identify pointwise and structural contamination within the determined latent space. A second-stage retraining step removes flagged observations and re-estimates the latent structure using only the retained inliers, mitigating masking and stabilizing the IC latent manifold. This two-stage refinement produces a clean and reliable IC baseline suitable for subsequent Phase II deployment. Extensive experiments across benchmark datasets demonstrate that VSCOUT achieves superior sensitivity to special-cause structure while maintaining controlled false alarms, outperforming classical SPC procedures, robust estimators, and modern machine-learning baselines. Its scalability, distributional flexibility, and resilience to complex contamination patterns position VSCOUT as a practical and effective method for retrospective modeling and anomaly detection in AI-enabled environments.
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Statistics Applications

A Survival Framework for Estimating Child Mortality Rates using Multiple Data Types

Child mortality is an important population health indicator. However, many countries lack high-quality vital registration to measure child mortality rates precisely and reliably over time. Research endeavors such as those by the United Nations Inter-agency Group for Child Mortality Estimation (UN IGME) and the Global Burden of Disease (GBD) study leverage statistical models and available data to estimate child survival summaries including neonatal, infant, and under-five mortality rates. UN IGME fits separate models for each age group and the GBD uses a multi-step modeling process. We propose a Bayesian survival framework to estimate temporal trends in the probability of survival as a function of age, up to the fifth birthday, with a single model. Our framework integrates all data types that are used by UN IGME: household surveys, vital registration, and other pre-processed mortality rates. We demonstrate that our framework is applicable to any country using log-logistic and piecewise-exponential survival functions, and discuss findings for four example countries with diverse data profiles: Kenya, Brazil, Estonia, and Syrian Arab Republic. Our model produces estimates of the three survival summaries that are in broad agreement with both the data and the UN IGME estimates, but in addition gives the complete survival curve.
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Machine Learning (Statistics)

Demystifying Prediction Powered Inference

Machine learning predictions are increasingly used to supplement incomplete or costly-to-measure outcomes in fields such as biomedical research, environmental science, and social science. However, treating predictions as ground truth introduces bias while ignoring them wastes valuable information. Prediction-Powered Inference (PPI) offers a principled framework that leverages predictions from large unlabeled datasets to improve statistical efficiency while maintaining valid inference through explicit bias correction using a smaller labeled subset. Despite its potential, the growing PPI variants and the subtle distinctions between them have made it challenging for practitioners to determine when and how to apply these methods responsibly. This paper demystifies PPI by synthesizing its theoretical foundations, methodological extensions, connections to existing statistics literature, and diagnostic tools into a unified practical workflow. Using the MOSAIKS housing price data, we show that PPI variants produce tighter confidence intervals than complete-case analysis, but that double-dipping, i.e. reusing training data for inference, leads to anti-conservative confidence intervals and below-nominal coverage. Under missing-not-at-random mechanisms, all methods, including classical inference using only labeled data, yield biased estimates. We provide a decision flowchart linking assumption violations to appropriate PPI variants, a summary table of representative methods, and practical diagnostic strategies for evaluating core assumptions. By framing PPI as a general recipe rather than a single estimator, this work bridges methodological innovation and applied practice, helping researchers responsibly integrate predictions into valid inference.
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All authors Yilin Song, Dan M. Kluger, Harsh Parikh, Tian Gu

Statistical Methodology

Effective Sample Size for Functional Spatial Data

The effective sample size quantifies the amount of independent information contained in a dataset, accounting for redundancy due to correlation between observations. While widely used in geostatistics for scalar data, its extension to functional spatial data has remained largely unexplored. In this work, we introduce a novel definition of the effective sample size for functional geostatistical data, employing the trace-covariogram as a measure of correlation, and show that it retains the intuitive properties of the classical scalar ESS. We illustrate the behavior of this measure using a functional autoregressive process, demonstrating how serial dependence and the allocation of variability across eigen-directions influence the resulting functional ESS. Finally, the approach is applied to a real meteorological dataset of geometric vertical velocities over a portion of the Earth, showing how the method can quantify redundancy and determine the effective number of independent curves in functional spatial datasets.
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All authors Alfredo Alegría, John Gómez, Jorge Mateu, Ronny Vallejos

Statistical Methodology

Joint estimation of the basic reproduction number and serial interval using Sequential Bayes

Early in an infectious disease outbreak, timely and accurate estimation of the basic reproduction number ($R_0$) and the serial interval (SI) is critical for understanding transmission dynamics and informing public health responses. While many methods estimate these quantities separately, and a small number jointly estimate them from incidence data, existing joint approaches are largely likelihood-based and do not fully exploit prior information. We propose a novel Bayesian framework for the joint estimation of $R_0$ and the serial interval using only case count data, implemented through a sequential Bayes approach. Our method assumes an SIR model and employs a mildly informative joint prior constructed by linking log-Gamma marginal distributions for $R_0$ and the SI via a Gaussian copula, explicitly accounting for their dependence. The prior is updated sequentially as new incidence data become available, allowing for real-time inference. We assess the performance of the proposed estimator through extensive simulation studies under correct model specification as well as under model misspecification, including when the true data come from an SEIR or SEAIR model, and under varying degrees of prior misspecification. Comparisons with the widely used White and Pagano likelihood-based joint estimator show that our approach yields substantially more precise and stable estimates of $R_0$, with comparable or improved bias, particularly in the early stages of an outbreak. Estimation of the SI is more sensitive to prior misspecification; however, when prior information is reasonably accurate, our method provides reliable SI estimates and remains more stable than the competing approach. We illustrate the practical utility of the proposed method using Canadian COVID-19 incidence data at both national and provincial levels.
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