Machine Learning (Statistics) · Cross-listed from cs.LG
Exploring Topological Bias in Heterogeneous Graph Neural Networks
Yihan Zhang
Graph Neural Networks (GNNs) are characterized by their capacity of processing graph-structured data. However, due to the sparsity of labels under semi-supervised learning, they have been found to exhibit biased performance on specific nodes. This kind of bias has been validated to correlate with topological structure and is considered as a bottleneck of GNNs' performance. Existing work focuses on the study of homogeneous GNNs and little
attention has been given to topological bias in Heterogeneous Graph Neural Networks (HGNNs). In this work, firstly, in order to distinguish distinct meta relations, we apply meta-weighting to the adjacency
matrix of a heterogeneous graph. Based on the modified adjacency
matrix, we leverage PageRank along with the node label information to construct a projection. The constructed projection effectively maps nodes to values that strongly correlated with model performance when using
datasets both with and without intra-type connections, which demonstrates the universal existence of topological bias in HGNNs. To handle this bias, we propose a debiasing structure based on the difference in the mapped values of nodes and use it along with the original graph structure for contrastive learning. Experiments on three public
datasets verify the effectiveness of the proposed method in improving HGNNs' performance and debiasing.
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Machine Learning (Statistics) · Cross-listed from cs.LG
Robustness Test for AI Forecasting of Hurricane Florence Using FourCastNetv2 and Random Perturbations of the Initial Condition
Adam Lizerbram, Shane Stevenson, Iman Khadir et al. (+2 more)
Understanding the robustness of a weather
forecasting model with respect to input noise or different uncertainties is important in assessing its output reliability, particularly for extreme weather events like hurricanes. In this paper, we test sensitivity and robustness of an artificial intelligence (AI) weather
forecasting model: NVIDIAs FourCastNetv2 (FCNv2). We conduct two experiments designed to assess model output under different levels of injected noise in the models initial condition. First, we perturb the initial condition of Hurricane Florence from the European Centre for Medium-Range Weather Forecasts (ECMWF) Reanalysis v5 (ERA5)
dataset (September 13-16, 2018) with varying amounts of Gaussian noise and examine the impact on predicted trajectories and forecasted storm intensity. Second, we start FCNv2 with fully random initial conditions and observe how the model responds to nonsensical inputs. Our results indicate that FCNv2 accurately preserves hurricane features under low to moderate noise injection. Even under high levels of noise, the model maintains the general storm trajectory and structure, although positional accuracy begins to degrade. FCNv2 consistently underestimates storm intensity and persistence across all levels of injected noise. With full random initial conditions, the model generates smooth and cohesive forecasts after a few timesteps, implying the models tendency towards stable, smoothed outputs. Our approach is simple and portable to other data-driven AI weather
forecasting models.
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All authors Adam Lizerbram, Shane Stevenson, Iman Khadir, Matthew Tu, Samuel S. P. Shen
Machine Learning (Statistics) · Cross-listed from cs.LG
Uncertainty Quantification for Scientific Machine Learning using Sparse Variational Gaussian Process Kolmogorov-Arnold Networks (SVGP KAN)
Y. Sungtaek Ju
Kolmogorov-Arnold Networks have emerged as interpretable alternatives to traditional multi-layer perceptrons. However, standard implementations lack principled uncertainty quantification capabilities essential for many scientific applications. We present a framework integrating sparse variational Gaussian process inference with the Kolmogorov-Arnold
topology, enabling scalable
Bayesian inference with computational complexity quasi-linear in sample size. Through analytic moment matching, we propagate uncertainty through deep additive structures while maintaining interpretability. We use three example studies to demonstrate the framework's ability to distinguish aleatoric from epistemic uncertainty: calibration of heteroscedastic measurement noise in fluid flow reconstruction, quantification of prediction confidence degradation in multi-step
forecasting of advection-
diffusion dynamics, and out-of-distribution detection in convolutional autoencoders. These results suggest Sparse Variational Gaussian Process Kolmogorov-Arnold Networks (SVGP KANs) is a promising architecture for uncertainty-aware learning in scientific machine learning.
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Statistical Methodology
Does Rerandomization Help Beyond Covariate Adjustment? A Review and Guide for Theory and Practice
Antônio Carlos Herling Ribeiro Junior and Zach Branson
Rerandomization is a modern experimental design technique that repeatedly randomizes treatment assignments until
covariates are deemed balanced between treatment groups. This enhances the precision and coherence of causal effect
estimators, mitigates false discoveries from p-hacking, and increases statistical power. Recent work suggests that balancing
covariates via rerandomization does not alter the asymptotic precision of
covariate-adjusted
estimators, thereby making it unclear whether rerandomization is worthwhile if adjusted
estimators are used. However, these results have two key caveats. First, these results are asymptotic, leaving finite sample performance unknown. Second, these results focus on precision, while other potential benefits, such as increased coherence among flexible
estimators, remain understudied. Hence, in this paper we provide three main contributions: (i) a comprehensive review of the rerandomization literature, covering historical foundations, theoretical developments, and recent methodological advancements, (ii) an extensive simulation study examining finite-sample performance, and (iii) a practical guide for practitioners. Our study compares precision, coherence, power, and coverage of various
estimators under rerandomization versus complete randomization. We find rerandomization to be a complementary design strategy that enhances the precision, robustness, and reliability of causal effect
estimators, especially for smaller sample sizes.
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Statistical Methodology
A Functional Approach to Testing Overall Effect of Interaction Between DNA Methylation and SNPs
Yvelin Gansou, Karim Oualkacha, Marzia Angela Cremona et al. (+1 more)
We introduce a test for the overall effect of interaction between DNA methylation and a set of single nucleotide polymorphisms (SNPs) on a quantitative phenotype. The developed inference procedure is based on a functional approach that extends existing regression models in functional data analysis. Through extensive simulations, we show that the proposed test effectively controls type I error rates and highlights increased empirical power over existing methods, particularly when multiple interactions are present. The use of the proposed test is illustrated with an application to data from obesity patients and controls.
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All authors Yvelin Gansou, Karim Oualkacha, Marzia Angela Cremona, Lajmi Lakhal-Chaieb
Machine Learning (Statistics)
One-Step Diffusion Samplers via Self-Distillation and Deterministic Flow
Pascal Jutras-Dube, Jiaru Zhang, Ziran Wang et al. (+1 more)
Sampling from unnormalized target distributions is a fundamental yet challenging task in machine learning and statistics. Existing sampling
algorithms typically require many iterative steps to produce high-quality samples, leading to high computational costs. We introduce one-step
diffusion samplers which learn a step-conditioned ODE so that one large step reproduces the trajectory of many small ones via a state-space consistency loss. We further show that standard ELBO estimates in
diffusion samplers degrade in the few-step regime because common discrete integrators yield mismatched forward/backward transition kernels. Motivated by this analysis, we derive a deterministic-flow (DF) importance weight for ELBO estimation without a backward kernel. To calibrate DF, we introduce a volume-consistency regularization that aligns the accumulated volume change along the flow across step resolutions. Our proposed sampler therefore achieves both fast sampling and stable evidence estimate in only one or few steps. Across challenging synthetic and
Bayesian benchmarks, it achieves competitive sample quality with orders-of-magnitude fewer network evaluations while maintaining robust ELBO estimates.
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All authors Pascal Jutras-Dube, Jiaru Zhang, Ziran Wang, Ruqi Zhang
Statistical Methodology
Exchangeable Gaussian Processes with application to epidemics
Lampros Bouranis, Petros Barmpounakis, Nikolaos Demiris et al. (+1 more)
We develop a
Bayesian non-parametric framework based on multi-task Gaussian processes, appropriate for temporal shrinkage. We focus on a particular class of dynamic hierarchical models to obtain evidence-based knowledge of infectious disease burden. These models induce a parsimonious way to capture cross-dependence between groups while retaining a natural interpretation based on an underlying mean process, itself expressed as a Gaussian process. We analyse distinct types of outbreak data from recent epidemics and find that the proposed models result in improved predictive ability against competing alternatives.
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All authors Lampros Bouranis, Petros Barmpounakis, Nikolaos Demiris, Konstantinos Kalogeropoulos
Machine Learning (Statistics)
How to Tame Your LLM: Semantic Collapse in Continuous Systems
C. M. Wyss
We develop a general theory of semantic dynamics for large
language models by formalizing them as Continuous State Machines (CSMs): smooth dynamical systems whose latent
manifolds evolve under probabilistic transition operators. The associated transfer operator $P: L^2(M,\mu) \to L^2(M,\mu)$ encodes the propagation of semantic mass. Under mild regularity assumptions (compactness, ergodicity, bounded Jacobian), $P$ is compact with discrete spectrum. Within this setting, we prove the Semantic Characterization
Theorem (SCT): the leading eigenfunctions of $P$ induce finitely many spectral basins of invariant meaning, each definable in an o-minimal structure over $\mathbb{R}$. Thus spectral lumpability and logical tameness coincide. This explains how discrete symbolic semantics can emerge from continuous computation: the continuous activation
manifold collapses into a finite, logically interpretable ontology. We further extend the SCT to
stochastic and adiabatic (time-inhomogeneous) settings, showing that slowly drifting kernels preserve compactness, spectral coherence, and basin structure.
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Machine Learning (Statistics) · Cross-listed from math.DS
Continuous-Time Homeostatic Dynamics for Reentrant Inference Models
Byung Gyu Chae
We formulate the Fast-Weights Homeostatic Reentry Network (FHRN) as a continuous-time neural-ODE system, revealing its role as a norm-regulated reentrant dynamical process. Starting from the discrete reentry rule $x_t = x_t^{(\mathrm{ex})} + \gamma\, W_r\, g(\|y_{t-1}\|)\, y_{t-1}$, we derive the coupled system $\dot{y}=-y+f(W_ry;\,x,\,A)+g_{\mathrm{h}}(y)$ showing that the network couples fast associative
memory with global radial homeostasis. The dynamics admit bounded attractors governed by an energy functional, yielding a ring-like
manifold. A Jacobian spectral analysis identifies a reflective regime in which reentry induces stable oscillatory trajectories rather than divergence or collapse. Unlike continuous-time recurrent neural networks or
liquid neural networks, FHRN achieves stability through population-level gain modulation rather than fixed recurrence or
neuron-local time adaptation. These results establish the reentry network as a distinct class of self-referential neural dynamics supporting recursive yet bounded computation.
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Machine Learning (Statistics)
Foundations of Diffusion Models in General State Spaces: A Self-Contained Introduction
Vincent Pauline, Tobias Höppe, Kirill Neklyudov et al. (+3 more)
Although
diffusion models now occupy a central place in generative modeling, introductory treatments commonly assume Euclidean data and seldom clarify their connection to discrete-state analogues. This article is a self-contained primer on
diffusion over general state spaces, unifying continuous domains and discrete/categorical structures under one lens. We develop the discrete-time view (forward noising via Markov kernels and learned reverse dynamics) alongside its continuous-time limits –
stochastic differential equations (SDEs) in $\mathbb{R}^d$ and continuous-time Markov chains (CTMCs) on finite alphabets – and derive the associated Fokker–Planck and master equations. A common variational treatment yields the ELBO that underpins standard training losses. We make explicit how forward corruption choices – Gaussian processes in continuous spaces and structured categorical transition kernels (uniform, masking/absorbing and more) in discrete spaces – shape reverse dynamics and the ELBO. The presentation is layered for three audiences: newcomers seeking a self-contained intuitive introduction;
diffusion practitioners wanting a global theoretical synthesis; and continuous-
diffusion experts looking for an analogy-first path into discrete
diffusion. The result is a unified roadmap to modern
diffusion methodology across continuous domains and discrete sequences, highlighting a compact set of reusable proofs, identities, and core theoretical principles.
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All authors Vincent Pauline, Tobias Höppe, Kirill Neklyudov, Alexander Tong, Stefan Bauer, Andrea Dittadi
Machine Learning (Statistics)
Control Consistency Losses for Diffusion Bridges
Samuel Howard, Nikolas Nüsken and Jakiw Pidstrigach
Simulating the conditioned dynamics of
diffusion processes, given their initial and terminal states, is an important but challenging problem in the sciences. The difficulty is particularly pronounced for rare events, for which the unconditioned dynamics rarely reach the terminal state. In this work, we propose a novel approach for learning
diffusion bridges based on a self-consistency property of the optimal control. The resulting
algorithm learns the conditioned dynamics in an iterative online manner, and exhibits strong performance in a range of empirical settings without requiring differentiation through simulated trajectories. Beyond the
diffusion bridge setting, we draw connections between our self-consistency framework and recent advances in the wider
stochastic optimal control literature.
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Statistical Methodology
Model-Free Assessment of Simulator Fidelity via Quantile Curves
Garud Iyengar, Yu-Shiou Willy Lin and Kaizheng Wang
As generative AI models are increasingly used to simulate real-world systems, quantifying the “sim-to-real” gap is critical. For each input setting of interest – which we call a scenario, such as a survey question or operating condition – the real and simulated systems are associated with unobserved latent population parameters, and their discrepancy varies across scenarios. A fundamental challenge is that, for any given scenario, this discrepancy cannot be observed directly, since both systems are accessible only through finite samples, often of heterogeneous sizes across scenarios. Standard predictive inference methods are therefore ill-suited, as they quantify uncertainty in observable outputs rather than latent population parameters. To address this, we construct confidence sets for these latent parameters and use them to derive a robust proxy for the sim-to-real discrepancy. We then estimate the
quantile function of this proxy to obtain a distribution-level risk profile of the simulator, which supports a broad range of statistical summaries, including statistical inference for the real output distribution in a new scenario, the calculation of risk measures like Conditional Value-at-Risk (CVaR), and principled comparisons across simulators. Our method is model-agnostic and handles general output spaces, such as categorical survey responses and continuous multi-dimensional data. We demonstrate the practical utility of this method by evaluating the
alignment of four major LLMs with human populations on the WorldValueBench
dataset.
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Statistical Methodology · Cross-listed from cs.AI
Detecting Perspective Shifts in Multi-agent Systems
Eric Bridgeford and Hayden Helm
Generative models augmented with external tools and update mechanisms (or
agents) have demonstrated capabilities beyond intelligent prompting of base models. As
agent use proliferates, dynamic multi-
agent systems have naturally emerged. Recent work has investigated the theoretical and empirical properties of low-dimensional representations of
agents based on query responses at a single time point. This paper introduces the Temporal Data Kernel Perspective Space (TDKPS), which jointly embeds
agents across time, and proposes several novel hypothesis tests for detecting behavioral change at the
agent- and group-level in black-box multi-
agent systems. We characterize the empirical properties of our proposed tests, including their sensitivity to key hyperparameters, in simulations motivated by a multi-
agent system of evolving digital personas. Finally, we demonstrate via natural experiment that our proposed tests detect changes that correlate sensitively, specifically, and significantly with a real exogenous event. As far as we are aware, TDKPS is the first principled framework for monitoring behavioral dynamics in black-box multi-
agent systems – a critical capability as generative
agent deployment continues to scale.
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Machine Learning (Statistics)
Towards a unified framework for guided diffusion models
Yuchen Jiao, Yuxin Chen and Gen Li
Guided or controlled data generation with
diffusion models\blfootnote{Partial preliminary results of this work appeared in International Conference on Machine Learning 2025 \citep{li2025provable}.} has become a cornerstone of modern generative modeling. Despite substantial advances in
diffusion model theory, the theoretical understanding of guided
diffusion samplers remains severely limited. We make progress by developing a unified algorithmic and theoretical framework that accommodates both
diffusion guidance and reward-guided
diffusion. Aimed at fine-tuning
diffusion models to improve certain rewards, we propose injecting a reward guidance term – constructed from the difference between the original and reward-reweighted scores – into the backward
diffusion process, and rigorously quantify the resulting reward improvement over the unguided counterpart. As a key application, our framework shows that classifier-free guidance (CFG) decreases the expected reciprocal of the classifier probability, providing the first theoretical characterization of the specific performance metric that CFG improves for general target distributions. When applied to reward-guided
diffusion, our framework yields a new sampler that is easy-to-train and requires no full
diffusion trajectories during training. Numerical experiments further corroborate our theoretical findings.
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Machine Learning (Statistics)
Learning Causality for Longitudinal Data
Mouad EL Bouchattaoui
This thesis develops methods for causal inference and causal representation learning (CRL) in high-dimensional, time-varying data. The first contribution introduces the Causal Dynamic Variational Autoencoder (CDVAE), a model for estimating Individual Treatment Effects (ITEs) by capturing unobserved heterogeneity in treatment response driven by latent risk factors that affect only outcomes. CDVAE comes with theoretical guarantees on valid latent adjustment and generalization bounds for ITE error. Experiments on synthetic and real
datasets show that CDVAE outperforms baselines, and that state-of-the-art models greatly improve when augmented with its latent substitutes, approaching oracle performance without access to true adjustment variables. The second contribution proposes an efficient framework for long-term counterfactual regression based on RNNs enhanced with Contrastive Predictive Coding (CPC) and InfoMax. It captures long-range dependencies under time-varying confounding while avoiding the computational cost of
transformers, achieving state-of-the-art results and introducing CPC into causal inference. The third contribution advances CRL by addressing how latent causes manifest in observed variables. We introduce a model-agnostic interpretability layer based on the geometry of the decoder Jacobian. A sparse self-expression prior induces modular, possibly overlapping groups of observed features aligned with shared latent influences. We provide recovery guarantees in both disjoint and overlapping settings and show that meaningful latent-to-observed structure can be recovered without anchor features or single-parent assumptions. Scalable Jacobian-based regularization techniques are also developed.
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Statistics Theory · Cross-listed from cs.IT
Bounds on Maximal Leakage over Bayesian Networks
Anuran Makur and Japneet Singh
Maximal leakage quantifies the leakage of information from data $X \in \mathcal{X}$ due to an observation $Y$. While fundamental properties of maximal leakage, such as data processing, sub-additivity, and its connection to mutual information, are well-established, its behavior over
Bayesian networks is not well-understood and existing bounds are primarily limited to binary $\mathcal{X}$. In this paper, we investigate the behavior of maximal leakage over
Bayesian networks with finite alphabets. Our bounds on maximal leakage are established by utilizing coupling-based characterizations which exist for channels satisfying certain conditions. Furthermore, we provide more general conditions under which such coupling characterizations hold for $|\mathcal{X}| = 4$. In the course of our analysis, we also present a new simultaneous coupling result on maximal leakage exponents. Finally, we illustrate the effectiveness of the proposed bounds with some examples.
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Statistics Theory
Concentration bounds for intrinsic dimension estimation using Gaussian kernels
Martin Andersson
We prove finite-sample concentration and anti-concentration bounds for dimension estimation using Gaussian kernel sums. Our bounds provide explicit dependence on sample size, bandwidth, and local
geometric and distributional parameters, characterizing precisely how regularity conditions influence statistical performance. We also propose a bandwidth selection heuristic using derivative information, supported by numerical experiments.
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Statistics Applications
Clustering country-level all-cause mortality data: a review
Pedro Menezes de Araujo, Isobel Claire Gormley and Thomas Brendan Murphy
Mortality data are relevant to demography, public health, and actuarial science. Whilst clustering is increasingly used to explore patterns in such data, no study has reviewed its application to country-level all-cause mortality. This review therefore summarises recent work and addresses key questions: why clustering is used, which mortality data are analysed, which methods are most common, and what main findings emerge. To address these questions, we examine studies applying clustering to country-level all-cause mortality, focusing on mortality indices, data sources, and methodological choices, and we replicate some approaches using Human Mortality Database (HMD) data. Our analysis reveals that clustering is mainly motivated by
forecasting and by studying convergence and inequality. Most studies use HMD data from developed countries and rely on k-means, hierarchical, or functional clustering. Main findings include a persistent East-West European division across applications, with clustering generally improving forecast accuracy over single-country models. Overall, this review highlights the methodological range in the literature, summarises clustering results, and identifies gaps, such as the limited evaluation of clustering quality and the underuse of data from countries outside the high-income world.
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Machine Learning (Statistics)
Provable FDR Control for Deep Feature Selection: Deep MLPs and Beyond
Kazuma Sawaya
We develop a flexible feature selection framework based on deep neural networks that approximately controls the false discovery rate (FDR), a measure of Type-I error. The method applies to architectures whose first layer is fully connected. From the second layer onward, it accommodates multilayer perceptrons (MLPs) of arbitrary width and depth, convolutional and recurrent networks,
attention mechanisms, residual connections, and dropout. The procedure also accommodates
stochastic gradient descent with data-independent initializations and learning rates. To the best of our knowledge, this is the first work to provide a theoretical guarantee of FDR control for feature selection within such a general deep learning setting. Our analysis is built upon a multi-index data-generating model and an asymptotic regime in which the feature dimension $n$ diverges faster than the latent dimension $q^{*}$, while the sample size, the number of training iterations, the network depth, and hidden layer widths are left unrestricted. Under this setting, we show that each coordinate of the gradient-based feature-importance vector admits a marginal normal approximation, thereby supporting the validity of asymptotic FDR control. As a theoretical limitation, we assume $\mathbf{B}$-right orthogonal invariance of the design
matrix, and we discuss broader generalizations. We also present numerical experiments that underscore the theoretical findings.
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Machine Learning (Statistics)
Recurrent Neural Networks with Linear Structures for Electricity Price Forecasting
Souhir Ben Amor and Florian Ziel
We present a novel recurrent neural network architecture specifically designed for day-ahead electricity price
forecasting, aimed at improving short-term decision-making and operational management in energy systems. Our combined
forecasting model embeds linear structures, such as expert models and Kalman filters, into recurrent networks, enabling efficient computation and enhanced interpretability. The design leverages the strengths of both linear and non-linear model structures, allowing it to capture all relevant stylized price characteristics in power
markets, including calendar and autoregressive effects, as well as influences from load, renewable energy, and related fuel and carbon
markets. For empirical testing, we use hourly data from the largest European electricity
market spanning 2018 to 2025 in a comprehensive
forecasting study, comparing our model against state-of-the-art approaches, particularly high-dimensional linear and neural network models. In terms of RMSE, the proposed model achieves approximately 11% higher accuracy than the best-performing
benchmark. We evaluate the contributions of the interpretable model components and conclude on the impact of combining linear and non-linear structures. We further evaluate the temporal robustness of the model by examining the stability of hyperparameters and the economic significance of key features. Additionally, we introduce a probabilistic extension to quantify forecast uncertainty.
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Statistical Methodology
Tensor Neyman-Pearson Classification: Theory, Algorithms, and Error Control
Lingchong Liu, Elynn Chen, Yuefeng Han et al. (+1 more)
Biochemical discovery increasingly relies on classifying molecular structures when the consequences of different errors are highly asymmetric. In mutagenicity and carcinogenicity, misclassifying a harmful compound as benign can trigger substantial scientific, regulatory, and health risks, whereas false alarms primarily increase laboratory workload. Modern representations transform molecular graphs into persistence image tensors that preserve multiscale
geometric and topological structure, yet existing tensor classifiers and deep tensor neural networks provide no finite-sample guarantees on type I error and often exhibit severe error inflation in practice. We develop the first Tensor Neyman-Pearson (Tensor-NP) classification framework that achieves finite-sample control of type I error while exploiting the multi-mode structure of tensor data. Under a tensor-normal mixture model, we derive the oracle NP discriminant, characterize its Tucker low-rank
manifold geometry, and establish tensor-specific margin and conditional detection conditions enabling high-probability bounds on excess type II error. We further propose a Discriminant Tensor Iterative Projection
estimator and a Tensor-NP Neural Classifier combining deep learning with Tensor-NP umbrella calibration, yielding the first distribution-free NP-valid methods for multiway data. Across four biochemical
datasets, Tensor-NP classifiers maintain type I errors at prespecified levels while delivering competitive type II error performance, providing reliable tools for asymmetric-risk decisions with complex molecular tensors.
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All authors Lingchong Liu, Elynn Chen, Yuefeng Han, Lucy Xia
Machine Learning (Statistics) · Cross-listed from cs.LG
Reliable Statistical Guarantees for Conformal Predictors with Small Datasets
Miguel Sánchez-Domínguez, Lucas Lacasa, Javier de Vicente et al. (+2 more)
Surrogate models (including deep neural networks and other machine learning
algorithms in supervised learning) are capable of approximating arbitrarily complex, high-dimensional input-output problems in science and engineering, but require a thorough data-agnostic uncertainty quantification analysis before these can be deployed for any safety-critical application. The standard approach for data-agnostic uncertainty quantification is to use conformal prediction (CP), a well-established framework to build uncertainty models with proven statistical guarantees that do not assume any shape for the error distribution of the surrogate model. However, since the classic statistical guarantee offered by CP is given in terms of bounds for the marginal coverage, for small calibration set sizes (which are frequent in realistic surrogate modelling that aims to quantify error at different regions), the potentially strong dispersion of the coverage distribution around its average negatively impacts the relevance of the uncertainty model's statistical guarantee, often obtaining coverages below the expected value, resulting in a less applicable framework. After providing a gentle presentation of uncertainty quantification for surrogate models for machine learning practitioners, in this paper we bridge the gap by proposing a new statistical guarantee that offers probabilistic information for the coverage of a single conformal predictor. We show that the proposed framework converges to the standard solution offered by CP for large calibration set sizes and, unlike the classic guarantee, still offers relevant information about the coverage of a conformal predictor for small data sizes. We validate the methodology in a suite of examples, and implement an open access software solution that can be used alongside common conformal prediction libraries to obtain uncertainty models that fulfil the new guarantee.
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All authors Miguel Sánchez-Domínguez, Lucas Lacasa, Javier de Vicente, Gonzalo Rubio, Eusebio Valero
Machine Learning (Statistics) · Cross-listed from cs.LG
GraphBench: Next-generation graph learning benchmarking
Timo Stoll, Chendi Qian, Ben Finkelshtein et al. (+16 more)
Machine learning on graphs has made substantial progress across domains such as molecular property prediction and chip design. Yet benchmarking practices remain fragmented, often relying on narrow, task-specific
datasets and inconsistent evaluation protocols, hindering reproducibility and broader progress. With the recent popularity of graph foundation models, these weaknesses have become apparent, as existing
benchmarks are insufficient for thorough evaluation. To address these challenges, we introduce GraphBench, a comprehensive
benchmark suite spanning diverse real-world domains and task settings, including node-level, edge-level, graph-level, and generative tasks. GraphBench provides standardized evaluation protocols, including consistent
dataset splits and metrics for assessing out-of-distribution generalization across selected tasks, as well as a unified hyperparameter-tuning framework. We further evaluate GraphBench with recent message-passing neural networks and graph
transformer models, establishing principled baselines for future research. See www.graphbench.io for further details.
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All authors Timo Stoll, Chendi Qian, Ben Finkelshtein, Ali Parviz, Darius Weber, Fabrizio Frasca, Hadar Shavit, Antoine Siraudin, Arman Mielke, Marie Anastacio, Erik Müller, Maya Bechler-Speicher, Michael Bronstein, Mikhail Galkin, Holger Hoos, Mathias Niepert, Bryan Perozzi, Jan Tönshoff, Christopher Morris
Statistical Methodology
Detecting Impact of the Great Recession on Macroeconomic Indicators
Shuvrarghya Ghosh, Arkaprava Roy, Anindya Roy et al. (+1 more)
We study structural changes in multivariate time series by estimating and comparing stationary graphs of macroeconomic time series before and after an economic crisis, such as the Great Recession. Building on a latent time series framework called Orthogonally-rotated Univariate Time-series (OUT), we propose a shared-parameter framework-the spOUT autoregressive model (spOUTAR)-that jointly models two related multivariate time series and enables coherent
Bayesian estimation of their corresponding stationary precision
matrices. This framework provides a principled mechanism for detecting and quantifying which conditional relationships among the variables changed or formed following the crisis. Specifically, we study the impact of the Great Recession (December 2007-June 2009) that substantially disrupted global and national economies, prompting long-lasting shifts in macroeconomic indicators and their interrelationships. While many studies document its economic consequences, less is known about how the underlying conditional dependency structure among economic variables changed as economies moved from pre-crisis stability through the shock and back to normalcy. Using the proposed approach to analyze U.S. and OECD macroeconomic data, we demonstrate that spOUTAR effectively captures recession-induced changes in stationary graphical structure, offering a flexible and interpretable tool for studying structural shifts in economic systems.
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All authors Shuvrarghya Ghosh, Arkaprava Roy, Anindya Roy, Subhashis Ghosal
Statistical Methodology
Multi-source Learning for Target Population by High-dimensional Calibration
Haoxiang Zhan, Jae Kwang Kim and Yumou Qiu
Multi-source learning is an emerging area of research in statistics, where information from multiple
datasets with heterogeneous distributions is combined to estimate the parameter of interest for a target population without observed responses. We propose a high-dimensional debiased calibration (HDC) method and a multi-source HDC (MHDC)
estimator for general estimating equations. The HDC method uses a novel approach to achieve Neyman orthogonality for the target parameter via high-dimensional
covariate balancing on an augmented set of
covariates. It avoids the augmented inverse probability weighting formulation and leads to an easier optimization
algorithm for the target parameter in estimating equations and M-estimation. The proposed MHDC
estimator integrates multi-source data while supporting flexible specifications for both density ratio and outcome regression models, achieving multiple robustness against model misspecification. Its asymptotic normality is established, and a specification test is proposed to examine the transferability condition for the multi-source data. Compared to the linear combination of single-source HDC
estimators, the MHDC
estimator improves efficiency by jointly utilizing all data sources. Through simulation studies, we show that the MHDC
estimator accommodates multiple sources and multiple working models effectively and performs better than the existing doubly robust
estimators for multi-source learning. An empirical analysis of a meteorological
dataset demonstrates the utility of the proposed method in practice.
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Statistical Methodology
Learning Heterogeneous Ordinal Graphical Models via Bayesian Nonparametric Clustering
Wang Wen, Ziqi Chen and Guanyu Hu
Graphical models are powerful tools for capturing conditional dependence structures in complex systems but remain underexplored in analyzing ordinal data, especially in sports analytics. Ordinal variables, such as team rankings, player performance ratings, and survey responses, are pervasive in sports data but present unique challenges, particularly when accounting for heterogeneous subgroups, such as teams with varying styles or players with distinct roles. Existing methods, including probit graphical models, struggle with modeling heterogeneity and selecting the number of subgroups effectively. We propose a novel nonparametric
Bayesian framework using the Mixture of Finite Mixtures (MFM) approach to address these challenges. Our method allows for flexible subgroup discovery and models each subgroup with a probit graphical model, simultaneously estimating the number of clusters and their configurations. We develop an efficient Gibbs sampling
algorithm for inference, enabling robust estimation of cluster-specific structures and parameters. This framework is particularly suited to sports analytics, uncovering latent patterns in player performance metrics. Our work bridges critical gaps in modeling ordinal data and provides a foundation for advanced decision-making in sports performance and strategy.
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Machine Learning (Statistics)
Informative missingness and its implications in semi-supervised learning
Jinran Wu, You-Gan Wang and Geoffrey J. McLachlan
Semi-supervised learning (SSL) constructs classifiers using both labelled and unlabelled data. It leverages information from labelled samples, whose acquisition is often costly or labour-intensive, together with unlabelled data to enhance prediction performance. This defines an incomplete-data problem, which statistically can be formulated within the likelihood framework for finite mixture models that can be fitted using the expectation-maximisation (EM)
algorithm. Ideally, one would prefer a completely labelled sample, as one would anticipate that a labelled observation provides more information than an unlabelled one. However, when the mechanism governing label absence depends on the observed features or the class labels or both, the missingness indicators themselves contain useful information. In certain situations, the information gained from modelling the missing-label mechanism can even outweigh the loss due to missing labels, yielding a classifier with a smaller expected error than one based on a completely labelled sample analysed. This improvement arises particularly when class overlap is moderate, labelled data are sparse, and the missingness is informative. Modelling such informative missingness thus offers a coherent statistical framework that unifies likelihood-based inference with the behaviour of empirical SSL methods.
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Statistics Theory · Cross-listed from math.PR
Constructive Approximation under Carleman's Condition, with Applications to Smoothed Analysis
Frederic Koehler and Beining Wu
A classical result of Carleman, based on the theory of quasianalytic functions, shows that
polynomials are dense in $L^2(\mu)$ for any $\mu$ such that the moments $\int x^k d\mu$ do not grow too rapidly as $k \to \infty$. In this work, we develop a fairly tight quantitative analogue of the underlying Denjoy-Carleman
theorem via complex analysis, and show that this allows for nonasymptotic control of the rate of approximation by
polynomials for any smooth function with
polynomial growth at infinity. In many cases, this allows us to establish $L^2$ approximation-theoretic results for functions over general classes of distributions (e.g., multivariate sub-Gaussian or sub-exponential distributions) which were previously known only in special cases. As one application, we show that the Paley–Wiener class of functions bandlimited to $[-\Omega,\Omega]$ admits superexponential rates of approximation over all strictly sub-exponential distributions, which leads to a new characterization of the class. As another application, we solve an open problem recently posed by Chandrasekaran, Klivans, Kontonis, Meka and Stavropoulos on the smoothed analysis of learning, and also obtain quantitative improvements to their main results and applications.
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Statistical Methodology
Sequential Randomization Tests Using e-values: Applications for trial monitoring
Fernando G Zampieri
Sequential monitoring of randomized trials traditionally relies on parametric assumptions or asymptotic approximations. We discuss a family of nonparametric sequential tests - collectively called e-RT - for binary, event-only, and continuous endpoints. All active variants derive validity from the randomization mechanism. Using a betting framework, each test constructs a test martingale by sequentially wagering on randomized assignments or observed event labels before using the current label in the wealth update. Under the null hypothesis of no treatment effect, the expected wealth cannot grow, guaranteeing anytime-valid Type I error control regardless of stopping rule. The default e-RT posture is effect-size agnostic: monitoring can begin without specifying a hypothesized treatment effect. Alternatively, fixed design-calibrated wagers, including growth-rate-optimal (GROW) wagers, may be used as optional efficiency tools when a clinically meaningful design alternative is credible. We present simulation studies demonstrating calibration and power, and discuss the principled asymmetry in betting strategies across outcome types. These methods provide a conservative, assumption-light complement to model-based sequential analyses.
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