Machine Learning (Statistics)
Multi-Head Attention as Ensemble Nadaraya-Watson Estimation: Variance Reduction, Decorrelation, and Optimal Head Diversity
Ernest Fokoué
We develop a rigorous statistical theory of multi-head
attention (MHA) as an ensemble of Nadaraya-Watson (NW) kernel regression
estimators. Building on the algebraic identity between single-head softmax
attention and the NW
estimator, we prove that MHA is a structured ensemble of H NW
estimators, each operating in a distinct learned projection subspace of the key space. We derive an explicit Bias-Variance-Covariance decomposition of the MHA mean squared error, showing that variance reduction depends not merely on the number of heads H but fundamentally on the decorrelation of head outputs. Decorrelation is governed by the principal angles between learned projection subspaces: orthogonal projections yield maximum variance reduction; aligned projections yield none. We introduce the Head Diversity Index (HDI), a computable spectral measure of inter-head decorrelation, and prove that MHA mean squared error is monotonically decreasing in HDI. This provides the first rigorous theoretical explanation for the empirically observed specialization of
attention heads. Under a fixed total-dimension budget D = H * d_k, we solve the optimal head-dimension allocation problem, deriving the MSE-minimizing pair (H*, d_k*) from data distribution and regression smoothness. The solution yields a new architectural scaling law: the optimal per-head dimension grows logarithmically with training set size, while the optimal number of heads grows nearly linearly with the total budget D. Our framework unifies three strands of prior work: the NW theory of single-head
attention, the general weighting theory for ensemble learning, and the decorrelation-variance-reduction isomorphism between biological and computational ensembles. Multi-head
attention is the
Transformer's instantiation of a universal principle: identical
agents plus diversity-enforcing mechanisms yields emergent optimality.
Read the full abstract ▾
Machine Learning (Statistics) · Cross-listed from cs.LG
Conformal Selective Acting: Anytime-Valid Risk Control for RLVR-Trained LLMs
Hamed Khosravi and Xiaoming Huo
A local specialist LLM, fine-tuned with reinforcement learning from verifiable rewards (RLVR) on operator-local data, is installed in a regulated organization with per-deployment error budget $\alpha$. The operator needs a safety certificate for this deployment's stream at every round: no pooling across deployments, no waiting for a long-run average. Existing wrappers cannot deliver this on adaptive, online-updated streams: offline conformal-risk methods require exchangeability; online-conformal methods bound only long-run averages; non-exchangeable extensions are marginally valid; and the closest anytime wrapper, A-RCPS, controls marginal rather than selective risk. Using a (test statistic, validity guarantee, deployment rule) framework, we identify one empty
cell forced by deployment requirements: e-process per threshold, selective risk, anytime-pathwise validity, max-certified-threshold rule. Conformal Selective Acting (CSA) fills it as a per-round wrapper maintaining a Ville-type e-process per threshold on a Bonferroni grid, evaluated against the RLVR filtration. Under predictable updates and isotonic-calibrated monotone risk we prove (i) an anytime-pathwise selective-risk bound $R_T^{\mathrm{act}}\le\alpha+O(N_T^{-1/2})$, (ii) rate-optimal certification matching $\Theta(\bar\eta^{-2}\log(1/\delta))$, and (iii) a horizon-independent release-rate gap. Across eight specialist
benchmarks ($480$ streams), sixteen
adversarial distribution-shift
cells ($160$ streams), and five live Expert-Iteration RLVR
cells with online LoRA over four base models in three architecture families ($10{,}300$ rounds), CSA is the only method among ten compared that satisfies pathwise validity and non-refusing deployment on every
cell. We do not propose a new LLM, training
algorithm, or policy class; CSA is the deployment-side complement, orthogonal to the model, for operators who cannot use a frontier API.
Read the full abstract ▾
Machine Learning (Statistics) · Cross-listed from cs.LG
Catching a Moving Subspace: Low-Rank Bandits Beyond Stationarity
Hamed Khosravi and Xiaoming Huo
Many bandit deployments (recommendation, clinical dosing, ad targeting) share two facts prior work handles only in isolation: rewards live on a low-dimensional latent subspace, and that subspace drifts. Stationary low-rank bandits exploit rank but break under subspace change; non-stationary linear bandits adapt to drift but pay ambient rate $\widetilde{O}(d\sqrt{T})$. We study piecewise-stationary low-rank linear contextual bandits with scalar feedback: $\theta_t = B_k^\star w_t$ with rank-$r$ factor $B_k^\star\in\mathbb{R}^{d\times r}$ constant within each of $K$ unknown segments and able to shift at boundaries. Our results are tight along three axes. (i) Identification boundary. With single-play scalar rewards, the moving subspace is recoverable through quadratic functionals of rewards iff three probe-side conditions hold: known noise variance, bounded state-noise coupling, and full-dimensional probe support. Each is necessary in the unrestricted-second-moment problem, and jointly they are sufficient, characterizing the boundary of the solvable region. (ii)
Algorithm and dynamic regret. SPSC interleaves isotropic probes with windowed projected ridge-UCB exploitation inside the learned $r$-dimensional subspace; a CUSUM-style variant discovers segment boundaries online. The costed dynamic regret is $\widetilde{O}(r\sqrt{T})+\widetilde{O}(T^{2/3})+O(W\,V_{\mathrm{in}})$, replacing the ambient $d\sqrt{T}$ rate with the intrinsic rank. (iii) Empirics. On eleven
benchmarks spanning synthetic, UCI/MovieLens, semi-synthetic clinical, and ZOZOTOWN production-log data, SPSC outperforms non-stationary and low-rank baselines whenever $d-r\gtrsim T^{1/6}$, matching the analytical crossover. To our knowledge, this is the first work to characterize the identification boundary and attain the intrinsic-rank dynamic-regret rate in this setting.
Read the full abstract ▾
Machine Learning (Statistics) · Cross-listed from cond-mat.stat-mech
The Thermodynamic Costs of Simple Linear Regression
Samuel H. D'Ambrosia, Sultan M. Daniels, Michael R. DeWeese et al. (+1 more)
The construction of models from data is a significant contributor to the energetic costs of computation. Because of this, understanding how foundational thermodynamic bounds apply to modeling
algorithms will be increasingly important. Here, we study the thermodynamic costs of a basic and fundamental modeling
algorithm: simple linear regression. Following Landauer, we approximate the thermodynamic lower bound on irreversibly performing both exact linear regression and linear regression via
stochastic gradient descent as implemented on floating-point numbers. From this, we derive energycost aware scaling laws for the optimal
dataset size for training a linear regression model given a generalization error dependent demand for inference. Additionally, we discuss a method to lower bound the
entropy production from the mismatch cost for
algorithms with continuous input variables.
Read the full abstract ▾
All authors Samuel H. D'Ambrosia, Sultan M. Daniels, Michael R. DeWeese, Anant Sahai
Statistics Theory
Inference Functionals and Observation Operators for Distributional Statistical Models
R. Labouriau
This paper generalises inference functions (Godambe, 1960) to distributional statistical models, in which each probability measure is represented by a distribution–kernel pair $(T_\theta, \varphi) \in \mathcal S'(\mathbb R) \times \mathcal S(\mathbb R)$. The generalisation is strategically motivated: the key properties of maximum likelihood estimation-consistency and asymptotic normality -derive not from maximising the likelihood but from the MLE being the root of a regular inference function. Extending inference functions to the distributional setting provides an optimality theory for models lacking classical densities or finite moments. The extension requires enlarging the notion of observation. We introduce observation operators $\mathcal O : \mathcal S'(\mathbb R) \to \mathcal Y$ mapping distributional models to an observation space, and define inference functionals as estimating equations composed with these operators. The framework encompasses classical point observations, interval-censored data, convolutional measurements, and transform-based statistics. We establish asymptotic theory (consistency, asymptotic normality, Godambe optimality) under mild conditions and derive a hierarchy of information bounds – classical Fisher information dominates the information available through the observation operator, which in turn dominates the information captured by any inference functional – via the Hájek–Le~Cam convolution
theorem. The two gaps quantify distinct sources of information loss: the observation mechanism and the choice of inference functional. Examples include sinusoidal inference functions for heavy-tailed distributions, interval-censored location inference, elliptically contoured models, and nuisance parameters via the Bhapkar–Godambe projection.
Read the full abstract ▾
Machine Learning (Statistics)
Reducing Diffusion Model Memorization with Higher Order Langevin Dynamics
Benjamin Sterling, Mónica F. Bugallo and Tom Tirer
Diffusion/score-based models have emerged as powerful generative models, capable of generating high-quality samples that mimic the training data distribution. However, it has been observed that they are prone to reproducing training samples-known as "memorization"-potentially violating copyright and
privacy. In this paper, we study the effect of Higher-Order Langevin Dynamics (HOLD) on this phenomenon. HOLD
diffusion processes introduce auxiliary variables; if the data variable is interpreted as "position," then the auxiliary variables can be interpreted as "velocity" and "acceleration," depending on the chosen order of the model. They were originally proposed based on the intuition that they regularize the trajectories of the data variable by implicitly imposing additional dynamical constraints. Our work provides, to our knowledge, the first theoretical characterization of the regularization effect of HOLD. Specifically, we show that in HOLD, the dynamics of the data variable are governed by a low-pass-filtered version of the learned score function, with smoothness increasing with the order of HOLD. We then analyze the optimal empirical score and the possibility of distribution collapse. Together, our results explain the mitigation of memorization as the model order increases. Finally, we present an empirical study on real-world data that supports our theory and highlights this distinct advantage of HOLD over standard
diffusion in practice.
Read the full abstract ▾
Statistical Methodology
Weak Convergence and Gaussian Limits for a General-Dimensional Origin-Invariant Cramér–von Mises Statistic
Marco Mandap
We introduce a general-dimensional origin-invariant Cramér–von Mises statistic $\bar{\omega}_d^2$ for testing complete spatial randomness, defined by averaging corner-oriented empirical-distribution-function discrepancies over all $2^d$ corners of $[0,1]^d$. The statistic has a closed-form $O(n^2)$ computing formula. For $d=1$ it reduces to the classical rank-based Cramér–von Mises statistic, while for $d=2$ its computing formula agrees with Zimmerman's origin-invariant statistic. Under iid complete spatial randomness, the associated empirical process converges in $\ell^\infty$ to a centered Gaussian process with an explicit cross-corner covariance kernel. The continuous mapping
theorem yields a quadratic Gaussian limit governed by a positive trace-class covariance operator with trace $2^{-d}-3^{-d}$. We also connect fixed-count complete spatial randomness with the homogeneous Poisson formulation. For strictly stationary alpha-mixing sequences with uniform marginals, we establish covariance summability, the long-run variance limit, and a finite-dimensional all-corners Gaussian limit. Monte Carlo experiments illustrate null calibration and sensitivity to selected alternatives. The statistic is consistent against fixed iid alternatives whose distribution functions differ from uniformity on a set of positive measure.
Read the full abstract ▾
Statistical Methodology
Progression to the mean: A comparison of Bayesian clinical prediction models outputting the posterior mean versus conventional plug-in predictions
Mohsen Sadatsafavi and Richard D. Riley
Clinical prediction models provide predictions for individuals, typically expressed as point estimates derived from a deterministic function, such as a logistic regression equation. Such 'plug-in' predictions hide inherent uncertainty. In contrast,
Bayesian methods offer a coherent mechanism for uncertainty propagation, and allow the computation of the posterior mean as the measure of centrality of choice for clinical decision-making. However,
Bayesian methods are not widely utilised in predictive analytics for healthcare. We investigated the feasibility and performance of a
Bayesian adaptation of the commonly used frequentist framework for risk prediction modelling. We assessed (i) the use of shrinkage priors with complementary features (simplicity, user input, and automatic shrinkage) that enable Laplace/normal approximation of the posterior, and (ii) exact and approximate methods for efficient computation of the posterior mean. Using examples and simulations, we demonstrate that this
Bayesian approach is feasible and improves predictive performance, while enabling uncertainty quantification with suitable coverage. In small-to-medium sample sizes, the gain in clinical utility by using the posterior mean over plug-in predictions was equivalent to the gain from using a noticeably larger sample size. Adapting the widely used parametric regression methods to an approximate
Bayesian framework for prediction modelling is both pragmatic and clinically advantageous.
Read the full abstract ▾
Machine Learning (Statistics)
Information Processing Capacity of Stationary Physical Systems: Theory, Data-efficient Estimation Methods, and Photonic Demonstration
Rahul Uma Ramachandran and Serge Massar
Physical computing systems provide a promising route toward hardware-native machine learning, but their computational capabilities remain difficult to characterize in a principled, task-independent, and data-efficient way. We extend the Information Processing Capacity (IPC) framework to stationary physical computing systems and establish several fundamental results: individual capacities are bounded between zero and one, their sum over a complete basis is bounded by the number of readouts, and noise strictly reduces this bound. We address the finite-sample estimation of IPC and derive the asymptotic form of the systematic positive bias affecting naive
estimators. Building on these results, we introduce data-efficient estimation methods based on Richardson extrapolation and Sobol quasi-random sampling. We validate the framework experimentally using a photonic computing system based on picosecond
laser pulses propagating through a nonlinear optical fibre. By varying the
laser power and fibre length, we observe systematic shifts of the IPC distribution toward higher-order nonlinear capacities induced by the Kerr effect. Finally, we demonstrate that the total IPC strongly correlates with performance on
benchmark machine-learning tasks and provides a reliable estimate of the effective dimensionality of the system. These results establish IPC as a practical bridge between the intrinsic dynamics of physical computing systems and their machine-learning performance.
Read the full abstract ▾
Machine Learning (Statistics)
Dual-Channel Tensor Neural Networks: Finite-Sample Theory and Conformal Structure Selection
Elynn Chen, Jiayu Li, Zheshi Zheng et al. (+1 more)
Tensor-valued data arise naturally in neuroimaging, genomics,
climate science, and spatiotemporal networks, where multilinear dependencies across modes carry information that is destroyed under vectorization. Existing approaches either impose a single low-rank structure, which can miss localized signal, or treat the tensor as a long vector, which discards its multiway geometry. We propose a *Dual-Channel Tensor Neural Network* (DC-TNN) that decomposes each tensor input into a low-rank core and a sparse refinement, and processes the two components through coupled neural channels. The framework is structure-agnostic and accommodates CP, Tucker, and tensor-train cores within a single architecture. For estimation, we establish non-asymptotic risk bounds for the DC-TNN
estimator that decompose into network approximation, core estimation, and refinement-selection terms, and show that the effective dimension is determined jointly by the core rank and refinement sparsity rather than by the ambient tensor size. For inference, we develop a *structure-aware conformal ROC* procedure that calibrates within the core-refinement latent space and produces ROC and AUC confidence bands with finite-sample, distribution-free coverage. Building on this, we propose a *conformal structure selector* that, to our knowledge, is the *first distribution-free procedure* for choosing among candidate tensor decompositions with finite-sample validity. Simulations and an analysis of a
protein dataset demonstrate competitive predictive accuracy, reliable uncertainty quantification, and consistent recovery of the tensor structure.
Read the full abstract ▾
All authors Elynn Chen, Jiayu Li, Zheshi Zheng, Jian Pei
Statistical Methodology
Learning Interpretable Point-Based Clinical Risk Scores via Direct Optimization
Ying Cui, Albert M Li, Vivek Charu et al. (+3 more)
Many clinical risk scores are deployed as additive rules with nonnegative integer points assigned to relevant binary predictive features. These integer weights not only make the score easier to use in practice but also promote sparsity in the resulting prediction model. Such risk scores are often derived by first fitting a regression model and then rounding the estimated coefficients to the nearest integer after appropriate scaling. This approach is computationally fast but does not guarantee optimality of the resulting score. Alternatively, one may search over all possible integer weights to directly optimize a value function by posing the problem as an integer programming task. However, the associated computational burden can be substantial, especially when the value function is nonconcave or even discontinuous. In this paper, we develop new machine learning
algorithms that employ a flexible greedy optimization strategy to learn such additive scoring directly under explicit and sensible optimality objectives. We apply the proposed method to a large electronic health record (EHR) cohort in Epic Cosmos to construct an integer-weighted comorbidity score for measuring the risk of post-discharge mortality. We also conduct a simulation study to examine the finite-sample operating characteristics.
Read the full abstract ▾
All authors Ying Cui, Albert M Li, Vivek Charu, Yeon-Mi Hwang, Tina Hernandez-Boussard, Lu Tian
Statistical Computation
ldmppr: Location Dependent Marked Point Processes in R
Lane Drew and Andee Kaplan
In this article, we present $\textbf{ldmppr}$, an R package for estimating, evaluating, simulating from, and visualizing location-dependent marked spatial point processes. To date, it has commonly been assumed that the marks associated with a point process are independent of the locations. However, when dealing with many point processes, such as those arising in forestry applications, the independence assumption proves unreasonable. We introduce a practical framework for generating marked point processes with dependence between the marks and locations. We provide a brief discussion of the theory underpinning our modeling approach and outline the use of the package in a typical scenario involving real data. We highlight the functionality of the package for both generating from and assessing the goodness-of-fit of a given model, enabling users to generate realistic point patterns given a reference pattern or parameter values of interest.
Read the full abstract ▾
Statistical Computation · Cross-listed from math.NA
Sharp analysis of sketched least squares and randomized low-rank approximation
Ethan N. Epperly and Robert J. Webber
Two widely used randomized
algorithms are the sketch-and-solve method for least-squares regression and the randomized SVD for low-rank approximation. These
algorithms apply a random
embedding to compress a target
matrix, and they perform computations on the compressed
matrix to save computational cost. This paper asks, what is the optimal random
embedding in these
algorithms? Also, what is the sharpest possible error bound for the optimal
embedding? The paper proves that a random orthonormal
matrix is minimax optimal for the sketch-and-solve
algorithm while any rotation-invariant
embedding is minimax optimal for the randomized SVD. Following these results, the paper obtains the best possible error bounds for sketched least-squares and the randomized SVD. Last, empirical experiments provide evidence of universality phenomena, in which several random
embeddings lead to similar accuracy to the optimal
embeddings in practice.
Read the full abstract ▾
Machine Learning (Statistics) · Cross-listed from cs.LG
ScheduleFree+: Scaling Learning-Rate-Free & Schedule-Free Learning to Large Language Models
Aaron Defazio
Schedule-Free Learning has shown promise as a practical anytime training method for machine learning, showing success across dozens of standard
benchmark problems. However, strong performance for LLM training has only been demonstrated at small scales. We identify a number of fixes necessary to scale up Schedule-Free Learning to larger batch sizes and model sizes, and present a learning-rate-free and schedule-free method (ScheduleFree+) for training large
language models which greatly outperforms Warmup-Stable-Decay (WSD) schedules. We also demonstrate that Schedule-Free Learning is most effective for long duration training, and at 1000
tokens per parameter, it outperforms SOTA schedules by 31%. Schedule-Free Learning provides a theoretical foundation for the use of model averaging and checkpoint merging during pretraining.
Read the full abstract ▾
Machine Learning (Statistics)
Provably Data-driven Lagrangian Relaxation for Mixed Integer Linear Programming
Tung Quoc Le, Anh Tuan Nguyen and Viet Anh Nguyen
Lagrangian Relaxation (LR) is a powerful technique for solving large-scale Mixed Integer Linear Programming (MILP), particularly those with decomposable structures, such as vehicle routing or unit commitment problems. By relaxing the coupling constraints, LR enables parallel subproblem solving and often yields tighter dual bounds than standard linear programming relaxations, which is crucial for efficient branch-and-bound
pruning. While recent empirical work has shown promising results using machine learning to predict these multipliers, a theoretical understanding of such methods remains an open question. In this work, we bridge this gap by analyzing the problem of learning LR through the lens of Data-driven
Algorithm Design, i.e., a statistical learning problem over a distribution of problem instances. Our contributions are as follows: first, we derive a generalization bound of $\mathcal{O}(s^{1.5}/\sqrt{N})$ for the learned multipliers, where $s$ is the number of coupling constraints and $N$ is the sample size. Second, we provide a minimax lower-bound of $\Omega(s/\sqrt{N})$, proving that a linear dependency is unavoidable. Third, we constructively close this theoretical gap by proving that
Stochastic Gradient Ascent (SGA) with averaging achieves the minimax optimal rate $\Theta(s/\sqrt{N})$. Finally, we extend our framework to the learning-to-warm-start setting, proving that it achieves a fast, minimax-optimal rate of $\Theta(s/N)$ and establishing a theoretical advantage over direct multiplier prediction.
Read the full abstract ▾
Statistical Methodology
Sparse Latent Class Analysis For Dichotomous Responses: Post-Estimation Refinement via Item-level Pseudo-Likelihood
Yuxuan Xu, Lea Kaufmann, Yunxiao Chen et al. (+2 more)
Latent Class Analysis (LCA) is widely used to identify unobserved subgroups in social and behavioural sciences. A long-standing challenge for LCA is the interpretability of the latent classes, due to the high complexity of the estimated item response probability
matrix. To address this, we propose a computationally efficient post-estimation refinement procedure that enhances model interpretability by a sparse model estimate. The method begins by estimating a classical, unrestricted, latent class model and determining the number of classes using the
Bayesian information criterion (BIC). It is followed by a refinement step that further performs model selection on the item-specific response probabilities based on the initial estimate. This refinement penalises the number of distinct response probability levels per item, collapsing redundant levels to yield a sparse
matrix that is significantly easier to interpret than those produced by classical LCA. We provide asymptotic theory showing that the proposed procedure consistently recovers the sparse pattern of the item response probabilities for each item, and further validate its performance through extensive simulations. The practical power of the proposed method is further illustrated via an application to survey data on social role performance, where it provides a parsimonious and clear characterisation of the resulting latent classes. The code for implementing the proposed method is publicly available at https://github.com/florence07/Sparse-LCA-Refinement.
Read the full abstract ▾
All authors Yuxuan Xu, Lea Kaufmann, Yunxiao Chen, Maria Kateri, Irini Moustaki
Machine Learning (Statistics)
Conformal Prediction via Transported Beta Laws
Thiago R. Ramos, Helton Graziadei and Luben M. C. Cabezas
Split conformal prediction provides finite-sample marginal coverage under exchangeability, but this guarantee averages over the random calibration sample. We study instead the law of the calibration-conditional coverage induced by a realized conformal threshold. In the continuous i.i.d. setting this law is exactly $Beta(k,n+1-k)$, so the usual marginal guarantee corresponds to its mean. We take this beta law as a finite-sample reference object and quantify departures from it using Wasserstein distances on $[0,1]$. The framework yields direct bounds on marginal coverage gaps and on bad-calibration probabilities, and separates different sources of non-i.i.d. behavior according to how they deform the beta reference: test-side shift acts through a transport map on the coverage scale, while calibration dependence changes the order-statistic law itself. We instantiate the framework in scale-shift, clustered, and stationary mixing settings, where the induced deformations can be characterized explicitly or through Berry-Esseen approximations. Simulations on dependent processes confirm that the first-order approximation tracks the empirical Wasserstein distance even at moderate sample sizes.
Read the full abstract ▾
Machine Learning (Statistics) · Cross-listed from cs.LG
SAGA: A Sequence-Adaptive Generative Architecture for Multi-Horizon Probabilistic Forecasting with Adaptive Temporal Conformal Prediction
Gustav Olaf Yunus Laitinen-Fredriksson Lundström-Imanov and Hafize Gonca Cömert
Microsimulation models used by ministries of finance and central banks rely on parametric processes for lifetime earnings that capture only first and second moments of the conditional distribution and miss long-range nonlinear structure. We propose SAGA, a decoder-only
transformer for irregular tabular panel sequences, paired with a split conformal calibration wrapper that delivers individual-level prediction intervals with finite-sample marginal coverage guarantees. Trained on the longitudinal Swedish LISA register over 1990 to 2022, comprising 2,143,817 individuals and 61,284,903 person-years, the model forecasts annual labor earnings at horizons of one to thirty years and aggregates them by Monte Carlo into present-discounted lifetime earnings distributions. Against the canonical Guvenen, Karahan, Ozkan, and Song parametric process and tabular and recurrent baselines, SAGA reduces continuous ranked probability score by 31.9 percent at the ten-year horizon and mean absolute error by 37.7 percent at the twenty-year horizon. Conformal intervals achieve nominal coverage to within 0.4 percentage points marginally and within 2.4 percentage points on the worst-case demographic subgroup. The reconstructed lifetime earnings Gini coefficient is 0.327 against the partially observed truth of 0.341 and the GKOS estimate of 0.378. Model weights, calibration tables, and a synthetic equivalent
dataset are released for replication outside the protected SCB MONA environment.
Read the full abstract ▾