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Wednesday 7 October

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

Global Exponential Convergence of Two-Layer Linear Network Training

We prove global exponential (linear) convergence with an explicit rate in the rich scaling for wide two-layer linear networks trained with smooth Polyak-Lojasiewicz predictor losses. Gradient flow in the factors closes exactly in terms of a finite-dimensional Bures flow of the neuron law covariance, in which the predictor dynamics are preconditioned by hidden covariance blocks. Mean-field conservation laws provide uniform spectral lower bounds on the hidden preconditioning blocks when the initial covariance satisfies a spectral support gap condition. This condition encompasses positive definiteness while still allowing for singular initializations. For an initial covariance $\Sigma_0 = \sigma^2 \mathrm{Id}$, the loss converges to the global minimum with linear rate at least $4\sigma^2\kappa$, where $\kappa$ is the PL constant. We establish stability of this rate under finite-width sampling, as well as global convergence of factor gradient descent for an explicit stepsize interval depending on smoothness, the initial loss, and conserved spectral margins. Our argument extends layerwise to deep linear ResNets, subject to a residual-path bound. In the case of heavy-ball momentum, training dynamics close instead over positions and velocities in terms of a lifted phase covariance. Linear convergence holds under an explicit condition on the energy and damping, specifying a window of admissible dampings. For two-scale white initializations, this interval is nonempty for sufficiently large position scales, with a fixed initial loss gap and velocity covariance. Numerical experiments illustrate the covariance geometry and compare the predicted and observed rates.
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Machine Learning (Statistics) · Cross-listed from cs.LG

Benign Overfitting under Heterogeneous Input Fusion

Benign overfitting is extensively studied when learning from a single high-dimensional input, but its behavior under heterogeneous input fusion remains largely unexplored. We study this question for minimum-norm linear interpolation under a heterogeneous Gaussian design, comparing two statistically dependent input blocks with their fusion while holding the underlying population task fixed. For regression, we identify a full-spectrum covariance certificate whose asymptotic status is independent of the cutoff threshold and prove that it is preserved by every positive-semidefinite joint covariance consistent with the two marginals. This protection is sharp, yet it does not extend to all benign regression problems: outside the certified regime, two benign marginals can have a harmful fusion. For one-sparse Gaussian classification, benignity in the regular regime is characterized by the balance between surviving predictive signal and nuisance contamination. Fusion can move these two quantities in opposite directions, and within this model class every marginal-to-joint benign/non-benign pattern is attainable. We further show that the same fused input can have qualitatively different effects on regression and classification. These results establish that benign overfitting under heterogeneous fusion is determined by the joint signal and spectral geometry created by input interaction, rather than by marginal benignity alone.
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Machine Learning (Statistics) · Cross-listed from math.OC

The Geometry of Anisotropic Dilation for Optimal Regularization

A central question in data-driven inverse problems is how to construct a regularizer that adapts to the geometry of the data distribution. Recent work in optimal regularization shows that, within a broad Gibbs class, the regularizer best matched to a distribution $P$ is determined by a single, direction-dependent radial summary statistic $\rho_P$. This suggests a way to control regularizer geometry by transforming the data. In particular, which transformations act on $\rho_P$ in a simple, explicit way? Can they improve the optimization properties of the resulting variational problems or adapt a fixed base regularizer to data? To address these questions, we introduce anisotropic dilation, a direction-preserving map that rescales each point along its Euclidean ray by a positive profile on the sphere. Despite its simplicity, this family acts transitively on the space of radial summary statistics: any target regularizer in the Gibbs class can be reached from any source distribution by a single explicit profile. We characterize the resulting orbit structure on distributions, derive in closed form the profile that optimally adapts a fixed base regularizer to the data, and show that its improvement over isotropic rescaling is governed by a Jensen gap that is provably positive for several natural families. We also establish finite-sample generalization bounds for jointly learning the base regularizer and anisotropic profile, with explicit rates when the logarithm of the profile is parameterized by linear feature models or sparse ReLU networks. Building on this theory, we parameterize the base regularizer and anisotropic profile and learn them jointly from samples, yielding a data-adaptive regularizer for variational inverse problems. Experiments on a controlled two-dimensional family and MNIST denoising show that learning the profile further improves performance.
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Machine Learning (Statistics) · Cross-listed from cs.LG

The Symbol of the Surrogate: Measuring Numerical Provenance in Neural PDE Solvers

Neural PDE surrogates are trained on numerical solver outputs that contain both physical evolution and solver-specific discretization errors. Because surrogates are also evaluated against held-out trajectories from the same solver, standard benchmarks cannot distinguish fidelity to the exact evolution from imitation of the numerical scheme. We introduce an empirical Fourier-symbol diagnostic that probes a trained surrogate's linearized one-step operator with individual Fourier modes and compares it with both exact-evolution and training-scheme references. To address architectural spectral bias, we train identical networks on schemes with orthogonal dissipative and dispersive signatures and compare their learned operators. In linear advection, the learned surrogates reproduce the training schemes' amplitude and phase errors, with the twin-scheme difference reaching more than 99.8% of the analytically predicted full-imitation ceiling. The same behavior occurs for a non-local Fourier neural operator and at the operator level for nonlinear Burgers dynamics. These results show that agreement with solver-generated test data does not by itself establish fidelity to the exact evolution. Fourier-symbol measurements provide a direct diagnostic of numerical provenance.
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Machine Learning (Statistics) · Cross-listed from cs.LG

Efficient Best-of-N policy evaluation for inference-time alignment

Best-of-N (BoN) is a common inference-time alignment method that selects the highest-scoring response among N samples from a reference model. Evaluating BoN policies from logged data is challenging under sample-only access because standard off-policy estimators require density ratios that depend on unavailable response likelihoods. In this paper, we propose a sample-only framework for evaluating and selecting BoN policies without access to these likelihoods. We show that the order-statistic structure of BoN allows the required density ratios to be expressed through score-rank probabilities that are estimable from samples alone. We then develop a doubly robust estimator of the BoN policy value (BoN-DR) that efficiently reuses a shared auxiliary sample pool across candidate budgets. We establish valid asymptotic inference even under reward estimator misspecification and prove the efficiency of our BoN-DR estimator. Since larger budgets can amplify errors in the score function and lead to reward overoptimization, we derive two selection rules: (i) maximizing the estimated policy value and (ii) maximizing a lower confidence bound on the improvement over the reference policy, which accounts for estimation uncertainty and provides a no-harm guarantee. Across synthetic experiments and GSM8K with multiple reference and reward models, our framework accurately estimates BoN policy values and selects effective sampling budgets.
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All authors Jonas Schweisthal, Yuxin Wang, Athiya Deviyani, Stefan Feuerriegel, Dennis Frauen

Tuesday 6 October

Machine Learning (Statistics)

The optimal information complexity of VC learning

Steinke and Zakynthinou(2020) introduces the Conditional Mutual Information (CMI) framework of analyzing the information complexity of learning algorithms based on algorithm-dependent information-theoretic quantities. We study one of these quantities, the evaluated Conditional Mutual Information (eCMI). It has been an interesting question whether the optimal PAC guarantee for VC classes can be recovered from the algorithm-dependent analyses via CMI. And we show that it is possible to recover this guarantee by constructing a learning algorithm whose eCMI is of order O(d) in the realizable case, where d is the VC-dimension of the concept class. Specially, our algorithm is a randomized Majority-of-5 base learners with optimal in-expectation generalization guarantee.
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Machine Learning (Statistics) · Cross-listed from stat.ME

Sketched Calibration for Conformal Prediction under Covariate Shift

Weighted conformal prediction corrects for covariate shift by reweighting calibration scores with the likelihood ratio between target and source covariates. Its cost grows with the chi-square divergence between the two covariate laws, typically exponentially in the size of the shift, and much of it can be paid for shift in directions that do not affect the response. We propose sketched calibration: weighted conformal prediction with the ratio of compressed covariates $Z=T(X)$, used in the weights and optionally in the score. Compression never increases the shift-dependent calibration cost, and target coverage is at least $1-\alpha-\Delta_T$, where the leakage $\Delta_T$ measures how much of the discarded shift reappears as a change in the law of the response, or of the score, given $Z$. The leakage is a covariance between the discarded shift and the response on the fibres of the sketch; it vanishes when the sketch is sufficient or retains the shift, and a minimax construction shows that no threshold rule for a fixed score can avoid it. In a heteroscedastic simulation where unweighted calibration fails, a one-dimensional sketch cuts the fraction of infinite prediction sets from $37.8\%$ to $8.0\%$ at mean coverage $92.3\%$ for a $90\%$ target; nonlinear and real-data experiments show when learned sketches succeed and when they fail.
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Machine Learning (Statistics) · Cross-listed from cs.LG

An Accuracy-Information Tradeoff for Loss-Difference Conditional Mutual Information

Loss-difference conditional mutual information (ld-CMI) uses the smallest of the standard observations in the supersample hierarchy of generalization bounds: it measures what a learner's loss differences reveal about which candidate of each pair it was trained on. Accuracy is known to force information into the model; data processing does not carry such lower bounds to losses. We show, by bounding three moments of the loss differences, that accuracy also forces ld-CMI. For linear predictors with a smooth convex loss of nonzero slope at zero, such as the logistic loss, plus a regularizer whose curvature and growth are both of power $r\ge2$, on product distributions over a scaled sign cube in dimension at least linear in $n$, every proper learner with expected excess risk at most $\varepsilon$ on these distributions at the optimal sample size $n\asymp\varepsilon^{-2+2/r}$ has worst-case ld-CMI of order $n$ bits, and $\Theta(n/(1+(\tau/\varepsilon)^2))$ bits under Gaussian noise of standard deviation $\tau$ on the loss differences. The same holds without a regularizer, at $n\asymp\varepsilon^{-2}$. Consequently, range-scaled ld-CMI bounds cannot vanish on these distributions, although every proper learner's generalization gap is $O(n^{-1/2})$. We also show that model-level information does not determine noisy loss-difference information, and that the growth, slope and dimension conditions are needed, the last up to a logarithm.
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Machine Learning (Statistics) · Cross-listed from cs.LG

Exact Dynamics and Finite-Sample Trajectory Recovery of Linear Recursive Feature Machines

Recursive feature machines (RFMs) learn representations of data by alternating between fitting a predictor to a dataset and updating features of that predictor using the average gradient outer product (AGOP). Connections between AGOPs and feature learning in neural networks motivate linear RFMs as a simple setting for analyzing how representations evolve during training. Here, we study the dynamics and statistics of linear RFM in noisy multi-output regression with isotropic sub-Gaussian input data and targets generated by a low-rank teacher matrix of dimension $d$. We extend the known connection between linear RFM and iteratively reweighted least squares from the interpolating setting to ridge-regularized multi-output regression with noise. We show that the learned feature matrix remains close to its infinite-data ideal counterpart at every iteration. Namely, for $n$ samples, we show the error in the feature matrix decays as $O(\sqrt{d/n})$ with high probability. Experiments on real-world text and single-cell gene-expression data illustrate the features learned by this simple linear model.
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All authors Andrew Cheng, Bobak T. Kiani, Yue M. Lu, Adityanarayanan Radhakrishnan

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

Lower Bounds for Parallel Diffusion Sampling

Standard diffusion samplers generate samples through repeated evaluations of a learned score function. Parallel sampling methods seek to accelerate generation by trading additional evaluations for fewer sequential rounds. This raises the question of how much sequential dependence is unavoidable, even when many score queries can be made simultaneously. We establish the first polynomial parallel-round lower bounds for diffusion sampling with approximate scores. Specifically, we prove (1) a $\widetilde{\Omega}(d^{1/3})$-round lower bound for sampling smooth, near-isotropic Gaussian mixtures in $R^d$, and (2) an $\Omega(d)$-round lower bound for uniform sampling from anisotropic axis-aligned boxes contained in the unit ball. Both bounds hold for arbitrary randomized algorithms making polynomially many queries per round at arbitrary locations and noise levels, with inverse-polynomial score error and constant total variation accuracy. The linear bound is tight for our box family. Our constructions use fixed approximate score oracles that enforce sequential access to hidden information while satisfying the accuracy guarantee at every noise level.
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Machine Learning (Statistics) · Cross-listed from stat.ME

Relative Wasserstein Spatial Depth for Cluster Number Selection in Distributional Data

Contemporary data in many scientific domains, such as images, media streams, biomedical omics, are naturally modeled as probability distributions in Wasserstein space instead of points in Euclidean space. Consequently, clustering methods for distributions are in high demand, as they provide exploratory frameworks to group objects with similarity. Clustering distribution-valued data in Wasserstein space often requires choosing the number of clusters in advance. We propose Relative Wasserstein Spatial Depth (RWSD) as a selection criterion for optimal number of clusters. It compares the depth of each distribution in its assigned cluster with its depth in competing clusters. We pair this criterion with Wasserstein K-means or a proposed K-medians algorithm. Under suitable assumptions, we establish consistency of the cluster centers and of the selected optimal number of clusters. We also give an error rate under two-stage sampling and characterize the robustness of RWSD under any fixed partition. In extensive simulations, RWSD selects the intended number of clusters under unequal separations, heterogeneous dispersion, heavy tails, and outliers, where silhouette score or the Davies-Bouldin Index often fails. Applications to MNIST images and flow cytometry data illustrate the practical value of RWSD. In some cases where a cluster is not geodesically convex and lacks a meaningful depth center, the RWSD can fail.
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Machine Learning (Statistics)

The Impact of Likelihood Tempering on the Limiting Predictive Moments of Variational Bayesian Linear Neural Networks

In wide Bayesian neural networks, Gaussian mean-field variational inference is prone to "prior dominance": the Kullback-Leibler (KL) regularization term of the ELBO outweighs the expected log-likelihood, and the variational predictive distribution collapses to the prior predictive as the width $M$ grows. Tempering the likelihood, by raising it to the power $1/T$ for a temperature $T < 1$, is equivalent to scaling the KL term by $T$. We ask in this paper how fast $T$ must decrease with $M$ to counteract this degeneracy and strike a good balance between the two terms. For single-hidden-layer linear networks with isotropic Gaussian priors, we derive the limiting predictive distribution under schedules of the form $T = \tau/M^{c}$, with constants $\tau, c > 0$, as $M \to \infty$ and compare it with the untempered neural network Gaussian process (NNGP) posterior, the infinite-width limit of the exact posterior. Our main result is that the predictive expectation and variance undergo phase transitions at different scales: the limiting expectation leaves its prior value at $c = 1/2$, once $\tau$ falls below an explicit threshold, and equals the least-squares prediction for $c > 1/2$, whereas the limiting variance keeps its prior value for $c < 1$, matches the NNGP's for $c=1$, and vanishes for $c > 1$. With suitable choices of $\tau,c$, one can recover either the NNGP posterior expectation or its variance.
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Machine Learning (Statistics) · Cross-listed from cs.LG

FedRSPO+: A Heterogeneity-aware Algorithm for Decision-focused Federated Learning

Decision-focused learning (DFL) trains predictive models for downstream optimization, but existing methods largely assume centralized data. In cross-silo settings, federated learning offers a natural alternative, yet standard federated methods optimize prediction over decision quality and do not address heterogeneity in downstream objectives or feasible sets. This heterogeneity is especially challenging for DFL because small perturbations in polyhedral problems can cause discontinuous changes in optimal decisions, destabilizing client updates and aggregation. We propose FedRSPO+, a heterogeneity-aware framework for decision-focused federated learning, built on RSPO+, a regularized predict-then-optimize surrogate that smooths the decision map through projection. We show that RSPO+ upper bounds decision error and regret for the regularized decision and, under exact regularization and consistent LP solution selection, for the original LP decision. We further derive cross-client heterogeneity bounds that depend on both objective and feasible-set heterogeneity, vanish at homogeneity, and require no strong convexity. FedRSPO+ uses an annealed, modular training procedure compatible with standard federated personalization and aggregation methods. Experiments on synthetic knapsack, shortest-path, and real-world energy pricing tasks compare against prediction-only federated learning and DFL baselines under varying heterogeneity and communication budgets. Results suggest that smoothing is a useful ingredient for stable collaborative decision learning and provide a heterogeneity-aware foundation for federated DFL.
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Machine Learning (Statistics)

Covariate-dependent Joint Modeling of Multivariate Ordinal Preferences and Its Connections with Comparison Models

Multivariate ordinal data along with covariates are commonly collected in problems ranging from alignment of language models with human preferences, as well as in recommender systems. For example, data sets such as MovieLens contain several movies rated on a scale 1–5 by human users, along with their demographic information such as age or gender. Similarly, data sets such as HelpSteer collect human feedback on several attributes such as "helpfulness" or "verbosity" of LLM response on an ordinal scale, with covariates depending on the LLM prompt–response pairs. Unfortunately, the standard approaches for modeling these data (a) look at the attributes individually rather than jointly, and (b) often convert the data into pairwise or list-wise win–loss comparisons for fitting models such as Bradley–Terry and Plackett–Luce. Both of these lead to a coarsening of what is actually observed, which we address via a joint covariate-dependent consecutive ratio Markov random field model. We also show pairwise or listwise comparison models are obtained under restrictions of our joint model, and that joint modeling improves comparisons. We also develop a maximum likelihood inference procedure even in the presence of an intractable normalizer.
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Machine Learning (Statistics)

Learning Transition Kernels of Jump-Diffusion Processes with Conditional Diffusion Models

We study the problem of learning transition kernels for time-homogeneous jump-diffusion processes using conditional diffusion models, with the goal of generating new sample paths from training data consisting of N independent trajectories observed on a high-frequency discrete time grid. On the theoretical side, we establish non-asymptotic bounds for the conditional score estimation error and for the KL divergence between the laws of the true and generated discretely observed paths. On the numerical side, we first evaluate our method on synthetic data to assess the theoretical findings and benchmark its performance against the approach of Gao et al. (2025). We then apply our method to real-world data and investigate its performance on a probabilistic forecasting task.
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Machine Learning (Statistics)

Quadratic Weak-to-Strong Generalization in Random Feature Networks via Random Matrix Theory

Weak-to-strong generalization is the phenomenon where a strong student model trained with labels produced by a weak teacher model is able to generalize better than the teacher. In this paper, we study this phenomenon in two-layer random feature networks where the model strength is determined by its width. Using tools from random matrix theory, we derive deterministic equivalents for the population errors of an optimally trained teacher and a student trained with gradient flow. For ReLU activation and a pure spherical harmonic target, we obtain sharp asymptotics under a Gaussian universality assumption, showing a quadratic improvement: the student error scales as the square of the teacher error. These results attain the general lower bound of Medvedev at al (2025). We also analyze how the student behaves under more general stopping times and targets supported on multiple harmonic degrees, characterizing the regimes in which weak-to-strong generalization occurs and identifying the transition between quadratic, non-quadratic, and no improvement.
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Machine Learning (Statistics)

Careful Judge: Safe and Efficient Human-AI Collaborative Decision Making

In human-AI collaborative decision making, human review can prevent unsafe AI decisions, but each human judgment is costly. Treating human intervention after AI abstention as a one-off fallback misses the opportunity to improve future AI decisions for greater automation, yet AI adaptively learning from selectively queried human feedback breaks safety guardrails calibrated for old models. We approach this challenge with CARE—calibrated adaptive rectification and escalation—an end-to-end pipeline that combines AI models and human reviewers to guarantee safe, human-aligned decisions, while continuously learning from human feedback to achieve greater automation with fewer human queries. CARE is principled, general, modular, and works with any black-box AI model. Our novel adaptive calibration module guarantees risk control at every time step for any rectification module. We further show how CARE improves query efficiency when the AI model is well trained and the human-AI misalignment has a clear structure. Experiments on four safety-critical real-world datasets spanning driving, language, and robotics demonstrate that CARE achieves human-aligned decisions while reducing human queries by 25-81% relative to baselines.
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All authors Chenyu Zhang, Rachel Luo, Boyi Li, Anjali Parashar, Marco Pavone, Apoorva Sharma

Machine Learning (Statistics) · Cross-listed from math.ST

Graph-monotone entrywise guarantees for MLE and Rank Centrality on general comparison graphs

Pairwise comparisons are widely used to infer latent scores and identify top-ranked items. Although sharp statistical guarantees are available under uniform sampling, real data often induce irregular comparison graphs with heterogeneous observation counts across pairs. In this paper, we study an arbitrary fixed comparison graph under the Bradley–Terry–Luce model with minimal assumptions. We prove that both the standard maximum likelihood estimator and Rank Centrality achieve a high-probability entrywise error rate of order $1/\sqrt{\lambda_{\mathcal{D}}}$ up to logarithmic and dynamic-range factors, where $\lambda_{\mathcal{D}}$ is the algebraic connectivity of the count-weighted observation graph. This guarantee is graph-monotone since $\lambda_{\mathcal{D}}$ cannot decrease when additional comparisons are added. Under heterogeneous sampling, where comparison pairs are sampled independently with unequal probabilities, our guarantee improves existing error bounds or requires weaker assumptions. We further extend our analysis to show that both estimators are robust against outcome-adaptive augmentation, where an adversary can choose additional comparison pairs after observing the initial outcomes.
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Machine Learning (Statistics) · Cross-listed from cs.LG

LASER: Latent Space Adjoint Matching for Support-Constrained Entropy-Regularized Offline RL

While offline reinforcement learning (RL) enables policy optimization from static datasets without costly online interaction, it remains bottlenecked by the risk of executing out-of-distribution (OOD) actions. Recent approaches mitigate this by learning a behavior-cloning policy through flow matching and then performing RL within its constrained latent space. However, naively optimizing the latent policy can easily cause the policy to collapse into a brittle mode or exploit sharp artifacts of the learned critic. In this work, we find that entropy regularization is essential in latent-space RL for addressing these challenges. We introduce LASER, a novel offline RL algorithm that applies latent-space adjoint matching to achieve entropy-regularized latent-space RL with expressive flow policies while avoiding backpropagation through time. Through comprehensive experiments on 40 challenging OGBench tasks with varying dataset qualities, we show that LASER achieves state-of-the-art performance. Notably, LASER uses fixed method-specific hyperparameters across all tasks and outperforms the evaluated baselines, including those with task- and dataset-specific tuning, which highlights the robust applicability of LASER. Project website: https://mit-realm.github.io/laser/.
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All authors Songyuan Zhang, Oswin So, Eric Yang Yu, Matthew Cleaveland, Peter Crowley-Dolen, Chuchu Fan

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

The Best Optimizer Depends on Batch Size

A plethora of new adaptive optimizers are designed to efficiently estimate and use minibatch gradient statistics to shape parameter updates, but they are typically benchmarked at a single batch size. Hyperparameter scaling rules promise to preserve performance as batch size and gradient noise change, suggesting that the best optimizer at one batch size should remain the best at another. We challenge this approach to developing and evaluating optimizers by showing: (1) no principled scaling rule for Muon works consistently across training settings, and (2) the best optimizer for language model pretraining changes with batch size even after extensive hyperparameter tuning. To understand these failures, we analyze a noisy quadratic model and show that the batch-size scaling rule that preserves performance is direction-dependent, shifting from square-root to linear as a direction's curvature-to-noise ratio rises. We further prove that gradient noise drives a bias-variance tradeoff in preconditioning that can reverse optimizer rankings across batch sizes, even under optimal learning rate and momentum tuning. Consistent with this, when we increase the batch size $16\times$ partway through language model pretraining, keeping small-batch updates in only the sharpest $0.001\%$ of directions removes up to $59.5\%$ of the resulting loss gap over the next $8\%$ of training, while a random subspace of the same size barely helps. Taken together, our results show that principled optimizer design must account for batch size and empirical benchmarking should be performed across batch sizes.
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Machine Learning (Statistics) · Cross-listed from cs.LG

Work While They Sleep: Exploiting Evaluation Latency for Fully Bayesian Optimization

Black-box optimization problems are ubiquitous across science and engineering, often dealing with expensive objective functions. This objective latency has two consequences during optimization: (i) the objective evaluation dominates execution time, and (ii) sample-efficient algorithms are crucial to accelerate development and avoid wasting resources. Bayesian optimization (BO) methods are the de facto choice of planners for suggesting the next point to try. Standard BO fits the surrogate model's hyperparameters with a point estimate. Alternatively, a fully Bayesian approach uses model averaging to account for uncertainty over the hyperparameters, leading to better uncertainty estimates—useful in the low-data regime that is pervasive in BO. However, it is often prohibitively expensive and thus rarely used. In this work, we propose ELF-BO, an algorithm that uses the objective evaluation latency to headstart the computation of the next suggestion, allowing for fully Bayesian optimization without incurring substantial decision-time costs. This is done by sampling from the hyperparameter posterior while the objective is being evaluated, only requiring reweighting of the samples once the objective value is observed. Across synthetic functions and real-world applications, we show that ELF-BO matches the performance of fully Bayesian methods while only incurring decision latency on par with or better than standard BO. Thus, ELF-BO makes fully Bayesian optimization practical in real-world use cases.
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All authors Gustavo Sutter, Alejandro Comas-Leon, David Holzmüller, Hao Wang, Luis Ricardez-Sandoval, Pascal Poupart, Agustinus Kristiadi

Machine Learning (Statistics)

Trust-Region Optimization for Smooth Potential-Interaction Energies in Wasserstein Space

Finding low-energy configurations of interacting particles and approximating probability distributions lead to the minimization of potential-interaction energies in Wasserstein space. These energies can be nonconvex, making it important to exploit second-order information while controlling the reliability of local approximations. We study trust-region optimization of smooth potential-interaction energies on the Wasserstein space of probability measures with finite second moment. The method uses a quadratic model along pushforward curves, an $L^2(\rho)$ step radius, and a Steihaug-Toint subsolver with an explicit self-adjoint second-variation operator. A ratio test determines acceptance and guides the radius update. Under a lower energy bound and globally bounded Hessians of the potential and interaction kernel, we prove that the objective is nonincreasing, the Wasserstein-gradient norms converge to zero, and an $\varepsilon$-stationary iterate is reached within $O(\varepsilon^{-2})$ total outer trials, including rejected trials. If the potential is quadratically coercive, every weak accumulation point is stationary. The analysis applies to arbitrary initial measures with finite second moment. For empirical measures, the iteration is a finite-dimensional trust-region method in the $L^2(\rho_N)$ inner product, with complexity constants independent of particle number and dimension when the initial objective gaps are uniformly bounded. Numerical experiments include a smooth soft-particle energy, maximum-mean-discrepancy minimization for non-Gaussian targets, component ablations, and scaling studies in particle number and dimension.
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Machine Learning (Statistics) · Cross-listed from cs.IT

Slow Beats Fast at the Kesten-Stigum Threshold: Minimax, Fisher-Information and Belief-Propagation Characterizations of the Information-Computation Gap in Sparse Stochastic Block Models

We study community recovery in the sparse symmetric stochastic block model with $q$ communities, average degree $d$ and signal strength $\lambda$ through statistical decision theory and Fisher information, and obtain three characterizations of the Kesten-Stigum threshold $d\lambda^2=1$ and of the information-computation gap below it. First, on each community-size profile the minimax risk of any class of rules closed under averaging and vertex relabeling equals its Bayes risk under the uniform prior; the posterior mean is the unique Bayes rule and is admissible, and the Bayes risk of degree-$D$ polynomial rules is the trivial risk times $1-\mathrm{Corr}_D^2$. Combined with known low-degree and information-theoretic results, this gives the gap as a worst-case statement: for $q\ge 5$ there is a window below the threshold in which no low-degree rule beats the trivial risk asymptotically, while an exponential-time rule does on a set of labelings of probability $1-o(1)$. Second, the Fisher information about $\lambda$ carried by cycle counts is a series with terms of order $k(d\lambda^2)^k$, convergent exactly when $d\lambda^2<1$; below the threshold the relative error of every unbiased cycle-based estimator of $\lambda^k$ stays above an explicit constant, and every cycle-count test has success probability bounded below one. Third, the derivative of belief propagation at its uninformative fixed point multiplies a random perturbation by $|\lambda|\sqrt{d}$ per iteration, and one EM step taken there leaves $\lambda$ unchanged. A signal-to-noise computation recovers the condition $d\lambda^{1/\chi}>1$ of Chin et al. for $q=n^\chi$ communities and identifies personalized PageRank as a walk count with suboptimal weights. Experiments on networks with up to $3\times 10^5$ vertices confirm the threshold for $q=2$, the hard window for $q=5$, and the many-community scaling.
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Machine Learning (Statistics) · Cross-listed from stat.ME

Prediction-powered inference for time series across space

The following motif is common in spatiotemporal settings: we have a sequence of covariate and label pairs observed for a relatively short, recent time period. We have access to unlabeled covariates over a longer time period. Data is observed over many spatial locations. For instance, crop yield might be observed over a large geographical area for recent years, but weather data (which is informative about crop yield) is available for a much longer period. The goal is to estimate, at each spatial location, the expected label (e.g., crop yield) in the future and provide a valid confidence interval for this value. The observed time period alone is too short for reliable estimates. Imputing missing labels with machine learning can cause substantial bias. Prediction-powered inference (PPI) can correct for this bias, but it relies on an i.i.d. assumption that breaks under our expected temporal dependencies. Heteroskedasticity and autocorrelation consistent (HAC) procedures account for temporal correlation, but have not been adapted to cases where some labels are imputed. We provide reliable point estimates and confidence intervals given: short labeled time series (across spatial locations), a longer unlabeled time series, and an imperfect predictor of labels given covariates. We show our method outperforms natural alternatives.
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All authors Shahzar Rizvi, David Burt, Vishwak Srinivasan, Renato Berlinghieri, Stefano Del Col, Tamara Broderick

Machine Learning (Statistics)

Steering Diffusion Models to Rare Events with Sequential Monte Carlo

Diffusion models are increasingly used as surrogates for expensive simulators in weather prediction, molecular dynamics, and materials design. In these models, computing the probability $p_0[E]$ of an event $E$ is difficult, especially when the event of interest is rare. A stable estimate using Monte Carlo becomes computationally intractable, requiring a growing sample size $\propto\!1/p_0[E]$ to compensate for an increasing rarity. In this paper, we present Diffusion rare event sampling with Sequential Monte Carlo (DireSMC), a sequential Monte Carlo scheme that guides a population of weighted samples towards the rare event, giving access not only to samples but also to a calibrated estimate of its probability. We set up our guidance using an analytical relaxation of the event set, allowing the method to easily extend to a wide range of user-defined rare events. We validate our method on a toy problem with analytical solutions and on a score-based climate emulator, where we obtain accurate rare-event probabilities on a range of rarities from $10^{-3}$ to $10^{-5}$, achieving net speed-ups of $9\times$ to $1413\times$ over Monte Carlo.
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All authors Aavash Subedi, Tim Reichelt, Christopher Williams, Philip Stier, Yee Whye Teh, Saifuddin Syed

Machine Learning (Statistics) · Cross-listed from math.ST

Spectral Recovery of Point Clouds from Noisy Geometric Graphs

We study the problem of recovering low-dimensional latent geometry from a random geometric graph generated by noisy, high-dimensional data. Specifically, we analyze the performance of a spectral embedding algorithm on the Signal+Noise Graph Model, in which vertices are associated to points perturbed by Gaussian noise, and edges are included for pairs whose inner product exceeds a specified alignment threshold. In the high-dimensional regime where the number $n$ of points and the ambient dimension $d$ both tend to infinity, we show that under a spectral gap condition, the top eigenvectors and eigenvalues of the graph's adjacency matrix can be used to approximately recover the point cloud up to an orthogonal transformation. We illustrate our results on point clouds sampled from nested spheres and high-dimensional sinusoid curves.
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Machine Learning (Statistics)

Feature Information Dynamics in Diffusion

Diffusion models generate data through a continuum of denoising problems, and are widely observed to reveal coarse structure before fine detail. Yet, this intuition is mostly empirical and qualitative. We introduce feature information dynamics, an information-theoretic framework for localizing when a feature is generated during diffusion. Using the I-MMSE identity, we connect the rate of feature mutual information change to a gap between optimal unconditional and feature-conditional denoising losses, yielding practical estimators for feature information density. We further develop a chained decomposition that separates shared from incremental information in a feature hierarchy. We use this framework first to quantitatively confirm spectral autoregression in pixel diffusion, and then to extend the analysis beyond frequency: under a class $\to$ mask $\to$ Canny conditioning chain, the per-feature information densities differ across pixel, SDVAE, VAVAE, and RAE, exposing fundamental differences between these representations and suggesting that ordered generation could be beneficial for training diffusion models. Our code is available at https://github.com/AI4Science-WestlakeU/feature-information-dynamics.
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All authors Jia-Shu Pan, Tao Zhang, Yufei Huang, Yanjun Sheng, Tailin Wu

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

Early Memory Selection for Balanced Adam

We propose a method for choosing the shared memory parameter $\beta_1=\beta_2=\beta$ in Adam from a short pilot training. The selected $\beta$ remains fixed during the subsequent full training. A local model of Adam's normalized direction balances sampling variability against the delay introduced by averaging past gradients. This balance gives a cubic memory rule, whose two coefficients are estimated from gradient probes at a few pilot checkpoints. The estimator uses the numerator and denominator jointly, preserving their covariance. With a 200-update pilot and sixteen probe gradients at each of four checkpoints, a seed-matched retrospective evaluation on eleven vision and language workloads reduces mean relative validation gap by 40.7% and worst-quarter mean gap by 44.3% against the grid representative of shared $\beta=0.95$. The mean gap is also 32.3% lower than that of the best constant $\beta$ chosen across all eleven workloads.
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All authors Alberto Fernández-Hernández, Cristian Pérez-Corral, Jose I. Mestre, Manuel F. Dolz, Enrique S. Quintana-Ortí

Machine Learning (Statistics) · Cross-listed from cond-mat.dis-nn

Classifications in modular restricted Boltzmann machines

We consider a modular associative neural network made of $L$ Hopfield models (HMs), coupled so that intra-module interactions are Hebbian and inter-module interactions are anti-Hebbian; this competitive coupling is known to endow the network with pattern-disentanglement capabilities. The integral representation of this system coincides with an assembly of $L$ restricted Boltzmann machines (RBMs) whose hidden layers are coupled, thereby extending the HM-RBM duality to the modular setting. We then train this modular RBM, via one-step contrastive divergence, to perform a classification task in which a query encoded on the visible layers is mapped onto an $L$-tuple of labels read off the hidden layers. When the query is composed of $L$ patterns that are mutually orthogonal on average, we prove that the RBM weights obtained as empirical means over the training dataset, as suggested by the HM-RBM equivalence, constitute a fixed point of the learning dynamics, and we derive an explicit, non-asymptotic bound on the residual drift. We then turn to a harder classification task in which each module is queried with a mixture of $L$ patterns and we show numerically that the same setting for the RBM weights still provides an effective set-up, letting the network jointly classify and disentangle the mixture.
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Machine Learning (Statistics) · Cross-listed from stat.ME

When does conformal calibration need censoring weights? Cause-of-failure prediction sets under competing risks

Split conformal prediction sets for competing-risks labels at a fixed horizon require calibration labels that right censoring can leave unobserved. Complete-case calibration guarantees coverage for the label-complete subpopulation, but its population coverage can deviate in either direction, even at the true class probabilities. We study how selection changes the score distribution near the population quantile. At the true score in our main simulation family, with independent draws, complete-case calibration covers 0.8723 at a nominal 0.900 when 22% of subjects are event-free at the horizon. In 4 of 48 further designs using per-draw normalisation, estimating cause incidences as one minus the exponential of the negative of the cause-specific Nelson-Aalen cumulative hazards, with the event-free probability as the clipped and renormalised remainder, puts complete-case coverage at least four standard errors below nominal. In these designs, weights from a correctly specified censoring model keep coverage near nominal. Extending the argument of Yi et al. (2025) to a cause label, we establish a finite-sample coverage lower bound with an explicit penalty for censoring-model error. Misspecifying the censoring model can also lead to under-coverage.
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