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arXiv2026

Bayes-Optimal BER and AUC: Estimation and Evaluation of Estimators

A fundamental quantity in machine learning is the optimal performance achievable by any model on a given task. Estimating this quantity allows us to distinguish the irreducible part of the error from a deficiency of the model, telling us how much room for improvement remains. Recent work has shown that the Bayes error, or equivalently the optimal accuracy, can be estimated from soft labels in binary classification. However, accuracy is often a poor summary of performance in settings with severe class imbalance or noisy annotations, where metrics such as the balanced error rate (BER) and the area under the ROC curve (AUC) are more appropriate. We address this gap with two complementary contributions. (i) Estimation. We propose soft-label-based estimators for the optimal BER and AUC. We first consider the clean setting in which true soft labels and the class prior are known, and then extend the estimators to a more realistic setting in which the class prior is unknown and the observed soft labels are corrupted by an unknown order-preserving transformation, possibly followed by additive noise. In the latter setting, we approximately recover the clean soft labels via isotonic regression with auxiliary hard labels, estimate the class prior with a clipped mean of the hard labels, and derive finite-sample error bounds for the resulting plug-in estimators. (ii) Evaluation. Since the optimum is unobservable on real datasets, evaluating any such estimator is itself nontrivial. We extend the FeeBee framework, originally proposed for evaluating Bayes-error estimators, to the optimal BER and AUC. The resulting procedure provides practical evaluation scores without requiring knowledge of the optimum, and applies to any estimator of the optimal BER or AUC, not only our proposed ones. Experiments on synthetic and real-world datasets validate both the estimators and the evaluation procedure.

cs.LG↗

arXiv2026

A computational approach to maximum likelihood thresholds for colored Gaussian graphical models

Gaussian graphical models (GGMs) are essential tools for interpretable structure learning. However, in high-dimensional, small-sample regimes, the available data is often insufficient for the maximum likelihood estimator to exist. Colored Gaussian graphical models (CGGMs) mitigate this limitation by imposing symmetry constraints through graph coloring, which reduces the required sample size. This minimal number of observations needed to guarantee that the estimator exists almost surely is defined as the maximum likelihood threshold (MLT). Here, we address the computation of the MLT for CGGMs by focusing on its geometric formulation: finding the minimum rank of a sample covariance matrix such that its projection lies almost surely within the interior of the cone of sufficient statistics. We establish a unified theoretical framework, extending results from uncolored to colored models and introducing new symbolic algorithms. Furthermore, we present a computational study integrating sampling with topological data analysis (TDA) to investigate the local geometry of the cone of sufficient statistics. Our results demonstrate the potential of TDA to overcome the computational bottlenecks of traditional symbolic algebraic methods, particularly Groebner basis computations, in analyzing the likelihood geometry of CGGMs.

stat.ML↗

arXiv2026

Neural operators approximate strongly continuous convex monotone semigroups

We approximate strongly continuous convex monotone semigroups by learning their Chernoff-type one-step operators with neural operators. First, we introduce the general class of so-called Chernoff-neural operators and show in a universal approximation theorem that they can approximate the Chernoff one-step operators arbitrarily well. By using stability estimates between weighted Hölder spaces, the one-step approximation error can be propagated through the iterations which yields universal approximation of the corresponding semigroup. Second, we introduce the more specialized class of envelope-neural operators for envelope semigroups which allows us to derive quantitative approximation rates. Finally, we illustrate the effectiveness of these neural operators in several numerical examples arising from non-linear partial differential equations, stochastic optimal control and stochastic processes under model uncertainty.

math.NA↗

arXiv2026

Momentum in large-batch training: Polyak enlarges the critical batch size, Nesterov improves data efficiency

We study when and how momentum improves large-batch training in the one-pass regime, using power-law kernel regression as a tractable setting. We first characterize risk stability through the critical learning rate, defined as the largest learning rate for stable training, and obtain $η_{\mathrm{SGD}}^{\mathrm{crit}}\eqsim 1$, $η_{\mathrm{Polyak}}^{\mathrm{crit}}\eqsim \min\{1,B(1-ρ)\}$, and $η_{\mathrm{Nesterov}}^{\mathrm{crit}}\eqsim \min\{1,B^β(1-ρ)\}$, where $B$ is the batch size, $ρ$ is the momentum factor, and $β>1$ is the capacity exponent. Within this admissible region, we derive scaling laws for the full risk dynamics, capturing the progression from an early transient, through power-law decay, to a noise floor. We then minimize the final-step risk over the admissible learning rates and momentum factors under a fixed data budget, yielding a three-regime batch-size phase diagram that reveals how the role of momentum changes with batch size. Notably, Polyak enlarges the critical batch size, the largest batch size preserving the best small-batch data-scaling exponent, thereby enabling greater parallelism without sacrificing data efficiency. In contrast, Nesterov achieves better data efficiency in the large-batch regime because its look-ahead mechanism suppresses noise accumulation. Numerical experiments validate the predicted stability boundaries, risk dynamics, and batch-size phase diagram.

stat.ML↗

arXiv2026

Full-Model Optimality for Tunable Linear Generative Priors in Compressed Sensing

Generative models have been studied experimentally and theoretically as priors for inverse problems such as compressed sensing. Recent work by Gunn et al. studied the use of generative priors with tunable complexity, where a family of generative priors with varying complexity is maintained and a specific complexity can be selected at inversion time. They demonstrated that lower reconstruction errors can be experimentally attained for a variety of inverse problems by appropriately tuning the complexity of the generative prior. In the present paper, we establish theory for compressed sensing in the setting of a tunable family of linear generative priors naturally related through their singular value decompositions. We prove that in noiseless Gaussian compressed sensing, the full-dimensional linear prior attains the minimum expected reconstruction error over the entire family of linear priors. Thus, in this idealized linear noiseless setting, tuning to a lower-complexity prior does not improve the expected reconstruction error. This result is in contract to the behavior of denoising, where lower complexity priors attain lower reconstruction errors due to a standard bias-variance tradeoff. This result indicates that the experimental benefits of tunability in compressed sensing with neural network priors arises due to nonlinearities in the generative models.

stat.ML↗

arXiv2026

The Geometry of Ignorance: LLMs Know When to Temper Bayesian Priors

What does a language model predict when it has few clues? The answer lurks in its unembedding geometry: a single direction of the unembedding matrix encodes the unigram distribution of the training corpus, which serves as the Bayesian prior the model falls back on when uncertain. This structure --- which we term the \emph{direction of ignorance} --- appears in all four model families examined (\texttt{Llama}, \texttt{Qwen}, \texttt{Gemma}, and \texttt{Pythia}), ranging from 0.4B to 405B parameters. Projecting the final prediction state onto this direction yields a per-token \emph{prior loading factor} $λ$, which, empirically, declines steadily as the context becomes more informative. Formally, the same projection decomposes the prediction state into two orthogonal vectors that correspond exactly to the two factors of a tempered Bayesian update: a unigram prior raised to the exponent $λ$ and a context-driven likelihood. This geometric-probabilistic interpretation calibrates $λ$, making it meaningfully comparable across model sizes and families, with larger models generally exhibiting lower prior reliance in the high-context limit. Finally, we show that the direction of ignorance is causally active: raising or lowering $λ$ at the final prediction state steers the prediction toward or away from the unigram prior in KL divergence.

cs.LG↗

arXiv2026

Statistical Feature Augmentation for Anomaly Detection in Dynamic Graphs

Dynamic networks are being applied in many domains, from social media to logistics systems, each with their own set of special characteristics. A model employed on this type of data must capture the duality between temporal/structural and feature-based information. Yet state-of-the-art deep learning models often struggle to learn especially short-term behavioral interaction signals, such as sender intensity or interaction inertia, directly from raw event streams. To address this gap, we propose a statistical feature augmentation method that explicitly encodes behavioral interaction statistics into the input feature space. We evaluate our proposed method on an anomaly detection task across three real-world datasets (Reddit, Wikipedia, MOOC) and seven models spanning both continuous-time and discrete-time architectures. As a baseline, we apply the same models trained on the original embeddings. Our results show, that augmentation consistently improves detection performance. Beyond performance, the enriched input enables fine-grained post-hoc analysis of behavioral importance, since each statistic occupies a dedicated input dimension. In particular, this work showcases a promising approach for merging classical network analysis with deep learning.

cs.SI↗

arXiv2026

No-Regret Bayesian Optimization with Finite-Library Input-Warped Kernels

Gaussian-process Bayesian optimization (GP-BO) excels at black-box optimization of costly functions, e.g., hyperparameter optimization (HPO) and multi-agent system (MAS) design. Convergence-rate guarantees exist for select methods, notably GP upper confidence bound (GP-UCB), but require a fixed kernel. Critically, the kernel encodes how input proximity affects objective value similarity. When raw coordinates poorly match this geometry - as with log-scaled hyperparameters or localized peaks - input warping can greatly improve sample efficiency, yet known GP-UCB proofs require a fixed kernel. We propose Finite-Library Input-Warped Bayesian Optimization (FLIWBO), which selects warps from a finite library of smooth input maps by any history-dependent rule. It adapts the input geometry to accelerate learning while retaining high-probability convergence guarantees under mild hypotheses, with an explicit $\sqrt(N_\varepsilon)$ library-size cost. Controlled diagnostics show that finite-library warping repairs planted geometry mismatches and identify FLIWBO failure cases. Across four repeated benchmarks - warped synthetic objectives, a confidence-fence trap, and Fashion-MNIST HPO - FLIWBO-UCB beats raw-coordinate GP-UCB under misspecified geometry, escapes traps that defeat even oracle-warp expected improvement, and recovers much of the gain from manual log scaling, while leading the tested methods that admit a matching regret guarantee. A 20-dimensional MAS design study further shows feasibility under costly noisy evaluations. Code for experiments is available: https://github.com/edvin-ketabati/bogp-paper-experiments.

cs.LG↗

arXiv2026

Evaluating Graph Neural Networks for Change-Criticality Classification in Maritime Navigation Charts

Graph neural networks (GNNs) are a class of neural networks suitable for learning on graph-structured data. Their application to spatial data is a natural extension, however its relatively unclear which message-passing operations, architectural configurations, and graph representation is best suited for classifying changes to objects in electronic navigational charts (ENCs)--geospatial vector datasets used for marine navigation. Maintaining these datasets is a challenge, and categorizing changes to objects in the ENC based on their significance to navigational safety is of particular importance. Here, we propose to represent these vector navigation datasets as a graph structure where the spatial objects serve as nodes and their spatial and semantic relationships form edges. We encode both the old ENC dataset and new ENC dataset into a pair of graphs and frame the task as a graph-pair classification problem. Building on this representation, we investigate the use of GNN architectures to classify whether the encoded graphs constitutes a critical or non-critical risk to navigational safety. We train and evaluate several GNN architectures and model configurations on ENC changes reviewed by maritime experts. Our results demonstrate that graph-based representations improve the classification of ENC updates, providing a scalable approach for automating or improving ENC maintenance workflows.

cs.LG↗

arXiv2026

Causal Foundation Models

Causal inference is the practice of estimating the effect of a treatment or intervention from data. It traditionally requires a bespoke pipeline for every new problem: first proposing a causal mechanism, selecting a compatible estimator, and finally training it. Meanwhile, across diverse settings and modalities, much of machine learning has shifted to the paradigm of foundation models: networks pretrained once at scale and applied to new tasks without fine-tuning. Causal foundation models (CFMs) bring this paradigm to causal inference. CFMs are pretrained neural networks that estimate causal quantities, such as the average treatment effect, on entirely new datasets using in-context learning without requiring model updates. This work provides a practical introduction to this emerging area. We summarize the necessary background in causal inference and machine learning before discussing CFMs. Throughout, we include example code and Jupyter notebooks.

cs.LG↗

arXiv2026

Unifying Conformal Language Tasks with In-Context Ensembles

Many NLP tasks, such as summarization and extractive question answering, reduce to retrieving relevant content from documents under two constraints: coverage, retaining enough pertinent information to achieve some goal, and conciseness, removing as much irrelevant information as possible. Conformal prediction methods have been used to guarantee coverage, and must be optimized for conciseness through design of a score function. State-of-the-art scoring functions use hand-engineered LLM prompts asking the model to rate the importance of content, but manual prompt engineering is labor-intensive and task-specific. We introduce the Conformal Relevance framework which uses in-context learning example curation and ensembling to create a score function which maintains coverage while improving conciseness with minimal manual input. We demonstrate this framework's application on seven NLP tasks, and also theoretically study the impact of diversity for ensembled conformal scores, giving a complementarity condition that characterizes when ensembling improves worst-case sentence scores, and a saturation bound on ensemble improvement.

cs.CL↗

arXiv2026

Discrete Gromov-Wasserstein Duality: Algorithms and Isomorphism Testing

The Gromov-Wasserstein (GW) distance provides a principled framework for aligning metric measure (mm) spaces based solely on their intrinsic structure. Its ability to identify isomorphic representations of distributions across spaces renders it valuable for comparing data where equality up to isomorphism occurs naturally such as in graphs or, more generally, distributions on graphs. Recently, a type of dual form for the GW distance between Euclidean distributions with the squared Euclidean or inner product costs was derived, spurring the development of new statistical and algorithmic results for this setting. This work furnishes a novel duality result for GW distances with and without entropic regularization that is applicable to all finitely supported mm spaces. Leveraging this result, we derive the sample complexity of empirical GW distances between finite mm spaces, as well as limit distributions under proper centering and scaling. Furthermore, we propose new algorithms for solving the regularized GW problem which are subject to formal convergence guarantees. These statistical and algorithmic advancements give rise to a principled and efficient framework for testing whether two distributions on the set of graphs with a fixed number of nodes are isomorphic based on samples.

math.ST↗

arXiv2026

Occupancy-based Quantile Risk Control

Conformal risk control is an emerging framework for the safe deployment of machine learning models with finite-sample guarantees. To accommodate a broader class of risk notions, quantile risk control extends this framework to quantile-based risk measures. However, existing methods either suffer from excessive conservatism or lack rigorous finite-sample guarantees. To address these limitations, we introduce Occupancy-based Quantile Risk Control (OQRC), a novel method that provides tight risk control bounds with finite-sample validity. Our key idea is to formulate risk control as a finite-occupancy problem by partitioning the loss space with the ordered calibration losses. Specifically, we estimate the distribution of test losses across the resulting bins and upper-bound the risk by the maximum loss attained within each bin. We then select the parameter $λ$ such that this upper bound does not exceed a predefined threshold $α$ with high probability $1-δ$. Theoretically, we establish a finite-sample guarantee showing that OQRC yields tight risk control bounds that converge to the optimal bounds at a provable rate of $\mathcal{O}_ p(n^{-1/2})$. Extensive experiments demonstrate the effectiveness of our method, reducing the risk gap by up to 78.64\% on common benchmarks.

stat.ML↗

arXiv2026

A Closed-Form Formula for Consistent Lipschitz Regression on Metric Spaces with Sparse Neural Network Realizations

Several classical machine-learning methods, such as KRRs and SVRs, are both computationally and analytically tractable since their estimators either admit closed-form expressions or are obtained by minimizing convex training objectives; neither feature is generally available for deep neural networks. We address this by introducing a simple closed-form ``two-stage'' compositional formula $\hat{f}$ for reconstructing an unknown Lipschitz function $f:\mathcal{X}\to \mathbb{R}$ on a metric space $(\mathcal X,ρ)$ from $N$ i.i.d. noisy observations. Our main result is a high-probability uniform ($L^{\infty}$) recovery guarantee that jointly controls approximation and statistical errors while enjoying an optimization error of zero; in particular, we do not assume oracle access to an approximate ERM. Our secondary main results establish the optimality of our formula in three complementary senses. 1) Function space: On Ahlfors-regular metric spaces, the hypothesis class parameterized by our formula attains the optimal fat-shattering dimension. 2) Parameter space: Its dependence on the parameters is maximally numerically stable, in the sense that a smaller approximation error cannot be achieved with a smaller Lipschitz dependence on the model parameters. 3) Forward pass: Its dependence on the input is maximally regular, matching the Lipschitz constant of the target function $f$. When $\mathcal X=[0,1]^d$ is equipped with the $\ell^\infty$ norm, $\hat{f}$ admits algorithmic ReLU-MLP and exact ReLU-multi-head transformer realizations of depth $\mathcal{O}(\log(N))$ with $\mathcal{O}(N)$ nonzero parameters.

stat.ML↗

arXiv2026

Self-Supervised Pretraining of Molecular Graph Encoders with LeJEPA

Self-supervised pretraining has transformed language and vision, but its value for molecular graph neural networks remains contested. We ask whether pretraining on a large unlabelled corpus improves molecular property prediction. We adapt LeJEPA, a predictor-free joint-embedding predictive architecture regularised by Sketched Isotropic Gaussian Regularisation (SIGReg), to molecular graphs, evaluating GPS and Chemprop-style D-MPNN encoders on the Wong et al. [1] antibiotic-activity dataset and ogbg-molhiv using a multi-seed, bootstrap-based protocol. Pretraining improves learned representations but does not robustly improve finetuning. A frozen probe on pretrained embeddings exceeds random initialisation on both tasks (ogbg-molhiv ROC-AUC 0.788 vs 0.665; +0.123), reaching the published self-supervised band, but this does not translate into finetuning gains. On the antibiotic scaffold split, a canonical partition is significant (delta AUPRC +0.041, p = 0.010), but the effect vanishes across five partitions (pooled +0.013, p = 0.095). Finetuning is null on the random split, ogbg-molhiv, and D-MPNN. The representational edge is nevertheless recoverable. Embeddings saturate at ~16-32 effective dimensions, whereas Morgan fingerprints improve to 1024 bits. At matched dimensionality, fingerprints lead validation (0.799 vs 0.782 at 128 dimensions) but trail shifted test scaffolds (0.759 vs 0.788). Truncating embeddings and combining them with a 1024-bit Morgan fingerprint raises ogbg-molhiv ROC-AUC from 0.805 to 0.832 (delta +0.027; 95% CI [+0.003, +0.054]; p = 0.014); an untrained encoder gains nothing (delta -0.003). Thus, pretraining supplies complementary information best realised through feature-level combination, while finetuning gains are weak and partition-dependent.

q-bio.QM↗

arXiv2026

Deep learning based numerical approximation algorithms for stochastic partial differential equations

In this article, we introduce a deep learning based approximation algorithm for SPDEs. Our approach employs neural networks to approximate the solutions of SPDEs along given realizations of the driving noise process. If applied to a set of simulated noise trajectories, it yields empirical distributions of SPDE solutions, from which functionals like the mean and variance can be estimated. We test the performance of the method on stochastic heat equations with additive and multiplicative noise as well as stochastic Black-Scholes equations with multiplicative noise and Zakai equations from nonlinear filtering theory. In all cases, the proposed algorithm yields accurate results with short runtimes in up to 100 space dimensions.

math.NA↗

arXiv2026

Generalized Regret Analysis of Thompson Sampling using Fractional Posteriors

Thompson sampling (TS) is one of the most popular and earliest algorithms to solve stochastic multi-armed bandit problems. We consider a variant of TS, named $α$-TS, where we use a fractional or $α$-posterior ($α\in(0,1)$) instead of the standard posterior distribution. To compute an $α$-posterior, the likelihood in the definition of the standard posterior is tempered with a factor $α$. For $α$-TS we obtain both instance-dependent $\mathcal{O}\left(\sum_{k \neq i^*} Δ_k\left(\frac{\log(T)}{C(α)Δ_k^2} + \frac{1}{2} \right)\right)$ and instance-independent $\mathcal{O}(\sqrt{KT\log K})$ frequentist regret bounds under very mild conditions on the prior and reward distributions, where $Δ_k$ is the gap between the true mean rewards of the $k^{th}$ and the best arms, and $C(α)$ is a known constant. Both the sub-Gaussian and exponential family models satisfy our general conditions on the reward distribution. Our conditions on the prior distribution can be easily satisfied by a density that is positive, continuous, and bounded. We also establish another instance-dependent regret upper bound that matches (up to constants) to that of improved UCB [Auer and Ortner, 2010]. Our regret analysis carefully adapts and combines recent theoretical developments in the non-asymptotic concentration analysis and Bernstein-von Mises type results for the $α$-posterior distribution. Moreover, our analysis does not require additional structural properties such as closed-form posteriors or conjugate priors.

stat.ML↗

arXiv2026

Clustering Three-Way Data with Outliers

Matrix-variate distributions are a relatively recent addition to the model-based clustering literature, thereby making it possible to analyze data in matrix form with complex structure such as images and time series. Due to its recent appearance, there is limited literature on matrix-variate data, with even less on dealing with outliers in these models. An approach for clustering matrix-variate normal data with outliers is discussed. The approach, which uses the distribution of subset log-likelihoods, extends the OCLUST algorithm to matrix-variate normal data and uses an iterative approach to detect and trim outliers.

stat.ML↗