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Thursday 17 September

Machine Learning (Statistics)

Complex Problem Solving in Large Language Models: A Statistical Control Survey and Diagnostic Framework

Complex problem solving (CPS) with large language models (LLMs) is often framed as a matter of stronger reasoning or longer generation. Yet early-step error amplification, prompt brittleness, and failures to revise incorrect commitments are difficult to explain by missing knowledge or expressive capacity alone. This survey interprets CPS as a sequential estimation-and-decision problem over a latent solution state. A controller maintains a belief about an unobserved solution trajectory, updates it as noisy intermediate evidence arrives, and decides whether to commit, verify, branch, roll back, or abstain to minimize expected loss. Reasoning supplies candidate transitions and interpretations, whereas process control shapes and evaluates those proposals and regulates subsequent transitions and observations. Within this framework, we organize existing methods around five components: explicit state representation, transition structuring, validation and constraint enforcement, search and rollback, and uncertainty management. We also interpret evaluation metrics according to the statistical quantities they estimate. The framework further yields a diagnostic hypothesis: interventions should be most effective when they target the error or uncertainty component implicated by an observed failure. We distinguish systematic, stochastic, and irreducible error together with epistemic and aleatoric uncertainty, and call this alignment problem-control fit and its failure control mismatch. For example, additional sampling may reduce sampling variability while leaving a shared systematic error unchanged. This perspective clarifies what current methods estimate and control, what remains uncontrolled, and why reliable validation, targeted recovery, calibrated uncertainty, and matched-budget evaluation are central open problems.
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All authors Jiazhang Cai, Tao Wang, Ruidong Zhang, Siyuan Li, Terry Ma, Luyang Fang, Haoran Lu, Huimin Cheng, Yingchuan Zhang, Shushan Wu, Rui Xie, Lin Tang, Chao Huang, Rongjie Liu, Ziyu Liu, Meizhi Yu, Yongkai Chen, Yifan Zhou, Zeliang Sun, Chang Liu, Zhen Xiang, Wei Xiao, Zixin Rao, Xinyi Liu, Yutong Hu, Mengrui Zhang, Jing Zhang, Weidi Luo, Jincheng Yu, Zhengliang Liu, Weihang You, Hanqi Jiang, Yi Pan, Junhao Chen, Xinliang Li, Tianming Liu, Wenxuan Zhong, Ping Ma

Machine Learning (Statistics)

Extreme classification: beating chance with one training example from each class

We study a minimal classification problem: Given independent labeled observations $X\sim P$ and $Z\sim Q$ from two unknown distributions $P,Q$, and given an independent target $Y$ drawn with equal probability from $P$ or $Q$, can one classify $Y$ strictly better than chance whenever $P\neq Q$? The one-nearest-neighbor rule succeeds for every pair of multivariate Gaussian distributions with distinct means and a common positive-definite covariance matrix but can perform strictly worse than chance even for smooth densities on the real line. We construct a fixed randomized kernel rule whose expected accuracy is exactly $1/2+\operatorname{MMD}_k^2(P,Q)/4$, and obtain characteristic kernels on countably generated measurable spaces from countable families of measurable binary questions. We also prove that a deterministic order rule on $\mathbb R$ beats chance for every pair of distinct Borel probability measures. A measurable encoding then gives a deterministic distribution-free rule which beats chance on every countably generated measurable space, in particular every separable metric space. Finally, we show that no rule works for every distinct pair of distributions and every unknown unbalanced class prior; under adaptive target-class selection, every rule other than a fair coin is strictly worse than chance for some finitely supported pair.
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Machine Learning (Statistics)

Prediction-Powered Smoothing and Validation for Disaggregated AI Evaluation

Evaluating an AI system requires disaggregated assessment, as performance varies across domains such as benchmark task types or conversation types in deployed agents. Exhaustive testing is expensive, so evaluation rests on a sample of labeled units. We treat the evaluation set as a finite population and seek accurate point and interval estimates of each domain mean. Direct estimators, including prediction-powered inference (PPI), use only a domain's own labels and are imprecise where labels are few. Small area estimation addresses this problem, and we build on it to develop an integrated workflow for estimation and validation. For estimation, we propose prediction-powered smoothing (PP-S), a Bayesian model fit to each domain's prediction-powered estimate, with an extension that borrows strength across a reporting taxonomy (PP-TS). For validation, we derive a new, approximately unbiased design-based cross-validation score for choosing among direct and smoothed estimators. We study a curated benchmark with verifiable grading and deployed agent traffic graded by humans, each with every outcome observed. In both, the proposed estimators improve on the direct estimators in point and interval estimation, with near-nominal coverage. At the same sampling budget, our score selects as well as an independent validation sample does and estimates the selected estimator's error far more accurately.
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Machine Learning (Statistics) · Cross-listed from math.ST

Instance-Optimal Adaptive Location Estimation via Multiscale Mid-Summaries

Location estimation exhibits markedly different finite-sample behavior across noise distributions: regular families typically yield root-\(n\) rates, whereas compactly supported laws may admit faster, boundary-driven rates. We question whether a single estimator, without knowledge of the density's shape, can adapt to the instance-wise optimal estimation rate, as an oracle that knows the underlying location family can. For a known location family with symmetric log-concave noise density \(f\), the optimal location estimation error with sample size \(n\) under failure probability \(\delta\) is known to be Le Cam's two-point rate: \[ \sup\left\{r>0:\mathsf{H}^2\left(f_0, f_{2r}\right)\lesssim \frac{\log(1/\delta)}{n}\right\}. \] When the location family is unknown, we propose a shape-agnostic estimator that attains this oracle benchmark simultaneously over all symmetric unimodal densities with non-decreasing hazard rates, a class strictly broader than symmetric log-concave distributions. We establish that the Hellinger-driven two-point rate can be characterized solely by a multiscale function of dyadic quantile gaps. This new structural connection between Hellinger divergence and quantile geometry motivates a simple estimation procedure that aggregates sample mid-summaries with carefully designed data-dependent weights. The resulting estimator is finite-sample instance-optimal and runs in only \(O(\log(n))\) time on sorted samples.
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Machine Learning (Statistics) · Cross-listed from math.ST

Robust Multi-Task Learning for Principal Component Analysis

Principal component analysis (PCA) is a fundamental tool for learning low-dimensional structure from high-dimensional data. When data are collected from multiple sources, the underlying task distributions may exhibit unknown degrees of similarity, with some tasks potentially arising from arbitrary distributions. We propose new multi-task PCA procedures that exploit similarity structure across tasks to improve eigenspace estimation while remaining robust to outlier tasks. We establish non-asymptotic convergence rates and show that the proposed procedures attain minimax optimal rates in a range of regimes. One of the procedures builds on the matrix-depth notion of Chen, Gao, and Ren (2018) and can achieve the optimal dependence of the estimation error on the proportion of outlier tasks, addressing a key challenge in robust multi-task learning. Extensive simulations and real-data analyses demonstrate the effectiveness of the proposed methods.
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Machine Learning (Statistics) · Cross-listed from cs.LG

Epidemiological Causal Graph Identification: Challenges, Identifiability and Algorithms

Causal discovery from observational data is fundamental to statistics and machine learning, yet determining causal direction without interventions necessitates structural assumptions. Existing identifiability research primarily focuses on continuous variables under additive noise models, often neglecting mixed datasets containing ordinal scales, counts, and continuous measurements. This paper investigates causal discovery in Directed Acyclic Graphs (DAGs) where nodes follow either an ordinal distribution (via an ordered logit model) or a regular one-parameter exponential family distribution. We prove that the edge direction between an ordinal and an exponential family node is distributionally identifiable for generic parameter values. Our findings generalize previous Ordinal-Poisson results to the broader exponential family. Computationally, we introduce a score-based exhaustive search and a masked continuous optimization framework using DAGMA for larger graphs. Numerical results validate the theory, recovering edge orientations within a Markov equivalence class that are unidentifiable under classical structural equation models.
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All authors Sambit Mishra, Yingying Wang, Christine K. Johnson, Urbashi Mitra

Machine Learning (Statistics)

TAP Accuracy Below the Fluctuation Scale and Universal Posterior Geometry in Spherical Linear Models

We study the Bayes-optimal spherical linear model as the ambient dimension and sample size grow proportionally, under a quantitative Marchenko–Pastur spectral-regularity condition on the design. This condition is satisfied by normalized i.i.d. designs with standardized entries of finite fourth moment, but does not require entrywise independence or impose conditions on the singular vectors. Under this condition, we prove a quantitative all-temperature TAP approximation and characterize the posterior geometry. For the natural finite-aspect-ratio TAP functional, the normalized spherical free energy and the TAP optimum differ by $O_P(p^{-1})$. Each is within $O_P(p^{-1/2})$ of its explicit deterministic equivalent, and this fluctuation scale is sharp. Uniformly over all global TAP maximizers, the normalized squared Euclidean distance to the spherical posterior mean is $O_P(p^{-1})$. We also prove that the posterior mass outside a data-dependent band determined by the ridge estimator has sharp exponential order. More precisely, uniformly over sufficiently small band widths $\varepsilon$, the logarithm of this mass is at most $-cp\varepsilon^2+O_P(1)$. For every fixed geometrically admissible width, a spherical-cap construction gives a matching exponential-order lower bound on this mass. For every deterministic sequence of widths $\varepsilon_p\gg p^{-1/2}$, the corresponding bands capture asymptotically all posterior mass.
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Machine Learning (Statistics) · Cross-listed from cs.LG

Parallelism, critical windows, and separations among diffusion language models

A popular selling point of diffusion large language models (dLLMs) is their capacity for parallelism: the ability to generate sequences of text far more efficiently than autoregressive models, which require one forward pass per token. Yet among the many competing paradigms for dLLMs, from masked to uniform to Gaussian diffusion, principled understanding of how these different proposals compare in parallelism remains limited. In this work, we initiate a fine-grained comparison of the capacity for parallelism among these three leading approaches and prove the following: - Uniform and Gaussian diffusion can sample in a number of forward passes which scales with the dual total correlation of the underlying distribution, a measure of intrinsic complexity which can be much smaller than the context length. Previously, it was only known how to achieve this using masked diffusion. - For a certain family of random empirical measures, we show that $\widetilde{\Theta}(\sqrt{d})$ forward passes are necessary and sufficient to sample using uniform or Gaussian diffusion, yet there exist approximate score oracles for which $\widetilde{\Omega}(d)$ forward passes are needed for masked diffusion. This establishes the first provable separation in parallelism between the three prevailing dLLM paradigms. Contrary to popular intuition that masked diffusions are harder to parallelize because they must commit to token values, the latter separation instead comes from the fact that the critical windows in masked diffusion sampling are asymptotically narrower than those in uniform and Gaussian diffusion sampling.
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Machine Learning (Statistics) · Cross-listed from math.PR

Sharp spectral norm concentration of sparse random tensors

We prove a sharp concentration inequality for the spectral norm of sparse random tensors with independent Bernoulli entries. Let $T$ be an order-$k$ tensor of dimension $n\times\cdots\times n$ with independent Bernoulli$(p)$ entries, where $k$ is fixed. For any $c,r>0$, we show that $\|T-\mathbb E T\|\le C_{k,r,c}\sqrt{np}$ with probability at least $1-n^{-r}$ whenever $np\ge c\log n$. We extend this bound to inhomogeneous Bernoulli sampling with deterministic entrywise weights. This removes the logarithmic factor in the work of Zhou and Zhu (2021). The proof follows the Kahn–Szemerédi light–heavy decomposition with a refined estimate on the heavy tuple part. We also obtain a log-free second eigenvalue bound for the random hypergraph model of Friedman and Wigderson (1995).
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Machine Learning (Statistics) · Cross-listed from cs.DB

Resolution limits for process comparison from event data

One hospital runs bloods and imaging at the same time. Another runs them one after the other, in either order, equally often. Knowing which actually happened, and how it is recorded in data, is critical for all operational managers. In process mining, the standard approach is to construct an event log, and attempt to discover concurrent and sequential processes in a data-driven way. We show this standard approach, built on the stochastic language of an event log, reports only the assumptions of its discovery algorithm, because every such log is explained equally well by a model with no concurrency at all. Further, before any data is acquired, we characterise when data can and cannot distinguish concurrent behaviour. Where it cannot, the distinction is recoverable from evidence the stochastic language discards, such as the times at which activities start and end, or object-centric records that fix an order within an execution. The remedy is therefore a choice of what is recorded, rather than a larger sample. This impacts decision making, as planning resource for truly concurrent services is very different from sequential services.
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Machine Learning (Statistics)

Online Supervised Dimension Reduction with Random Features: Diagnostics and Computational Trade-offs

Accurate optimization of a supervised spectral objective need not produce an accurate population subspace or a better predictive representation. We investigate these distinctions for Online Kernel Supervised Principal Component Analysis (OKSPCA), which combines a centered cross-moment in finite random-feature coordinates with an Adam-style orthonormal basis update for an established objective. Fixed-map consistency, concentration and perturbation results describe the estimator and its exact subspace; same-target comparisons then assess the practical iterate separately. Across six predictive benchmarks, performance depends on the declared pipeline: replacing the tracker with the exact empirical target leaves the two regression deficits largely unchanged. Direct classification-rank models capture nearly all terminal objective energy on average, but a saved intermediate state exhibits substantial geometric deviation; a controlled sample-size study further separates empirical accuracy from population recovery. In distinct numerical-service workloads, exact on-request computation is faster in the tested classification settings, whereas Adam saves time relative to the tested full thin-SVD service for some dense wider-regression requests, alongside persistent geometric error. These diagnostics limit explanations based solely on terminal optimization accuracy and distinguish numerical cost from quality, rank coverage and freshness; they establish neither practical-tracker convergence nor predictive or deployment benefits from basis availability.
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Machine Learning (Statistics) · Cross-listed from cs.LG

The Bias of Nonlinear Two-Time-scale Stochastic Approximation under Constant Step-Sizes

Two-timescale stochastic approximation (TTSA) is a fundamental tool for analyzing coupled iterative algorithms in reinforcement learning, optimization, and stochastic control. However, finite-time guarantees for nonlinear two-timescale schemes remain difficult to obtain, especially under constant step-sizes. In this paper, we study nonlinear TTSA with step-sizes $\alpha\gg\beta$. Under standard stability, regularity, and Markovian noise assumptions, we upper bound the mean-squared error and the bias of both iterates around their limiting equilibria. Our bounds scale as $O(\alpha+\beta^2/\alpha^2)$, which we prove to be tight when $\beta\le\alpha^{3/2}$. The analysis separates the contributions of initial conditions, fast-timescale tracking error, Markovian dependence, and timescale coupling, thereby clarifying the origin of the $\beta^2/\alpha^2$ term. Our results reveal qualitative differences from the linear TTSA setting previously studied, showing that nonlinear dynamics introduce additional finite-time effects that are absent in the linear case.
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Machine Learning (Statistics)

Model-based Bootstrap for Offline Policy Evaluation in Tabular Reinforcement Learning

Offline policy evaluation (OPE) is crucial in high-stakes reinforcement learning applications, where new policies must be assessed reliably before deployment. In such settings, point estimates alone are insufficient; principled uncertainty quantification, such as confidence intervals and variance estimates, is essential for safe and risk-aware decision-making. A comprehensive way to unify these tasks is to estimate the sampling distribution of the evaluation error. Existing approaches, however, often suffer from limited robustness, scalability, or finite-sample validity. In this paper, we propose a model-based bootstrap framework for uncertainty quantification of OPE in finite-horizon, time-inhomogeneous Markov decision processes (MDPs). Unlike classical bootstrap methods that rely on resampling complete episodes, the proposed method regenerates trajectories from an estimated MDP and can therefore accommodate a much broader range of offline data formats, including complete trajectories, transition-level observations, and trajectory fragments. This flexibility further improves finite-sample statistical efficiency. We establish bootstrap distributional consistency, asymptotically valid confidence intervals, and consistent variance estimation for the target policy value. Extensive simulations show that the proposed method accurately captures the sampling distribution of the OPE estimator, yielding tighter confidence intervals and more accurate variance estimates in most settings.
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All authors Weiwei Wang, Yuqiang Li, Xianyi Wu, Bingyi Jing

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

Near-Optimal Single-Loop Predictor–Corrector Extragradient Method for Strongly Convex–Strongly Concave Minimax Optimization

We study smooth strongly convex–strongly concave minimax optimization in the deterministic unconstrained setting, without assuming a bilinear or separable structure. Although existing multi-loop methods attain near-optimal condition-number dependence, standard single-loop methods generally exhibit a substantial complexity gap. To close this gap, we propose the Single-Loop Predictor–Corrector Extragradient Method with Damped Momentum (PCE-DM), which combines an extragradient prediction–correction scheme with a novel auxiliary feedback recursion for the weaker-curvature variable. PCE-DM uses fixed parameters and two new full-gradient evaluations per iteration after one initialization query, while requiring no inner solves, accuracy schedules, or staged restarts. We develop a Lyapunov analysis that controls the predictor–corrector mismatch through corrected-gradient increments and establish last-iterate linear convergence. Specifically, PCE-DM computes an $\varepsilon$-accurate relative solution, measured by the squared Euclidean distance to the saddle point, within $\mathcal{O}\!\left(\sqrt{\kappa_x\kappa_y} \log(2\kappa_x\kappa_y/\varepsilon)\right)$ full-gradient queries. This result closes the condition-number complexity gap between standard single-loop methods and near-optimal multi-loop methods, matching the known lower-bound order up to logarithmic factors while retaining fixed, explicit single-loop updates. Numerical experiments on regularized linear regression and AUC maximization demonstrate the computational efficiency of PCE-DM.
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Machine Learning (Statistics) · Cross-listed from cs.IT

Equivalence Between Nested Gibbs Measures and Log-Linear Combinations of Gibbs Measures

In this paper, three operations on Gibbs probability measures are studied. The first operation, often referred to as renormalization, takes one Gibbs probability measure and generates a new Gibbs measure by normalizing a power of its density. This normalization has a twofold effect: it changes the regularization factor and concentrates the support within a subset of the original support. Interestingly, these effects can be independently controlled by different parameters. The second operation consists of a normalized log-linear combination of the densities of Gibbs probability measures. The third operation takes two Gibbs probability measures and changes the reference measure of the latter with the former. Hence, the former is said to be "nested" within the latter, yielding a new Gibbs probability measure. The resulting measures from the second and third operations are also Gibbs probability measures and are shown, respectively, to solve optimization problems involving the expectations of linear combinations of the objective functions of the given measures, subject to a relative entropy regularization. These optimization problems differ exclusively in the coefficients of the linear combinations. This leads to the conclusion that there exists a set of parameters for which nesting one Gibbs probability measure into another has the same effect as log-linearly combining them. These operations have relevant applications in statistical learning. As an example, a one-shot federated learning system in which clients send their locally trained Gibbs algorithms to the server for log-linear combination is shown to achieve the same performance as a Gibbs algorithm trained upon the aggregation of all local training datasets.
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Machine Learning (Statistics) · Cross-listed from cs.GT

Exact Regret Frontiers and Externality Scheduling in Centralized Serial-Dictatorship Bandits

Exploration in centralized serial-dictatorship matching bandits must use complete matchings, so learning one player-arm pair can impose regret on others. We study this externality under a known common priority order and Gaussian rewards with unit variance. We show that the matching-level Graves-Lai constraints reduce to finitely many pairwise exploration quotas and, at top-choice-separated instances, yield a polynomial-size marginal linear program. At these instances, the exact attainable set of expected logarithmic regret coefficients is $G(\theta)\mathcal{X}(\theta)$, where $\mathcal{X}$ is the feasible matching-allocation set and $G$ maps allocations to player regret. The usual upper-closed Graves-Lai region can be strictly larger despite having the same Pareto-minimal boundary. We further show that identical exploration quotas can induce very different regret through their scheduling. Finally, we construct estimate-solve-track policies, uniformly good on the full row-strict class, that attain every fixed positively weighted optimum without assuming optimizer uniqueness. Every Pareto-minimal point is pointwise attainable, possibly through an instance-calibrated target.
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All authors Lishang Xu, Guodong Ma, Pengcheng Weng, Zixuan Xia

2609.19963 · 17 Sep · v3: exposition clarified; a sentence in Section 5.3 that was inaccurate for K > N removed, and the K = N condition stated in the introduction; comparison with Cuvelier et al. made precise; two statements in Appendix B corrected; computational cost stated; experiments rerun with 50 seeds (was 10), KL-UCB baseline added to Figure 2; references updated. Main results unchanged

Machine Learning (Statistics)

Error bounds in Sobolev norms for approximations with norm constrained ReLU neural networks

Recent studies have shown that smooth functions can be well approximated by ReLU neural networks with path norm constraint on the weights. We extend these results from uniform approximation to approximation in Sobolev norm. Specifically, we analyze how well Sobolev functions in $W^{n,p}$ can be approximated by neural networks with width $W$, depth $L$ and path norm bounded by $K$, when the approximation error is measured in the $W^{1,p}$-norm. For shallow networks with depth $L=1$, we derive the approximation error bound $\mathcal{O}(\max\{W^{-(n-1)/d}, K^{-(n-1)/(s-n)}\})$, when the smoothness index satisfies $n<s=(d+3)/2$ and the input is $d$-dimensional. For deep networks, we remove the restriction on the smoothness by showing that the approximation bound $\mathcal{O}(K^{-(n-1)/(d+d/p+1)})$ holds if the width $W$ and depth $L$ are sufficiently large.
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Machine Learning (Statistics) · Cross-listed from cs.AI

Dual-Axis Policy Optimization for LLM Agents: Bayesian Feedback Attribution and Trajectory Mass Normalization

Reinforcement learning for LLM agents involves two distinct optimization di- mensions: how environment feedback is exploited within a trajectory, and how complete trajectories are aggregated across a batch. We formulate these dimen- sions as Intra-Trajectory Feedback Attribution and Inter-Trajectory Objec- tive Aggregation, and introduce BATON (Bayesian Attribution and Trajectory Objective Normalization), a dual-axis policy optimization framework. BATON instantiates the first axis with Bayesian Feedback Attribution, which constructs a feedback-conditioned posterior over sampled actions, and the second with Trajec- tory Mass Normalization (TMN), which assigns equal optimization mass to com- plete trajectories. Experiments with GRPO and GiGPO on ALFWorld, WebShop, and SearchQA show that both axes provide independent gains and that their combi- nation consistently achieves the strongest overall performance across model scales.
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All authors Yingxuan Zhuang, Binhe Yu, Jingxiao Yang, Ruopei Sun, Ziting Li, Cheng Tan, Xuhong Zhang, Jianwei Yin, Jintao Chen

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

Learn Your Own Thoughts: Abstract Token Curriculum

Large Language Models (LLMs) have achieved remarkable reasoning capabilities by utilizing chain-of-thought (CoT) as a scratchpad for intermediate stages of thinking. However, CoT techniques require explicit supervision on thinking tokens, which requires rich, task-specific data. In this work, we propose Abstract Token Curriculum (ATC), a novel curriculum learning framework that elicits effective continuous intermediate representations without direct supervision or manual scratchpad design. ATC gradually increases problem complexity through a sequence of distributions, training the model to develop internal abstract “thoughts” in the continuous representation space. This paper provides both theoretical and experimental evidence for the benefits of ATC and its advantages over previous methods for training continuous thoughts. Theoretically, we show that for learning parity functions with single-layer softmax attention using ATC, attention naturally focuses on the CoT tokens in the context that provide the “easiest path” to predicting the next token. Experimentally, we show ATC's effectiveness on graph reachability and arithmetic learning tasks.
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All authors Khashayar Gatmiry, Avrajit Ghosh, Parsa Mirtaheri, Jason D. Lee, Nika Haghtalab, Emmanuel Abbe, Peter Bartlett

Machine Learning (Statistics) · Cross-listed from quant-ph

Improving Sample Efficiency in Peptide-HLA Binding Prediction with Hybrid Quantum-Classical Neural Networks

Peptide-HLA binding prediction is a critical step in neoantigen identification for personalized cancer immunotherapy and holds significant clinical value. However, the training data available for many HLA alleles are extremely limited, which severely constrains the performance of conventional methods on this task. Parameterized quantum circuits are hypothesized to induce inductive biases beneficial for learning from small datasets, yet their application to biological sequence prediction remains underexplored. To address this, we propose a hybrid quantum-classical neural network (HQNN) specifically designed for peptide-HLA binding prediction. HQNN integrates multi-source biological feature encoding with parallel quantum feature extractors and a quantum-enhanced classifier. On two HLA alleles (A*02:01 and B*07:02), HQNN outperforms a parameter-matched classical CNN baseline across all training sizes, with the performance gap widening as training data decreases. Ablation studies confirm the respective contributions of the quantum feature extraction module and the quantum classifier. In noise-aware simulations, performance degrades only mildly, and such degradation is reasonable and acceptable under realistic quantum hardware noise levels. These results suggest that hybrid quantum-classical architectures can provide practical sample-efficiency gains for immunoinformatics tasks in low-data regimes.
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All authors Chenyan Jia, Cong Guo, Siyue Chen, Pengpeng Ye, Xiaochun Chen

Machine Learning (Statistics) · Cross-listed from cond-mat.mtrl-sci

Portfolio-Based Constrained Multi-Objective Bayesian Optimization for Materials Design

Materials discovery and design campaigns can be formulated as constrained multi-objective Bayesian optimization (CMOBO) problems, within which each experimental decision negotiates between two coupled but competing goals: discovering feasible candidates and refining the underlying Pareto front. Here we recast acquisition-function choice as an adaptive policy-selection problem over a portfolio of conventional and feasibility-focused acquisition functions. This was done using two controllers: UCB-Bandit, a modified UCB multi-armed bandit, and Agentic-Switch, a multi-agent decision system driven by a large language model (LLM). Both were evaluated against fixed-policy baselines in silico across five synthetic benchmark functions and two materials design case studies. The adaptive policies performed competitively in terms of both cumulative feasibility count and feasible hypervolume improvement, while each individual acquisition function performed well for only one metric, suggesting that adaptive policies are better suited for constrained materials science problems.
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All authors Sushant Sinha, Christofer Hardcastle, Robert Robinson, Shakti Prasad Padhy, Brent Vela, Douglas Allaire, Raymundo Arroyave

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

Compressed Active Subspaces for Scalable Bayesian Inference

Active subspace methods provide a framework for quantifying predictive uncertainty in high-dimensional models by identifying and performing inference along parameter directions that have the greatest influence on the model output. However, the construction of active subspaces requires storing many full-dimensional model gradients, which becomes prohibitive as model size increases. We address this limitation by proposing Compressed Active Subspaces (CAS), a scalable approach that first maps the model parameters to a compressed space using a structured isometric embedding and then constructs the active subspace within this reduced parameterization. Our approach substantially reduces the memory required for active subspace construction and enables Bayesian inference for large models where standard active subspace methods become impractical. We demonstrate the scalability of CAS on neural networks of increasing size while maintaining predictive performance and robust uncertainty estimates.
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All authors Thomas Flynn, Sanket Jantre, Byung-Jun Yoon, Kibaek Kim

Machine Learning (Statistics)

Next-token functional estimation

Suppose we observe the first $n$ points of a sequence of random variables having length $n+1$, and wish to estimate a functional of the unobserved final point and the empirical measure of the $n$ observed training points. Such next-token functionals include the probability that the next token is novel (also known as the surprise probability), the tail probability of the minimum distance between the next token and training points, and the test error of a classifier trained on the observed points. All of these quantities are classically estimated by the leave-one-out method, which is inconsistent under temporal dependence. We propose a leave-a-window-out estimator, which deletes a window of length $\tau$ after each index before forming the empirical measure and reduces to leave-one-out at $\tau = 1$. Under natural assumptions, we show that the error of our estimator decays at a parametric rate for any stationary $\beta$-mixing process that also admits a Marton coupling. Our results thus cover several natural functionals on a large class of stochastic processes. We complement these upper bounds with a sharp minimax lower bound for estimating the surprise probability on mixing Markov chains. Simulations on Markov chains, moving-average processes, and autoregressive processes show that our estimator succeeds in many scenarios where leave-one-out and add-constant baselines fail.
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Wednesday 16 September

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

Does Joint-Embedding Predictive Architecture Pretraining Help Time Series Forecasting?

Joint-embedding predictive architectures (JEPA) have emerged as a promising self-supervised pretraining paradigm for time series, learning representations by predicting target embeddings in latent space rather than reconstructing raw signals. Yet evidence on their benefits remains mixed, and most studies test only a single backbone or a narrow set of architectures, leaving unclear whether JEPA pretraining is a reliable improvement or one that depends heavily on the downstream model. We address this gap through a large scale evaluation of one JEPA instantiation across nine backbones and eleven benchmarks spanning temporal and spatio-temporal forecasting, the most extensive cross architecture assessment of JEPA for time series to date. We find that the benefit of this instantiation varies sharply across backbones, producing consistent gains for some architectures and consistent degradation for others, even on the same dataset. This pattern holds across both task families, indicating the variability is a general property of this instantiation rather than a dataset specific artifact worth accounting for when choosing a backbone in practice.
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All authors Yutong Feng, Bowen Liao, See Kiong Ng, Yuxuan Liang

Machine Learning (Statistics) · Cross-listed from eess.SY

Learning and Control Beyond Linearity: Towards a Non-asymptotic Theory for Bilinear Systems

This tutorial provides a unified view of the emerging area of bilinear learning and control. Using linear systems as a benchmark, it explains what fundamentally changes in the bilinear settings, how recent theory addresses finite-sample learning and control, and how these ideas connect to broader themes in nonlinear control, representation learning, and data-driven decision making. For learning, we emphasize tools that are particularly useful in the bilinear settings, such as one-sided Bernstein's inequality for dependent and heavy-tailed covariates, blocking arguments, and martingale concentration for input-dependent noise. We then apply these tools to obtain finite-sample learning guarantees for fully observed bilinear systems, partially observed bilinear systems, and linear systems with bilinear observations. For control, we discuss quadratic control from bilinear observations, where the classical separation principle fails, and review tractable approaches based on belief-space receding horizon control. We also cover stabilization of bilinear dynamics under state feedback using semi-definite programming, LMI relaxations, sum-of-squares methods, and Koopman-based lifting. We conclude by discussing connections to reinforcement learning and machine learning, and some open problems in combined learning and control of bilinear systems.
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All authors Yahya Sattar, Yassir Jedra, Robin Strässer, Frank Allgöwer, Maryam Fazel, Sarah Dean

Machine Learning (Statistics)

Null importance: Disentangling relevance for interpretable machine learning

Feature importance is central to interpretable machine learning, but the term "importance" encompasses several fundamentally different notions of relevance. We develop a unified perspective based on null importance: a population-level characterization of when a feature is irrelevant under a specified notion of relevance. We consider standard notions of null importance arising from marginal and conditional statistical relevance, predictive risk, functional invariance, and causal effects, and show how these notions answer different scientific questions. We illustrate the framework in two applications in which the distinction is particularly consequential: algorithmic fairness, where common fairness criteria correspond to different notions of null importance, and genomic perturbation modeling, where different notions of relevance lead to different conclusions about what a prediction model has learned. The framework connects three aspects of feature analysis: the scientific question defining relevance, the data and model assumptions that shape how different null notions relate, and the methods used to assess importance. We establish sufficient conditions under which null notions coincide and give counterexamples showing how they diverge when those conditions fail. We then characterize which nulls different method families target and when their zero-importance statistics identify those targets. Finally, simulations spanning feature dependence, redundancy, nonlinearity, hidden features and other standard phenomena, along with case studies on image and multiomics data, provide empirical evidence for these theoretical distinctions and their practical consequences. Taken together, these results provide a common statistical language for relating scientific questions, data-generating assumptions, and algorithms, and clarify the conclusions that feature-importance analyses can support.
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Machine Learning (Statistics) · Cross-listed from cs.LG

Sharpness-Aware Minimization (SAM) Improves Classification Accuracy of Bacterial Raman Spectral Data Enabling Portable Diagnostics

Antimicrobial resistance is expected to claim 10 million lives per year by 2050, and resource-limited regions are most affected. Raman spectroscopy is a novel pathogen diagnostic approach promising rapid and portable antibiotic resistance testing within a few hours, compared to days when using gold standard methods. However, current algorithms for Raman spectra analysis 1) are unable to generalize well on limited datasets across diverse patient populations and 2) require increased complexity due to the necessity of non-trivial pre-processing steps, such as feature extraction, which are essential to mitigate the low-quality nature of Raman spectral data. In this work, we address these limitations using Sharpness-Aware Minimization (SAM) to enhance model generalization across a diverse array of hyperparameters in clinical bacterial isolate classification tasks. We demonstrate that SAM achieves accuracy improvements of up to 10.5% on a single split, and an increase in average accuracy of 2.7% across all splits in spectral classification tasks over the traditional optimizer, Adam. These results display the capability of SAM to advance the clinical application of AI-powered Raman spectroscopy tools.
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All authors Kaitlin Zareno, Jarett Dewbury, Siamak K. Sorooshyari, Hossein Mobahi, Loza F. Tadesse

Machine Learning (Statistics) · Cross-listed from econ.EM

Stable Policy Learning

In evidence-based policymaking, typically one experimental sample is observed, then a learned policy recommendation is implemented at scale. Policies learned from the experimental data can perform well in expected welfare, yet random sampling in the experiment can produce recommendations with poor welfare outcomes. In this paper, we ask: how should policy learning algorithms balance expected welfare against sampling risk? Our main contribution is to show that algorithmic stability plays a central role in characterizing and navigating the tradeoff. Intuitively, if a policy learning algorithm's recommendation remains stable when one experimental unit is replaced, then that algorithm has limited sampling risk. We propose a method for policy learning called policy-vote bagging, which learns treatment decisions on many subsamples then averages their votes into treatment probabilities. Relative to using one subsample, averaging across subsamples preserves expected welfare and improves expected utility for a risk-averse researcher. We derive sharp bounds linking estimation accuracy, subsample size, and welfare variation, including an exact guarantee under CARA utility.
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Machine Learning (Statistics)

Learning Submanifolds for Subsequent Inference on Random Dot Product Graphs, Part 1: Theory

We propose a framework for restricted inference on random dot product graphs whose latent positions lie on an unknown low-dimensional support manifold. For general decision problems, we propose semisupervised decision rules that use auxiliary data to learn the support manifold. Specifically, our rules use the Isomap manifold learning procedure to construct a low-dimensional Euclidean representation of the observed graph, in which space an isometrically invariant function maps configurations of points to actions. We study the behavior of the proposed rules as the quantity of auxiliary data sampled from the unknown support manifold increases. We show that, as the auxiliary sample size increases, the risk of the semisupervised rule converges to the risk of an oracle rule that relies on the maximal amount of low-dimensional Euclidean structure that can be extracted from the support manifold. Examples, applications, and simulation studies are deferred to a sequel.
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Machine Learning (Statistics) · Cross-listed from stat.ME

When a High Score Is an Illusion: Certifying Genuine versus Repackaged Forecasting Skill

Ranks depend on the observations used for comparison. Reusing those observations can add association between forecast and outcome rank contrasts even when the evaluated forecast and outcome stay fixed. We characterize assignments that preserve association between specified population-rank contrasts, including forecast rank minus baseline rank compared with outcome rank minus baseline rank. Conditional on independent training, whole trajectories are sampled independently from a common law, with unrestricted dependence within each trajectory. The expected score separates into its target and an explicit interaction between map pairs. When reassigning references, we keep the learned maps, reference law and coefficient row sums fixed. Zero weighted reference overlap for every map pair is necessary and sufficient for preservation uniformly over permitted maps and laws. An unbiased three-trajectory kernel estimates the interaction; independent evaluation and validation provide finite-sample lower bounds. Complete U-statistics estimate the same target directly when all draws can be recombined. Sharp shared-baseline ranges, including ties, tighten both constructions. In a Beijing air-quality archive, interaction accounts for 91.4% to 94.5% of seven learned forecasts' expected shared scores under the empirical archive law. Separate results address category-fitting error and temporal feedback. In a matched category-control null experiment, distinct references reduce rejections from 402 to 41 out of 1,000 panels.
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