Machine Learning (Statistics)
Complex Problem Solving in Large Language Models: A Statistical Control Survey and Diagnostic Framework
Jiazhang Cai, Tao Wang, Ruidong Zhang et al. (+35 more)
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
Kevin Bleakley and Aaditya Ramdas
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
Sho Kawano, Zehang Richard Li and Paul A. Parker
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
Qiaosen Wang and Chao Gao
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
Dali Liu and Haolei Weng
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
Sambit Mishra, Yingying Wang, Christine K. Johnson et al. (+1 more)
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
Jingbo Liu and Zhiyuan Yu
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
Sitan Chen and Liye Wang
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
Zhixin Zhou and Yizhe Zhu
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
Antony R. Lee, Peter Tiňo and Iain B. Styles
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
Zhenlin Yao and Wei Xiong
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
Djamel Rassem Lamouri, Dorian Baudry and Nicolas Gast
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
Weiwei Wang, Yuqiang Li, Xianyi Wu et al. (+1 more)
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
Minhao Zhang and Zi Xu
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
Yaiza Bermudez, Samir M. Perlaza and Iñaki Esnaola
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
Lishang Xu, Guodong Ma, Pengcheng Weng et al. (+1 more)
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
Machine Learning (Statistics)
Error bounds in Sobolev norms for approximations with norm constrained ReLU neural networks
Xianjun Li and Yunfei Yang
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
Yingxuan Zhuang, Binhe Yu, Jingxiao Yang et al. (+6 more)
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
Khashayar Gatmiry, Avrajit Ghosh, Parsa Mirtaheri et al. (+4 more)
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
Chenyan Jia, Cong Guo, Siyue Chen et al. (+2 more)
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
Sushant Sinha, Christofer Hardcastle, Robert Robinson et al. (+4 more)
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
Thomas Flynn, Sanket Jantre, Byung-Jun Yoon et al. (+1 more)
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
Milind Nakul, Vidya Muthukumar and Ashwin Pananjady
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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