Test-time scaling seeks to improve the reasoning performance of large language models (LLMs) by adding computational resources. A prevalent approach within the field is sampling-based test-time scaling methods, which enhance reasoning by generating multiple reasoning paths for a given input during inference. However, despite its practical success, the theoretical foundations remain underexplored. In this paper, we provide the first theoretical framework for analyzing sampling-based test-time scaling methods, grounded in the perspective of confidence estimation. Based on the framework, we analyze two dominant paradigms: self-consistency and perplexity, and reveal key limitations: self-consistency suffers from high estimation error while perplexity exhibits substantial modeling error and possible degradation of the estimation error convergence.

Multi-source transfer learning provides an effective solution to data scarcity in realworld supervised learning scenarios by leveraging multiple source tasks. In this field, existing works typically use all available samples from sources in training, which constrains their training efficiency and may lead to suboptimal results. To address this, we propose a theoretical framework that answers the question: what is the optimal quantity of source samples needed from each source task to jointly train the target model? Specifically, we introduce a generalization error measure based on K-L divergence, and minimize it based on high-dimensional statistical analysis to determine the optimal transfer quantity for each source task. Additionally, we develop an architecture-agnostic and data-efficient algorithm OTQMS to implement our theoretical results for target model training in multisource transfer learning. Experimental studies on diverse architectures and two real-world benchmark datasets show that our proposed algorithm significantly outperforms state-of-the-art approaches in both accuracy and data efficiency. The code is available at https://github.com/zqy0126/OTQMS.

We study the problem of aligning a generative model's response with a user's preferences. Recent works have proposed several different formulations for personalized alignment; however, they either require a large amount of user preference queries or require that the preference be explicitly specified as a text input. In this paper, we propose a novel inference-time personalized alignment method, UserAlign, that elicits the user's preferences with a few queries as pairwise response comparisons. In particular, UserAlign builds on the theoretical framework of best-arm identification in logistic bandits and selects a personalized response from a fixed pool of the model's generated responses. The key idea is to consider the user's feedback consistent and noise-free, and incorporate it into the theoretical framework to identify the best response quickly. Experimental results across several tasks, involving personalized text and image generation, showcase the effectiveness of UserAlign in achieving personalized alignment.

Snapshot compressive imaging (SCI) recovers high-dimensional (3D) data cubes from a single 2D measurement, enabling diverse applications like video and hyperspectral imaging to go beyond standard techniques in terms of acquisition speed and efficiency. In this paper, we focus on SCI recovery algorithms that employ untrained neural networks (UNNs), such as deep image prior (DIP), to model source structure. Such UNN-based methods are appealing as they have the potential of avoiding the computationally intensive retraining required for different source models and different measurement scenarios. We first develop a theoretical framework for characterizing the performance of such UNN-based methods. The theoretical framework, on the one hand, enables us to optimize the parameters of data-modulating masks, and on the other hand, provides a fundamental connection between the number of data frames that can be recovered from a single measurement to the parameters of the untrained NN. We also employ the recently proposed bagged-deep-image-prior (bagged-DIP) idea to develop SCI Bagged Deep Video Prior (SCI-BDVP) algorithms that address the common challenges faced by standard UNN solutions. Our experimental results show that in video SCI our proposed solution achieves state-of-the-art among UNN methods, and in the case of noisy measurements, it even outperforms supervised solutions.

Generalization to out-of-distribution (OOD) data is one of the central problems in modern machine learning. Recently, there is a surge of attempts to propose algorithms that mainly build upon the idea of extracting invariant features. Although intuitively reasonable, theoretical understanding of what kind of invariance can guarantee OOD generalization is still limited, and generalization to arbitrary out-of-distribution is clearly impossible. In this work, we take the first step towards rigorous and quantitative definitions of 1) what is OOD; and 2) what does it mean by saying an OOD problem is learnable. We also introduce a new concept of expansion function, which characterizes to what extent the variance is amplified in the test domains over the training domains, and therefore give a quantitative meaning of invariant features.

The success of deep learning, a brain-inspired form of AI, has sparked interest in understanding how the brain could similarly learn across multiple layers of neurons. However, the majority of biologically-plausible learning algorithms have not yet reached the performance of backpropagation (BP), nor are they built on strong theoretical foundations. Here, we analyze target propagation (TP), a popular but not yet fully understood alternative to BP, from the standpoint of mathematical optimization. Our theory shows that TP is closely related to Gauss-Newton optimization and thus substantially differs from BP. Furthermore, our analysis reveals a fundamental limitation of difference target propagation (DTP), a well-known variant of TP, in the realistic scenario of non-invertible neural networks. We provide a first solution to this problem through a novel reconstruction loss that improves feedback weight training, while simultaneously introducing architectural flexibility by allowing for direct feedback connections from the output to each hidden layer. Our theory is corroborated by experimental results that show significant improvements in performance and in the alignment of forward weight updates with loss gradients, compared to DTP.

Graph Neural Networks (GNNs) have demonstrated remarkable performance across a spectrum of graph-related tasks, however concerns persist regarding their vulnerability to adversarial perturbations. While prevailing defense strategies focus primarily on pre-processing techniques and adaptive message-passing schemes, this study delves into an under-explored dimension: the impact of weight initialization and associated hyper-parameters, such as training epochs, on a model's robustness.We introduce a theoretical framework bridging the connection between initialization strategies and a network's resilience to adversarial perturbations. Our analysis reveals a direct relationship between initial weights, number of training epochs and the model's vulnerability, offering new insights into adversarial robustness beyond conventional defense mechanisms. While our primary focus is on GNNs, we extend our theoretical framework, providing a general upper-bound applicable to Deep Neural Networks.Extensive experiments, spanning diverse models and real-world datasets subjected to various adversarial attacks, validate our findings. We illustrate that selecting appropriate initialization not only ensures performance on clean datasets but also enhances model robustness against adversarial perturbations, with observed gaps of up to 50\% compared to alternative initialization approaches.

We initiate a formal study of reproducibility in optimization. We define a quantitative measure of reproducibility of optimization procedures in the face of noisy or error-prone operations such as inexact or stochastic gradient computations or inexact initialization. We then analyze several convex optimization settings of interest such as smooth, non-smooth, and strongly-convex objective functions and establish tight bounds on the limits of reproducibility in each setting. Our analysis reveals a fundamental trade-off between computation and reproducibility: more computation is necessary (and sufficient) for better reproducibility.

Theoretical analyses for graph learning methods often assume a complete observation of the input graph. Such an assumption might not be useful for handling any-size graphs due to the scalability issues in practice. In this work, we develop a theoretical framework for graph classification problems in the partial observation setting (i.e., subgraph samplings). Equipped with insights from graph limit theory, we propose a new graph classification model that works on a randomly sampled subgraph and a novel topology to characterize the representability of the model. Our theoretical framework contributes a theoretical validation of mini-batch learning on graphs and leads to new learning-theoretic results on generalization bounds as well as size-generalizability without assumptions on the input.

Optimistic exploration is central to improving sample efficiency in reinforcement learning with human feedback, yet existing exploratory bonus methods to incentivize exploration often fail to realize optimism. We provide a theoretical analysis showing that current formulations, under KL or $α$-divergence regularization, unintentionally bias exploration toward high-probability regions of the reference model, thereby reinforcing conservative behavior instead of promoting discovery of uncertain regions. To address this pitfall, we introduce the General Exploratory Bonus (GEB), a novel theoretical framework that provably satisfies the optimism principle. GEB counteracts divergence-induced bias via reference-dependent reward regulation and unifies prior heuristic bonuses as special cases, while extending naturally across the full $α$-divergence family. Empirically, GEB consistently outperforms baselines on alignment tasks across multiple divergence settings and large language model backbones. These results demonstrate that GEB offers both a principled and practical solution for optimistic exploration in RLHF.