Kernel Method

Algorithmic decisions about individuals require predictions that are not only accurate but also fair with respect to sensitive attributes such as gender and race. Causal notions of fairness align with legal requirements, yet many methods assume access to detailed knowledge of the underlying causal graph, which is a demanding assumption in practice. We propose a learning framework that achieves interventional fairness by leveraging a causal graph over \textit{clusters of variables}, which is substantially easier to estimate than a variable-level graph. With possible \textit{adjustment cluster sets} identified from such a cluster causal graph, our framework trains a prediction model by reducing the worst-case discrepancy between interventional distributions across these sets. To this end, we develop a computationally efficient barycenter kernel maximum mean discrepancy (MMD) that scales favorably with the number of sensitive attribute values. Extensive experiments show that our framework strikes a better balance between fairness and accuracy than existing approaches, highlighting its effectiveness under limited causal graph knowledge.

We develop a kernel method for generative modeling within the stochastic interpolant framework, replacing neural network training with linear systems. The drift of the generative SDE is $\hat b_t(x) = \nablaφ(x)^\topη_t$, where $η_t \in \mathbb{R}^P$ solves a $P\times P$ system computable from data, with $P$ independent of the data dimension $d$. Since estimates are inexact, the diffusion coefficient $D_t$ affects sample quality; the optimal $D_t^*$ from Girsanov diverges at $t=0$, but this poses no difficulty and we develop an integrator that handles it seamlessly. The framework accommodates diverse feature maps: scattering transforms, pretrained generative models, etc, enabling generation and model combination without neural network training. We demonstrate the approach on financial time series, turbulence, and image generation.

We study optimal learning rate (LR) schedules under the functional scaling law (FSL) framework (Li et al., 2025), which decomposes training dynamics into signal learning and noise forgetting. In power-law kernel regression, these two components are governed by a source exponent $s>0$ and a capacity exponent $q>1$, respectively, with smaller $s$ corresponding to harder tasks. For a fixed training horizon $N$, we characterize the schedules that minimize the final-step loss under a stability constraint and reveal a sharp phase transition. In the easy-task regime $s>1-1/q$, the optimal schedule follows power decay from the beginning of training; in the hard-task regime $s<1-1/q$, it becomes warmup-stable-decay (WSD)-like (Hu et al., 2024), staying at the largest admissible LR for most of training before a final decay. In both regimes, the decay exponent is $2q-1$: task difficulty determines when to decay, while model capacity determines how to decay. Beyond the exact optimum, we study fractional schedules, whose shape is defined over relative training progress. We show that precise tuning of the decay shape is often unnecessary: a broad class of profiles attains the optimal convergence rate, while overly slow terminal decay leads to schedule-induced capacity saturation. Finally, for one-pass SGD in kernel regression, FSL-motivated power-decay schedules achieve optimal last-iterate rates. Experiments support the theoretical predictions and the task-dependent transition between early and delayed decay.

We study grokking, the onset of generalization long after overfitting, in a classical ridge regression setting. We prove end-to-end grokking results for learning over-parameterized linear regression models using gradient descent with weight decay. Specifically, we prove that the following stages occur: (i) the model overfits the training data early during training; (ii) poor generalization persists long after overfitting has manifested; and (iii) the generalization error eventually becomes arbitrarily small. Moreover, we show, both theoretically and empirically, that grokking can be amplified or eliminated in a principled manner through proper hyperparameter tuning. To the best of our knowledge, these are the first rigorous quantitative bounds on the generalization delay (which we refer to as the "grokking time") in terms of training hyperparameters. Lastly, going beyond the linear setting, we empirically demonstrate that our quantitative bounds also capture the behavior of grokking on non-linear neural networks. Our results suggest that grokking is not an inherent failure mode of deep learning, but rather a consequence of specific training conditions, and thus does not require fundamental changes to the model architecture or learning algorithm to avoid.

We address the problem of classifying trajectories or sequences generated by nonlinear dynamical systems, where each class corresponds to a distinct dynamical system. We propose Dynafit, a kernel-based method that learns a distance metric between training data and the underlying dynamics. New observations are assigned to the class whose dynamics best fit the observations according to the learned metric.The learning algorithm approximates the Koopman operator, which globally linearizes the dynamics in a (potentially infinite-dimensional) feature space associated with a kernel function. The distance metric is computed in the feature space independently of its dimensionality by exploiting the kernel trick commonly used in machine learning. The kernel function can be tailored to incorporate prior knowledge of the dynamics when available. We consider a classical test example, the logistic map as a discrete dynamical system, and derive analytically the kernel function from the polynomial Koopman basis that exactly linearizes the dynamics. Dynafit is applicable to a wide range of classification tasks involving nonlinear dynamical systems and sensors. We illustrate its effectiveness through three examples: chaos detection in the logistic map, recognition of handwritten dynamical patterns, and classification of visual dynamic textures.

High-performance Host processors can integrate Processing-In-Memory (PIM) devices, which can accelerate memory-intensive kernels of Machine Learning (ML) models, including Large Language Models (LLMs), by leveraging the large memory bandwidth available at PIM cores. However, Host processor needs consecutive elements distributed across DRAM banks, while PIM cores need consecutive elements within their local banks. This necessitates data rearrangements in ML kernel execution that pose significant performance and programmability challenges, further exacerbated by the need to support diverse PIM devices. Current compilation approaches lack systematic optimization for diverse ML kernels and multiple PIM devices, and may largely ignore data rearrangement costs during the compute code optimization step. We show that data rearrangements and compute code optimization are interdependent, and need to be jointly optimized during the tuning process. Therefore, we design DCC, the first data-centric ML compiler for PIM systems that jointly co-optimizes data rearrangements and compute code in a unified tuning process. DCC integrates a multi-layer PIM abstraction to support multiple PIM backends. DCC enables effective co-optimization of data partitioning strategies with compute loop partitioning schemes. DCC applies PIM-specific code optimizations, and leverages a fast and accurate performance prediction model to select the bestperforming code schedule for a given kernel on a target PIM architecture. Our evaluations in various individual ML kernels show that DCC achieves up to 7.68x speedup (2.21x average) on HBM-PIM, and up to 13.17x speedup (3.92x average) on AttAcc PIM, over GPU-only execution. In end-to-end LLM inference, DCC on AttAcc accelerates GPT-3 and LLaMA-2 by 4.52x average (up to 7.71x in LLaMA-2) over GPU. DCC is open-sourced at https://github.com/SPIN-Research-Group/DCC.

Approximate Nearest Neighbor (ANN) search and Approximate Kernel Density Estimation (A-KDE) are fundamental problems at the core of modern machine learning, with broad applications in data analysis, information systems, and large-scale decision making. In massive and dynamic data streams, a central challenge is to design compact sketches that preserve essential structural properties of the data while enabling efficient queries. In this work, we develop new sketching algorithms that achieve sublinear space and query time guarantees for both ANN and A-KDE for a dynamic stream of data. For ANN in the streaming model, under natural assumptions, we design a sublinear sketch that requires only $\mathcal{O}(n^{(1-η)(1+ρ)})$ memory by storing only a sublinear ($n^{-η}$) fraction of the total inputs, where $ρ$ is a parameter of the LSH family, and $0<η<1$. Our method supports sublinear query time, batch queries, and extends to the more general Turnstile model. While earlier works have focused on Exact NN, this is the first result on ANN that achieves near-optimal trade-offs between memory size and approximation error. Next, for A-KDE in the Sliding-Window model, we propose a sketch of size $\mathcal{O}\left(LW \cdot \frac{1}{\sqrt{1+ε} - 1} \log^2 N\right)$, where $L$ is the number of sketch rows, $W$ is the LSH range, $N$ is the window size, and $ε$ is the approximation error. This, to the best of our knowledge, is the first theoretical sublinear sketch guarantee for A-KDE in the Sliding-Window model. We complement our theoretical results with experiments on various real-world datasets, which show that the proposed sketches are lightweight and achieve consistently low error in practice.

Regression with non-Euclidean responses---e.g., probability distributions, networks, symmetric positive-definite matrices, and compositions---has become increasingly important in modern applications. In this paper, we propose deep Fréchet neural networks (DFNNs), an end-to-end deep learning framework for predicting non-Euclidean responses---which are considered as random objects in a metric space---from Euclidean predictors. Our method utilizes the representation-learning power of deep neural networks (DNNs) to the task of approximating conditional Fréchet means of the response given the predictors, the metric-space analogue of conditional expectations, by minimizing a Fréchet risk. The framework is highly flexible, accommodating diverse metrics and high-dimensional predictors. We establish a universal approximation theorem for DFNNs, advancing the state-of-the-art of neural network approximation theory to general metric-space-valued responses, without making model assumptions or relying on local smoothing. We further establish rigorous generalization guarantees for DFNNs and derive corresponding risk bounds, providing, to the best of our knowledge, the first such theoretical results for deep learning regression with metric-space-valued responses. Empirical studies on synthetic distributional and network-valued responses, as well as real-world applications to predicting compositional responses in an Aitchison simplex and spherical responses, demonstrate that DFNNs consistently outperform all existing methods.

We propose refined GRFs (GRFs++), a new class of Graph Random Features (GRFs) for efficient and accurate computations involving kernels defined on the nodes of a graph. GRFs++ resolve some of the long-standing limitations of regular GRFs, including difficulty modeling relationships between more distant nodes. They reduce dependence on sampling long graph random walks via a novel walk-stitching technique, concatenating several shorter walks without breaking unbiasedness. By applying these techniques, GRFs++ inherit the approximation quality provided by longer walks but with greater efficiency, trading sequential, inefficient sampling of a long walk for parallel computation of short walks and matrix-matrix multiplication. Furthermore, GRFs++ extend the simplistic GRFs walk termination mechanism (Bernoulli schemes with fixed halting probabilities) to a broader class of strategies, applying general distributions on the walks' lengths. This improves the approximation accuracy of graph kernels, without incurring extra computational cost. We provide empirical evaluations to showcase all our claims and complement our results with theoretical analysis.

Deep neural networks excel in high-dimensional problems, outperforming models such as kernel methods, which suffer from the curse of dimensionality. However, the theoretical foundations of this success remain poorly understood. We follow the idea that the compositional structure of the learning task is the key factor determining when deep networks outperform other approaches. Taking a step towards formalizing this idea, we consider a simple compositional model, namely the multi-index model (MIM). In this context, we introduce and study hyper-kernel ridge regression (HKRR), an approach blending neural networks and kernel methods. Our main contribution is a sample complexity result demonstrating that HKRR can adaptively learn MIM, overcoming the curse of dimensionality. Further, we exploit the kernel nature of the estimator to develop ad hoc optimization approaches. Indeed, we contrast alternating minimization and alternating gradient methods both theoretically and numerically. These numerical results complement and reinforce our theoretical findings.

Hamiltonian dynamics describe a wide range of physical systems. As such, data-driven simulations of Hamiltonian systems are important for many scientific and engineering problems. In this work, we propose kernel-based methods for identifying and forecasting Hamiltonian systems directly from trajectory data. We present two approaches: a 2-step method that reconstructs trajectories before learning the Hamiltonian, and a 1-step method that jointly infers both. Across several benchmark systems, including mass-spring dynamics, a nonlinear pendulum, and the Henon-Heiles system, we demonstrate that our framework achieves accurate, data-efficient predictions and outperforms 2-step kernel-based baselines, particularly in scarce-data regimes, while preserving the Hamiltonian structure. Moreover, we prove a priori error estimates, ensuring reliability of the learned models. We also provide a more general, problem-agnostic numerical framework that goes beyond Hamiltonian systems and can be used for data-driven learning of arbitrary dynamical systems.

We study a compositional variant of kernel ridge regression in which the predictor is applied to a coordinate-wise reweighting of the inputs. Formulated as a variational problem, this model provides a tractable setting for studying feature learning in compositional architectures. From the perspective of variable selection, we show how relevant variables are recovered while noise variables are eliminated. We prove that both global minimizers and stationary points discard noise coordinates when the noise variables are Gaussian distributed. A central finding is that $\ell_1$-type kernels, such as the Laplace kernel, succeed in recovering features contributing to nonlinear effects at stationary points, whereas Gaussian kernels recover only linear ones.

Ecological Momentary Assessment (EMA) studies enable the collection of high-frequency self-reports of suicidal thoughts and behaviors (STBs) via smartphones. Latent stochastic differential equations (SDEs) are a promising model class for EMA data, as it is irregularly sampled, noisy, and partially observed. But SDE-based models suffer from two key limitations. (a) These models often violate domain constraints, undermining scientific validity and clinical trust of the model. (b) Training is numerically unstable without ad hoc fixes (e.g. oversimplified dynamics) that are ill-suited for high-stakes applications. Here, we develop a novel class of expressive SDEs whose solutions are provably confined to a prescribed compact polyhedral state space, matching the domains of EMA data. In this work, (1) we show why chain-rule based constructions of SDEs on compact domains fail, theoretically and empirically; (2) we derive constraints on drift and diffusion for general and stationary SDEs so their solutions remain in the desired state space; and (3), we introduce a parameterization that maps arbitrary (neural or expert-given) dynamics into constraint-satisfying SDEs. On several real EMA datasets, including a large suicide-risk study, our parameterization improves forecasts and optimization dynamics over standard latent neural SDE baselines. These contributions pave the way for principled, trustworthy continuous-time models of suicide risk and other clinical time series and extend applications of SDE-based methods (e.g. diffusion models) to domains with hard state constraints.

Clustering algorithms often assume all features contribute equally to the data structure, an assumption that usually fails in high-dimensional or noisy settings. Feature weighting methods can address this, but most require additional parameter tuning. We propose SHARK (Shapley Reweighted $k$-means), a feature-weighted clustering algorithm motivated by the use of Shapley values from cooperative game theory to quantify feature relevance, which requires no additional parameters beyond those in $k$-means. We prove that the $k$-means objective can be decomposed into a sum of per-feature Shapley values, providing an axiomatic foundation for unsupervised feature relevance and reducing Shapley computation from exponential to polynomial time. SHARK iteratively re-weights features by the inverse of their Shapley contribution, emphasising informative dimensions and down-weighting irrelevant ones, and is equivalent to replacing the arithmetic mean of feature dispersions with their harmonic mean. Experiments on synthetic and real-world data sets show that SHARK consistently matches or outperforms existing methods, achieving superior robustness and accuracy, particularly in scenarios where noise may be present. Software: https://github.com/rickfawley/SHARK.

This paper introduces a framework for uncertainty quantification in regression models defined on metric spaces. Using a proposed notion of homoscedasticity, we define a conformal prediction algorithm that provides finite-sample marginal coverage guarantees and fast convergence rates to the oracle prediction region. For heteroscedastic settings, we introduce a kNN procedure that yields locally adaptive prediction radii in general metric spaces. Although this procedure does not provide the same finite-sample guarantees as the conformal algorithm, it is designed to improve local coverage calibration without imposing smoothing assumptions. Both procedures are compatible with a broad range of regression algorithms and scale to large datasets, allowing practitioners to use their preferred models and incorporate domain-specific knowledge. Building on the heteroscedastic $k$NN approach, we also develop a flexible sequential extension for metric-space-valued time series based on nearest-neighbor expert aggregation. We establish the consistency of the proposed estimators under minimal conditions. Finally, we illustrate the practical utility of our framework in personalized medicine applications involving random objects such as probability distributions and graph Laplacians.

The z-transform of a sequence is a classical tool used within signal processing, control theory, computer science, and electrical engineering. It allows for studying sequences from their generating functions, with many operations that can be equivalently defined on the original sequence and its $z$-transform. In particular, the z-transform method focuses on asymptotic behaviors and allows the use of Taylor expansions. We present a sequence of results of increasing significance and difficulty for linear models and optimization algorithms, demonstrating the effectiveness and versatility of the z-transform method in deriving new asymptotic results. Starting from the simplest gradient descent iterations in an infinite-dimensional Hilbert space, we show how the spectral dimension characterizes the convergence behavior. We then extend the analysis to Nesterov acceleration, averaging techniques, and stochastic gradient descent.

This monograph studies the relations between two approaches using positive definite kernels: probabilistic methods using Gaussian processes, and non-probabilistic methods using reproducing kernel Hilbert spaces (RKHS). They are widely studied and used in machine learning, statistics, and numerical analysis. We study connections and equivalences for fundamental topics such as regression, interpolation, numerical integration, distributional discrepancies, and statistical dependence, as well as sample path properties of Gaussian processes. A unifying perspective for these equivalences is established, based on the equivalence between the Gaussian Hilbert space and the RKHS. The monograph serves as a basis to bridge many other methods based on Gaussian processes and reproducing kernels, which are developed in parallel by the two research communities.

Out-of-Distribution (OoD) detection is vital for the reliability of deep neural networks, the key of which lies in effectively characterizing the disparities between OoD and In-Distribution (InD) data. In this work, such disparities are exploited through a fresh perspective of non-linear feature subspace. That is, a discriminative non-linear subspace is learned from InD features to capture representative patterns of InD, while informative patterns of OoD features cannot be well captured in such a subspace due to their different distribution. Grounded on this perspective, we exploit the deviations of InD and OoD features in such a non-linear subspace for effective OoD detection. To be specific, we leverage the framework of Kernel Principal Component Analysis (KPCA) to attain the discriminative non-linear subspace and deploy the reconstruction error on such subspace to distinguish InD and OoD data. Two challenges emerge: (i) the learning of an effective non-linear subspace, i.e., the selection of kernel function in KPCA, and (ii) the computation of the kernel matrix with large-scale InD data. For the former, we reveal two vital non-linear patterns that closely relate to the InD-OoD disparity, leading to the establishment of a Cosine-Gaussian kernel for constructing the subspace. For the latter, we introduce two techniques to approximate the Cosine-Gaussian kernel with significantly cheap computations. In particular, our approximation is further tailored by incorporating the InD data confidence, which is demonstrated to promote the learning of discriminative subspaces for OoD data. Our study presents new insights into the non-linear feature subspace for OoD detection and contributes practical explorations on the associated kernel design and efficient computations, yielding a KPCA detection method with distinctively improved efficacy and efficiency.

The problem of using proximity (similarity or dissimilarity) data for the purpose of "adding a point to a vector diagram" was first studied by J.C. Gower in 1968. Since then, a number of methods -- mostly kernel methods -- have been proposed for solving what has come to be called the problem of out-of-sample embedding. We survey the various kernel methods that we have encountered and show that each can be derived from one or the other of two competing strategies: projection or restricted reconstruction. Projection can be analogized to a well-known formula for adding a point to a principal component analysis. Restricted reconstruction poses a different challenge: how to best approximate redoing the entire multivariate analysis while holding fixed the vector diagram that was previously obtained. This strategy results in a nonlinear optimization problem that can be simplified to a unidimensional search. Various circumstances may warrant either projection or restricted reconstruction.

The Hausdorff dimension of a set can be detected using the Riesz energy. Here, we consider situations where a sequence of points, $\{x_n\}$, ``fills in'' a set $E \subset \mathbb{R}^d$ in an appropriate sense and investigate the degree to which the discrete analog to the Riesz energy of these sets can be used to bound the Hausdorff dimension of $E$. We also discuss applications to data science and Erdős/Falconer type problems.

Motivated by the rapidly growing field of mathematics for operator approximation with neural networks, we present a novel universal operator approximation theorem for broad classes of encoder-decoder architectures and a wide range of input and output spaces. In this study, we focus on the approximation of continuous operators between infinite-dimensional normed or metric spaces in the topology of uniform convergence on compact sets. Unlike standard results in the operator learning literature, we additionally investigate the case where the approximating sequence of encoder-decoder architectures can be chosen independently of the compact sets. Taking a topological perspective, we point out that compact-set-independent approximation is a strictly stronger property in most relevant operator learning frameworks. To establish our results, we introduce new approximation properties of input and output spaces tailored to encoder-decoder architectures. These properties enable us to prove a universal operator approximation theorem ensuring uniform convergence on every compact subset of the input space. Our results unify and extend existing universal operator approximation theorems for various encoder-decoder architectures, including classical DeepONets, BasisONets, MIONets, architectures based on frames and other related approaches. A notable feature of our framework is that it also applies to metric spaces beyond the normed setting. In particular, it allows the consideration of $p$-Wasserstein spaces of probability measures as input or output spaces, and Skorohod spaces of càdlàg functions as input spaces. This generality also opens up potential applications in optimal transport.

Kernel selection for regression of physical observables is often heuristic. We investigate a physics-informed strategy in which functional forms and spectral structures associated with Green's functions motivate kernel selection without requiring an exact identification between a machine-learning kernel and a physical propagator. The principal construction is a Jackson-damped Chebyshev kernel inspired by the kernel polynomial method (KPM); its explicit feature map yields a positive-semidefinite Gram matrix by construction and provides an inspectable spectral prior for structured observables. We evaluate standard and custom SVR models on copper-conductivity proxies, local Dirac-like band dispersion, quartic-oscillator energy levels, photonic-crystal transmission, and Fibonacci-chain transmission using repeated nested validation, learning curves, random-forest and multilayer-perceptron baselines, and low-rank Nyström tests where relevant. The framework is intended for finite-data regression of precomputed observables while boundary conditions remain part of the physical model that generates those observables.

The principal objective of this work is twofold within nonparametric regression settings: (1) to establish the minimax optimal convergence rates for fixed-bandwidth Gaussian kernel spectral algorithms when the true regression function resides in a Sobolev space, and (2) to apply Gaussian spectral algorithms for achieving robust and adaptive transfer learning under concept shift. While minimax optimality of misspecified spectral algorithms has been established, existing guarantees are typically restricted to the non-saturation regime. We demonstrate that the infinite smoothness of fixed-bandwidth Gaussian kernels provides universal robustness to model misspecification by showing that this kernel choice enables any spectral algorithm to attain minimax optimal rates, provided the regularization parameter decays exponentially. This result effectively decouples optimality from the algorithm's inherent qualification. Building on this, we then advocate Gaussian spectral algorithms as powerful components in a learning framework for robust and adaptive transfer. Specifically, we derive the adaptive convergence rate of the excess risk for this framework and show that the rates are optimal up to logarithmic factors. Our results also reveal the impact of the magnitude of the concept shift and the sample size on the generalization error.

Quantum Support Vector Machine is a kernel-based approach to classification problems. We study the applicability of quantum kernels to financial data, specifically our self-curated Dhaka Stock Exchange (DSEx) Broad Index dataset. To the best of our knowledge, this is the first systematic study of quantum kernels applied to this dataset. Working within the empirical quantum advantage (EQA) framework of Krunic et al., we benchmark several quantum kernels against a classical RBF-kernel SVM baseline, propose the best-performing kernel for this dataset, and relate the observations to the Phase Space Terrain Ruggedness Index metric. We estimate the resources needed to carry out these investigations on a larger scale for future practitioners.

In this paper, we establish a novel connection between the metric entropy growth and the embeddability of function spaces into reproducing kernel Hilbert/Banach spaces. Metric entropy characterizes the information complexity of function spaces and has implications for their approximability and learnability. Classical results show that embedding a function space into a reproducing kernel Hilbert space (RKHS) implies a bound on its metric entropy growth. Surprisingly, we prove a \textbf{converse}: a bound on the metric entropy growth of a function space allows its embedding to a $L_p-$type Reproducing Kernel Banach Space (RKBS). This shows that the ${L}_p-$type RKBS provides a broad modeling framework for learnable function classes with controlled metric entropies. Our results shed new light on the power and limitations of kernel methods for learning complex function spaces.

This paper addresses a special Perspective-n-Point (PnP) problem: estimating the optimal pose to align 3D and 2D shapes in real-time without correspondences, termed as correspondence-free PnP. While several studies have focused on 3D and 2D shape registration, achieving both real-time and accurate performance remains challenging. This study specifically targets the 3D-2D geometric shape registration tasks, applying the recently developed Reproducing Kernel Hilbert Space (RKHS) to address the "big-to-small" issue. An iterative reweighted least squares method is employed to solve the RKHS-based formulation efficiently. Moreover, our work identifies a unique and interesting observability issue in correspondence-free PnP: the numerical ambiguity between rotation and translation. To address this, we proposed DynaWeightPnP, introducing a dynamic weighting sub-problem and an alternative searching algorithm designed to enhance pose estimation and alignment accuracy. Experiments were conducted on a typical case, that is, a 3D-2D vascular centerline registration task within Endovascular Image-Guided Interventions (EIGIs). Results demonstrated that the proposed algorithm achieves registration processing rates of 60 Hz (without post-refinement) and 31 Hz (with post-refinement) on modern single-core CPUs, with competitive accuracy comparable to existing methods. These results underscore the suitability of DynaWeightPnP for future robot navigation tasks like EIGIs.

A fundamental problem in machine learning is understanding the effect of early stopping on the parameters obtained and the generalization capabilities of the model. Even for linear models, the effect is not fully understood for arbitrary learning rates and data. In this paper, we analyze the dynamics of discrete full batch gradient descent for linear regression. With minimal distributional assumptions, we characterize the trajectory of the parameters and the expected excess risk. Using this characterization, we show that when training with any learning rate schedule and finite time horizon, the early stopped solution is equivalent to the minimum norm solution for a generalized ridge regression problem. We also prove that early stopping is beneficial for generic data with arbitrary spectrum and for a wide variety of learning rate schedules. We provide an estimate for the optimal stopping time and empirically demonstrate the accuracy of our estimate.

This paper presents a novel Koopman composition operator representation framework for control systems in reproducing kernel Hilbert spaces (RKHSs) that is free of explicit dictionary or input parametrizations. By establishing fundamental equivalences between different model representations, we are able to close the gap of control system operator learning and infinite-dimensional regression, enabling various empirical estimators and the connection to the well-understood learning theory in RKHSs under one unified framework. Consequently, our proposed framework allows for arbitrarily accurate finite-rank approximations in infinite-dimensional spaces and leads to finite-dimensional predictors without a priori restrictions to a finite span of functions or inputs. To enable applications to high-dimensional control systems, we improve the scalability of our proposed control Koopman operator estimates by utilizing sketching techniques. Numerical experiments demonstrate superior prediction accuracy compared to bilinear EDMD, especially in high dimensions. Finally, we show that our learned models are readily interfaced with linear-parameter-varying techniques for model predictive control.

In the classical best approximation pair (BAP) problem, one is given two nonempty, closed, convex and disjoint subsets in a finite- or an infinite-dimensional Hilbert space, and the goal is to find a pair of points, each from each subset, which realizes the distance between the subsets. Motivated by our recent algorithm for solving the BAP problem [Censor, Mansour, Reem, J. Approx. Theory (2024)], we discuss the problem in more general normed spaces and with possibly non-convex subsets, and focus our attention on the fundamental issues of uniqueness and existence of the solution to the problem. We present several sufficient geometric conditions for the (at most) uniqueness of a BAP. These conditions are related to the structure and the relative orientation of the boundaries of the subsets and to the norm. We also present many sufficient conditions for the existence of a BAP. In general, the paper re-examines several aspects related to the BAP problem, including the historical one, and shows, probably for the first time, how wide is the scope of the BAP problem in terms of the scientific communities which are involved in it (frequently independently) and in terms of its applications.

Kernel herding belongs to a family of deterministic quadratures that seek to minimize the maximum mean discrepancy (MMD), that is, the worst-case integration error over a reproducing kernel Hilbert space (RKHS). These MMD minimization procedures come with strong experimental support, but comparatively less theoretical footing. In particular, apart from recent progress in distribution compression, little has been proved in favor of an improvement of MMD minimization over classical Monte Carlo quadrature when the RKHS is infinite-dimensional. In this paper, we study a joint probability distribution over quadrature nodes, a tailored Gibbs distribution, whose support intuitively tends to concentrate around MMD minimizers as a temperature parameter is decreased. Our main contribution is to prove that drawing integration nodes from our distribution does outperform i.i.d Monte Carlo. While our bounds on the worst-case integration error feature the same rate as i.i.d. Monte Carlo, we do obtain a tighter concentration inequality as the temperature parameter decreases. This means smaller confidence intervals as the number of quadrature nodes increases. While arguably a first step, our results demonstrate that the mathematical toolbox developed around Gibbs measures can help understand to what extent kernel herding and its variants improve on computationally cheaper methods. There remains the issue of sampling from our Gibbs distribution. In our numerical experiments, we demonstrate that a simple MCMC chain already yields approximate samples that lead to improved confidence intervals around the target integrals, as supported by our theoretical results.

Ranking generative models based on the fidelity and diversity of their outputs is required to identify the best generator in a group of candidate generative AI models. To rank a group of models in a conventional centralized setting, a standard score is commonly evaluated for each involved model. The selection and design of reference-based evaluation scores have been extensively studied in centralized settings, where the reference samples are drawn from a single probability distribution. However, in practical scenarios including distributed learning contexts, reference samples are distributed across multiple clients, each potentially with a heterogeneous data distribution. In this work, we investigate the ranking of generative models in such distributed settings with heterogeneous data distributions across clients. We focus on the widely used family of kernel distance (KD) evaluation metrics. We prove that, for every kernel function, ranking models by the averaged KD scores of individual clients yields the same ordering as a centralized KD evaluation using the combined reference data from all the clients. We further extend our analysis to other popular metrics, including the Fréchet Distance (FD), for which the individual client scores could be insufficient for accurate model ranking. We present the numerical results of several experiments on standard image datasets and generative models to validate our theoretical findings regarding distributed ranking using various evaluation scores.

Given a high-dimensional covariate matrix and a response vector, ridge-regularized sparse linear regression selects a subset of features that explains the relationship between covariates and the response in an interpretable manner. To choose hyperparameters that control the sparsity level and amount of regularization, practitioners commonly use k-fold cross-validation. However, cross-validation substantially increases the computational cost of sparse regression as it requires solving many mixed-integer optimization problems (MIOs) for each hyperparameter combination. To address this computational burden, we derive computationally tractable relaxations of the k-fold cross-validation loss, facilitating hyperparameter selection while solving $50$--$80\%$ fewer MIOs in practice. Our computational results demonstrate, across eleven real-world UCI datasets, that exact MIO-based cross-validation can be competitive with mature software packages such as glmnet and L0Learn.

We propose a data-driven approach to quantify the uncertainty of models constructed by kernel methods. Our approach minimizes the needed distributional assumptions, hence, instead of working with, for example, Gaussian processes or exponential families, it only requires knowledge about some mild regularity of the measurement noise, such as it is being symmetric or exchangeable. We show, by building on recent results from finite-sample system identification, that by perturbing the residuals in the gradient of the objective function, information can be extracted about the amount of uncertainty our model has. Particularly, we provide an algorithm to build exact, non-asymptotically guaranteed, distribution-free confidence regions for ideal, noise-free representations of the function we try to estimate. For the typical convex quadratic problems and symmetric noises, the regions are star convex centered around a given nominal estimate, and have efficient ellipsoidal outer approximations. Finally, we illustrate the ideas on typical kernel methods, such as LS-SVC, KRR, $\varepsilon$-SVR and kernelized LASSO.

The purpose of this paper is two-fold. First, we show that, after a specified form isometry, the two-coordinate reduction in the binary Hilbert-symbol realization of Chinburg and Zhang is inverse to Kim's building-up construction, up to permutation equivalence. Second, for $q\equiv1\pmod4$, we develop a $q$-ary analogue of this reduction-and-extension mechanism. The identity $c^2=-1$ yields the isotropic line governing the split construction. For every fixed ordered pairing of the coordinates, we obtain a universal rank-$r$ boxed normal form, where $r$ is the dimension of the intersection with the product of these isotropic lines. Applications include optimal self-dual $[6,3,4]$ and $[8,4,4]$ codes over $\mathbb F_{5}$, optimal self-dual $[8,4,5]$ and $[10,5,6]$ codes over $\mathbb F_{13}$, and a self-dual $[12,6,6]$ code over $\mathbb F_{13}$. We also give an exact repeated boxed realization of self-dual $[18,9,8]$ and $[20,10,10]$ codes over $\mathbb F_{13}$, in which the split-boxed parent and its building-up child occur in one complete generator matrix. The algebraic core is formalized in Lean 4.

Two-sample tests have been extensively employed in various scientific fields and machine learning to discriminate whether two sets of samples come from the same distribution or not. Kernel-based procedures for hypothetical testing have been proposed to efficiently disentangle high-dimensional complex structures in data to obtain accurate results in a model-free way by embedding the data into the reproducing kernel Hilbert space (RKHS). While the choice of kernels plays a crucial role for their performance, little is understood about how to choose kernel especially for small datasets. Here we construct a hypothetical test which can be effective even for small datasets, based on the theoretical foundation of kernel-based tests using maximum mean discrepancy, which is called MMD-FUSE. We enhance the MMD-FUSE framework by incorporating quantum kernels and propose a novel hybrid testing strategy that fuses classical and quantum kernels. This approach creates a powerful and adaptive test by combining the domain-specific inductive biases of classical kernels with the unique expressive power of quantum kernels. We evaluate our method on various synthetic and real-world clinical datasets, and our experiments reveal two key findings: 1) With appropriate hyperparameter tuning, MMD-FUSE with quantum kernels consistently improves test power over classical counterparts, especially for small and high-dimensional data. 2) The proposed hybrid framework demonstrates remarkable robustness, adapting to different data characteristics and achieving high test power across diverse scenarios. These results highlight the potential of quantum-inspired and hybrid kernel strategies to build more effective statistical tests, offering versatile tools for data analysis where sample sizes are limited.