Kernel Method

Gaussian Processes (GPs) are widely used as surrogates for black-box functions in sequential decision-making problems such as Bayesian optimization (BO), level set estimation (LSE), and Bayesian active learning (BAL). GP performance critically depends on kernels, and standard kernels can lead to suboptimal decisions under misspecification. To address this, we introduce HACK GPs (Hedge Adaptive Cumulative Kernels), a method that views kernel selection as an online learning with expert advice problem. HACK treats each candidate kernel as a GP "expert" and updates a distribution over experts online using AdaHedge, based on a loss received as a proxy for their ability to fit the function and align with the task objective. We provide two variants of HACK: (i) Mixture of Gaussians (MoG) and (ii) categorical sampling. We establish general guarantees showing that, under a loss-gap condition, the weight concentrates on the best kernel and the resulting acquisition function is close to that of the best expert. Empirically, we observe robust performance across BO, LSE, and BAL compared to standard kernels such as Squared Exponential and Matern-5/2, as well as simple ensemble baselines.

Kernel methods, and Gaussian Processes (GPs) in particular, require a Hilbertian distance measure---one whose square is conditionally negative definite (CND)---to guarantee positive semi-definiteness (PSD) of the kernel matrix; a condition that fails for many natural input spaces, including smooth manifolds and spaces of probability distributions. We propose the Sparse Landmark Embedding (SLE) kernel, which eliminates this requirement entirely. Each input is embedded into a sparse feature vector via compactly supported bump functions centered at all |D| training points; applying any standard PSD kernel in this embedding space yields a kernel that is provably PSD for arbitrary distance measures. The compact support automatically controls embedding sparsity, keeping kernel matrices well-conditioned and computationally tractable despite the high ambient dimension. We provide theoretical guarantees on PSD, sparsity, stability, and universal approximation, and demonstrate, using geodesic and Wasserstein distances, that the SLE kernel matches or substantially exceeds domain-specific baselines in both predictive accuracy and uncertainty quantification.

In physics-informed machine learning, a target function $u^*$ is learned from noisy value observations $y_i=u^*(x_i)+ \varepsilon_i$, together with differential information, given either by noisy observations $d_j=(Du^*)(z_j)+ξ_j$ or by a known physical constraint $Du^*=v$. We consider the setting where $D$ is a linear differential operator and analyze a physics-informed kernel estimator $\hat u$ combining $n$ value observations and $m$ differential observations. In this context, we ask how much can differential information improve predictions, and how does this improvement depend quantitatively on $n$, $m$, and $D$. We prove finite-sample bounds, supported by numerical simulations, revealing a two-regime structure for the prediction error. When $m$ is limited, the rate depends jointly on $n$ and $m$; when $m$ exceeds a problem-dependent threshold, the rate saturates and matches the oracle rate obtained when the perfect constraint $D \hat u = Du^*$ is imposed. Examples are discussed for Sobolev spaces which are reproducing kernel Hilbert spaces and include partial Laplacian constraints on the torus and gradient observations on bounded domains. These examples illustrate the range of possible learning rate improvements --- from the standard nonparametric $n^{-1/4}$ to the parametric rate $n^{-1/2}$. Finally, we derive physically consistent rates in a stronger norm that jointly controls the errors in $\hat u$ and $D\hat u$.

Autonomous racing confronts significant challenges in safely overtaking Opponent Vehicles (OVs) that exhibit uncertain trajectories, stemming from unknown driving policies. To address these challenges, this study proposes heterogeneous kernel metrics for Deep Kernel Learning (DKL), designed to robustly capture the diverse driving policies of OVs, and carry out precise trajectory predictions along with the associated uncertainties. A key virtue of the proposed kernel metrics lies in their ability to align similar driving policies and disjoin dissimilar ones in an unsupervised manner, given the observed interactions between the Ego Vehicle (EV) and OVs. The efficacy of the proposed method is substantiated through experimental studies on a 1/10th scale racecar platform, demonstrating improved prediction accuracy and thereby safely overtaking against OVs. Furthermore, our method is computationally efficient for onboard computing units, affirming its viability in fast-paced racing environments. The video and source code can be found at https://github.com/HMCL-UNIST/OpponentPredictionWithKMDKL.git.

Approximating the input-output behavior of a multivariable black-box function from limited data is challenging when blind to the importance of its inputs and their interactions. We introduce total sensitivity kernels (TSKs), a method based on families of weighted ANOVA kernels that learn and adapt to this multivariable structure. TSKs parameterize the weights on each multivariable component of the target function by factors for each input. We propose learning these factors directly from function evaluations by selecting the reproducing kernel Hilbert space (RKHS) in which the target function has minimum norm. Under suitable conditions, we show that this norm-minimization problem admits a unique solution, and we establish consistency of a finite-data formulation based on minimum-norm interpolation. The learned TSK factors characterize the participation of individual inputs across interactions and main effects, providing a kernel-dependent notion of input sensitivity related to total Sobol indices. Numerical experiments demonstrate that adapting the kernel to learned multivariable structure can substantially improve approximation accuracy over a standard product kernel.

Machine learning-based partial differential equations (PDEs) solvers have attracted significant attention in recent years. Most progress in this area has been driven by deep neural networks such as physics-informed neural networks (PINNs) and kernel method (such as physics-informed Gaussian Processes). We introduce a physics-informed random feature method for countering part of the spectral bias which PINN-based solvers are facing for a certain class of PDEs. Random feature method was originally proposed to approximate large-scale kernel machines and can be viewed as a specialized randomized neural network. Compared to other state-of-the-art PINN-based solvers which require a large number of collocation points, our proposed method reduces the computational complexity. In this paper, we develop a rigorous approximation error analysis and derive high-probability error bounds on the $H^1$ norm. We provide extensive numerical tests for verifying our theoretical guarantees on error decay rates, as well as several comparison tests to showcase our claimed capability for combating spectral bias in these deep learning based methods.

The Gaussian kernel is a widely used similarity measure underlying kernel methods such as kernel PCA and spectral clustering, but computing Gaussian kernel distances for many pairs of points can be expensive. Using Random Fourier Features (RFF), Chen and Phillips [ALT 2017] showed that for points in a $d$-dimensional Euclidean ball in ${\mathbb R}^N$, $t=Ω((d/\varepsilon^2)\log(dR/\varepsilon))$ features suffice to preserve all pairwise Gaussian kernel distances within a $(1\pm\varepsilon)$ factor with high probability. We establish a uniform relative-error embedding theorem for the more general setting of an arbitrary positive-reach submanifold $\mathcal M\subset{\mathbb R}^N$ of intrinsic dimension $d$. We show that $t=O((d/\varepsilon^2)\log(\operatorname{vol}(\mathcal M)^2N^{2d}/(\operatorname{vol}(B_1^d(0))^2\operatorname{rch}(\mathcal M)^{2d}\varepsilon^{2d+1}δ)))$, or approximately $O((d^2/\varepsilon^2)(\log N+\log(1/(\varepsilonδ))))$, RFFs suffice, with probability $1-δ$, to preserve the Gaussian kernel distance between every pair of manifold points up to relative error $\varepsilon$. Thus the bound depends only logarithmically on the ambient dimension and on manifold parameters such as volume and reach, while retaining the $1/\varepsilon^2$ Euclidean rate. We also prove a topological consequence: under the same RFF embedding, persistent homology is preserved in the sense that weighted Cech and Rips filtrations built from Gaussian kernel power distance are $(1\pm\varepsilon_\star)$-interleaved, where $\varepsilon_\star$ accounts for both distance distortion and kernel-weight approximation.

We propose a learning procedure for system identification in interacting particle systems from single-snapshot observations of collective behaviors, unlike existing approaches that rely on observations of trajectories. This setting leads to a fundamentally ill-posed inverse problem, which we solve by using a regularization strategy based on the empirical distribution of observed configurations, drawn from different, unobserved initial conditions. We test our learning procedure on a variety of representative models with steady-state and quasi-stationary patterns, where collective behaviors encode implicit information about the interaction mechanisms, demonstrating that our approach enables stable and accurate recovery of the underlying interaction laws, leading to faithful reproduction of the collective behavior, and in many cases even of the dynamics leading up to it.

The small-sample-size (SSS) problem remains a fundamental challenge in machine learning when labeled data are scarce due to cost, accessibility, or ethical constraints. While numerous approaches have been proposed, existing methods often struggle to maintain stable and discriminative representations under high-dimensional and limited-data conditions. Kernelized Linear Principal Component Discriminant Analysis (KLPCDA), a recently proposed modular framework, integrates variance preservation, inter-class separability, and intra-class compactness within a unified kernel space. Although its formulation has shown promising initial results, a systematic understanding of how its components interact across diverse SSS scenarios remains lacking. In this paper, we present a systematic cross-domain study of KLPCDA to characterize the interaction mechanisms among its core objectives. We analyze the behavior of its seven variants across multiple real-world SSS tasks, including hyperspectral image classification, mechanical fault diagnosis, medical diagnosis, and face recognition. Through extensive experiments and ablation studies, we investigate how different objective combinations influence performance under varying conditions such as noise, class imbalance, and high dimensionality. Our analysis reveals consistent patterns in the interaction of the three core objectives variance, between-class, and within-class terms, providing a unified and interpretable understanding of their roles in stabilizing representations and enhancing discrimination in SSS settings. Based on these findings, we further derive practical guidelines for selecting appropriate KLPCDA variants under different data characteristics. Experimental results demonstrate that KLPCDA achieves strong and robust performance across domains, while maintaining low computational complexity suitable for resource-constrained environments.

Muon replaces matrix momentum with an approximately orthogonal polar direction, but its geometry depends on the matrix representation. For convolution, standard unfolding describes a local patch map rather than the convolution operator. We introduce Muon-C, an operator-aligned optimizer that represents kernel momentum as frequency-wise channel-transfer matrices, polarizes these blocks independently, and uses a critical Fourier grid to return updates exactly to the original finite kernel support. We show that the new geometry arises from combining the block partition and Fourier coordinates. The exact-polar direction is a linear minimization oracle under the critically sampled convolution norm. Its worst-case guarantee relative to the continuous convolution-operator norm is never weaker than unfolding and is strictly stronger for $3\times3$ kernels. On CIFAR-10 flow matching with matched applied-update RMS, Muon-C reaches 9.87 FID at 40k iterations, compared with 22.26 for unfolded Muon and 51.31 for Adam. It reaches their final quality using $0.62\times$ and $0.64\times$ their model FLOPs, respectively. Under equal tuning budgets, Muon-C achieves 3.42 FID. Gains persist across data scales and transfer to classification across convolutional architectures.

Kernel methods are widely used because of their strong theoretical guarantees and empirical performance. However, their high computational cost limits their applicability to large-scale datasets. To address this shortcoming, several approaches use Maximum Mean Discrepancy to construct representative subsets that preserve the properties of the full dataset in a Reproducing Kernel Hilbert Space. We introduce Backward Kernel Herding, an algorithm that addresses this problem by iteratively removing points from the dataset, achieving results comparable to current state-of-the-art approaches while accelerating the subsampling process in realistic scenarios where the reduced size is less than half of the dataset. Moreover, we overcome a limitation of Kernel Thinning by proposing an extension that enables the construction of subsets of arbitrary size rather that restricting to successive halvings. Finally, we conduct an extensive experimental comparison focusing on the most relevant kernel learning procedures: Gaussian Processes and Kernel Support Vector Machines. The results show that Backward Kernel Herding consistently achieves competitive performance with the most favorable training-time efficiency, while the proposed Flexible Kernel Thinning frequently achieves the best predictive performance. These gains become especially pronounced for moderate compression ratios, highlighting the benefits of incorporating supervised information into the thinning process. In terms of memory consumption, Flexible Kernel Thinning is also competitive, whereas Backward Kernel Herding remains an alternative when computational efficiency is the primary objective. Overall, no single method dominates across all scenarios, underscoring the importance of selecting the reduction strategy according to the desired trade-off between predictive performance, training cost, and memory requirements.

Designing and authoring high-performance custom kernels for accelerators is a complex task that requires deep hardware-level expertise. Large Language Models (LLM) can be leveraged together with real-time compiler feedback to build agentic systems for kernel generation. In this work, we present MaxKernel, a multi-agent system that implements three distinct paradigms for TPU kernel development: (1) a Human-in-the-Loop (HITL) agent for collaborative, step-by-step design; (2) an Autonomous (Auto) agent that executes a fully automated, metric/trace-driven optimization loop; and (3) a Graph-Based Autonomous Search that scales the Auto agent for global exploration of the design space. All three paradigms leverage a shared pool of specialized sub-agents to handle planning, implementation, self-debugging, testing, and hardware profiling. We evaluate MaxKernel on JaxBench, a comprehensive suite of 50 diverse kernel tasks for TPUs, alongside complex, real-world workloads from state-of-the-art open-source models. We demonstrate that MaxKernel consistently generates highly optimized implementations, matching expert hand-tuned baselines and delivering significant performance across the benchmark. Our agent is open-sourced and available https://github.com/AI-Hypercomputer/accelerator-agents/tree/main/MaxKernel.

Kernel methods separate data representation from decision-making, but typically require the kernel to be chosen in advance. We show that this kernel can instead be learned by alignment, and develop the resulting framework through the recently introduced Collaborative Learning and Inference (CLaI). We show that Collaborative Learning can be viewed as a kernel alignment process, in which an embedding is trained so that its induced similarity matches a label-derived target kernel. We also prove that Collaborative Inference is equivalent to kernel Bayes classification with Parzen-window density estimation. Motivated by these perspectives, we generalise CLaI by replacing cosine similarity with a learned Mahalanobis distance and extend it to multiclass classification. On CIFAR-10, PathMNIST, and SleepEDF, the Mahalanobis formulation improves accuracy, converges faster, and yields lower calibration error than the cosine-based variant. Auxiliary experiments further support these connections, showing that CLaI produces latent signals of the same form as a Gaussian process, while achieving competitive calibration on sepsis prediction. Together, these results establish a principled learned-kernel framework that unifies representation learning, kernel alignment, and Bayesian classification, and extends naturally to the multiclass setting.

Kernelized graph methods - spectral clustering, diffusion maps, and sparse kernel -regression graphs - that use Gaussian kernels depend on the choice of Gaussian bandwidth sigma, which governs the spectral character of the local kernel operator. When sigma is too small, the kernel overestimates local complexity and treats each sample as an independent direction; when sigma is too large, the kernel collapses multiple directions together, the condition number diverges, and all geometric discrimination is lost. We propose a choice of scale to make the spectral complexity of the kernel consistent with the intrinsic complexity of the underlying manifold. We propose a per-node bandwidth criterion that operationalizes this principle by jointly matching the kernel's effective rank to the local intrinsic dimension estimated via minimum spanning tree, anchoring the search in the manifold-consistent log-log scaling regime. We evaluate SSL embeddings from six encoders on CIFAR-100, showing that adaptive bandwidth consistently improves leave-one-out (LOO) classification and label propagation (LP) accuracy over fixed-bandwidth methods and competing adaptive methods.

Higher-order interaction components are important for signal, image, and video modeling, but explicit high-order operators often suffer from rapidly increasing parameter and computational costs. This paper presents kVNN, a learnable kernelized Volterra Neural operator for compact higher-order filtering. The motivation is to use kernelization to improve the efficiency of Volterra-type neural operators while providing a structured interpretation of their higher-order components. The proposed formulation combines the order-wise structure of Volterra filtering with learnable polynomial-kernel atoms, allowing different interaction orders to be represented by separate learnable centers and coefficients. This order-decoupled representation avoids explicit high-order tensor parameterization and can be implemented as a CNN-compatible layer. Experiments on representative vision tasks show that kVNN achieves a favorable accuracy--efficiency trade-off.

Maize kernel traits such as row number, kernels per row, and kernel size vary largely for genetic reasons and are consistently associated with regions of the genome that influence yield. Manual measurement of these traits, however, cannot keep pace with the volume of maize generated in a breeding program. To address this, we developed and validated a fully automated pipeline for extracting these traits from 3D point clouds of corn ears, built on a recently developed video-to-point-cloud platform. Raw video frames are processed through COLMAP and NeRF, the ear is isolated via density-based separation, and the point cloud is distance-calibrated to physical units. The calibrated ear point cloud was Z-axis aligned via PCA and cylindrically unwrapped to a 2D image. We enhanced contrast and performed zero-fine-tuning instance segmentation using Cellpose-SAM. A triple-juxtaposed unwrap strategy was used to prevent double-counting at the seam. The pipeline achieved kernel count R^2 = 0.921 (MAPE = 10.33%) and kernel row number within +-2 rows for 95.2% of ears (MAE = 0.75 rows) on a 168-ear held-out set from the 268-ear labeled dataset. The resulting multi-trait dataset has known genotype identity for each ear, positioning it for phenotype-to-genotype association analyses.

This paper introduces the Sierpiński-Knopp (SK) Wasserstein distance, a fast metric between persistence diagrams. The SK-Wasserstein distance, denoted $d_{\mathrm{SK}}$, maps diagram points and their diagonal projections to the unit interval via the Sierpiński-Knopp space-filling curve on the upper diagonal triangle. The encoded point sets are then efficiently matched via one-dimensional optimal assignment, in $O(N\log N)$ steps, yielding an explicit diagonal-aware point assignment between the two input persistence diagrams. We show that the SK-Wasserstein distance controls the classical $2$-Wasserstein distance between diagrams, admits an explicit isometric embedding into a Hilbert space, and induces a positive-definite Gaussian kernel, making the resulting geometry directly compatible with Euclidean and kernel-based learning methods. A tighter surrogate dissimilarity, noted $W_Γ$, is also introduced based on the point assignments along the curve. Experiments on 12 scientific collections comprising 227 diagrams show median per-collection speedup of $d_{\mathrm{SK}}$ over state-of-the-art approximations of $W_2$ is $626\times$, while the aggregate speedup over the full benchmark is $2100\times$. Average-linkage partitions obtained from $d_{\mathrm{SK}}$ and $W_Γ$ each exactly match the corresponding $W_2$ partition on 8 of the 12 collections. Hilbert $k$-means and Gaussian spectral clustering, both based on $d_{\mathrm{SK}}$, achieve mean adjusted Rand indices (ARI) of $0.756$ and $0.800$, respectively, with respect to the benchmark reference partitions, compared to $0.750$ obtained by average linkage on $W_2$. The Gaussian $d_{\mathrm{SK}}$ kernel supports other kernel-based analysis tasks, as illustrated by its use for contiguous segmentation of ordered diagram collections in our experiments.

Multiple kernel $k$-means integrates complementary nonlinear similarities by learning a combination of base kernels. Its pointwise optimization, however, is sensitive to noisy and boundary samples and repeatedly operates on sample-scale kernel matrices. Granular-ball representations organize local sample groups into mesoscopic units, but granular balls generated once in the input space may be inconsistent with the fused-kernel geometry that evolves during multiple kernel learning. We propose dynamic kernel-space granular-ball multiple kernel $k$-means (DK-GBMKKM). The method generates granular balls in the current fused kernel space and alternates kernel-weight learning with granular-ball membership updates, allowing the representation to adapt to changes in the fused-kernel geometry. A sample-size-weighted granular-ball kernel is further constructed to preserve the contributions of balls of different sizes, and its positive semidefiniteness and related equivalence properties are established. Experiments on 12 public datasets demonstrate the strong overall clustering performance of DK-GBMKKM. The code has been open-sourced for reproducibility: https://github.com/lianxiaoyu724/DK-GBMKKM.

Hyperparameter selection remains a key challenge in Bayesian optimization (BO) and Bayesian active learning (AL), as model misspecification can lead to suboptimal performance, while more accurate fully Bayesian treatments typically rely on computationally expensive MCMC sampling. This paper proposes a unified framework, KENDO (Kernel ENsemble Disagreement-aware Operator), that integrates Ensemble Gaussian Processes (EGP) with disagreement-aware acquisition strategies. The central idea is to replace hyperparameter sampling with a kernel ensemble and adaptive Bayesian weighting, combined with disagreement-aware acquisition strategies. Within this unified framework, we instantiate KENDO-BO for BO and KENDO-AL for Bayesian AL, demonstrating that both arise from a common self-correcting mechanism with task-specific acquisition objectives. We further extend the approach to multi-objective optimization via random scalarization that preserves the single-optimizer conditioning structure. Thorough numerical tests on synthetic and real-world benchmarks across single-objective optimization, multi-objective optimization, and active learning demonstrate that (i) KENDO-BO achieves competitive or superior optimization performance compared to state-of-the-art methods while reducing computational overhead by up to $5\times$ and (ii) KENDO-AL achieves superior predictive calibration over MCMC-based active learning baselines with up to $27\times$ speedup.

The $k$-Nearest Neighbor~(KNN) algorithm is widely used across various tasks. The selection of the $k$ value is a key issue because it significantly impacts performance. In this paper, an adaptive and efficient KNN approach via granular-ball computing is proposed. The method consists of two stages. \textcolor{black}{In the training stage, the dataset is first coarsely partitioned to reduce the complexity of data distributions within a granular ball, and then the Fisher criterion is introduced to control ball splitting and stopping, yielding a multi-granularity granular ball representation. In the prediction stage, the nearest granular ball is first located through a weighted distance mechanism, and an adaptive neighborhood is then constructed around the test sample. The effective $k$ value is dynamically determined by the actual number of samples contained in this neighborhood. The neighborhood induced by the nearest granular ball provides more stable local group information, thereby improving robustness against noise and local perturbations.} Experimental results demonstrate that the proposed method outperforms existing KNN variants across multiple datasets in terms of both accuracy and efficiency. The code has been open-sourced for reproducibility: https://github.com/lianxiaoyu724/Adaptive-GBKNN.

Systems that generate GPU kernels with language models report high correctness rates. Those rates come from a single loose test: run the kernel on a few random inputs at one fixed shape and accept it if the output is close to a reference. A kernel can pass that test and still be silently wrong. It can return an ordinary number where the true answer is a NaN or an infinity, differ from run to run, break when the shape changes, or accumulate in fp16 where the reference keeps an fp32 total. We build the instrument that checks correctness properly: a contract-grade verifier of twelve adversarial gates, each a property a correct kernel must satisfy, several of them tolerance-free, so no choice of threshold can explain a failure away. Aimed outward, the verifier audits 2,638 machine-generated kernels that a public system's own harness had already accepted as correct. It finds 39.5% broken beyond any tolerance argument and 62.1% carrying at least one violation. The field's standard test accepts 1,487 kernels the verifier rejects, against only 14 the other way. We defend the finding four independent ways: a 7/7 positive control, a threshold-calibration sweep, 98.5% agreement with the reference benchmark's own correctness code, and a stratified hand-audit. Aimed inward, the verifier judges a kernel of our own: the first native Blackwell tcgen05 training backward for the gated-linear-recurrence (GDN) family, including the reverse-state stage the field still runs on a fallback. We establish its correctness independently, against a double-precision oracle, and train five family members through it. The correctness signal behind reported progress in kernel generation is far weaker than the numbers suggest, and a set of tolerance-free contracts would close most of the gap.

Top-k selection is a fundamental computational primitive with applications spanning databases, information retrieval, signal processing, and modern machine learning workloads, including sparse activations and attention pruning. As data sizes grow, existing approaches become inefficient: exact methods incur high memory and compute overhead, while approximate methods often rely on brittle heuristics that degrade under adversarial or heavy-tailed inputs. In this paper, we introduce Prof-K, a fast, scalable, and distribution-agnostic top-k algorithm with probabilistic correctness guarantees. Prof-K performs a single-pass filtering procedure: a small random sample estimates an adaptive threshold, the N input elements are streamed once into a compact buffer, and an exact top-k routine on this buffer recovers the true top-k elements with probability at least 1 - $ε$, where $ε$ > 0 is user specified. We derive high-probability guarantees for correctness and buffer size, together with an approximately optimal sample size that minimizes overhead as a function of N and k. Empirically, Prof-K achieves 1.5x-10x speedups over the highly optimized PyTorch topk and recent RadiK implementations, with the largest gains in the large-scale, small-to-moderate-k regime where prior methods struggle most. Unlike previous approaches, these guarantees hold independently of the input distribution, ensuring robustness to adversarial settings. By relaxing the recall target (e.g., recovering 95% of the true top-k values), Prof-K additionally provides a principled accuracy-speed trade-off. We further demonstrate its impact on training BatchTopK Sparse Autoencoders (SAEs), where top-k selection constitutes a significant portion of the training cost.

Learning mappings between infinite-dimensional objects is a central challenge in scientific machine learning. We introduce a general kernel-based encoder-decoder framework for operator learning that separates observation, representation, learning, and reconstruction. We develop this framework for multi-input, multi-output operator learning, where operators map between products of potentially distinct function spaces. Our approximation theory shows that, although the number of inputs and outputs can increase, the convergence rate is governed by the most challenging constituent approximation problem rather than the overall problem dimension. The framework leads to practical kernel methods with closed-form training and inference, combining mathematical tractability with computational efficiency. We further specialize the approach to multiple operator learning by introducing KernelMO, a family of kernel methods with complementary operator-valued and product-space formulations. Across five families of parametric partial differential equations, the proposed methods achieve competitive or state-of-the-art predictive accuracy while reducing training and inference costs relative to neural operator architectures and deep learning based models, offering an efficient and lightweight alternative.

\texttt{TensorSketch} by~\cite{pham2013fast,kar2012random} provides efficient sketching algorithms for high-dimensional polynomial kernels $\vec{x}^{\otimes p} \in \R^{d^p}$. \cite{kar2012random} uses dense Johnson-Lindenstrauss (JL)-type projections with computational cost $O(pDd)$, where $D$ denotes the sketch dimension, whereas~\cite{pham2013fast} extends the sparse \texttt{CountSketch}\citep{count_sketch} algorithm, yielding a faster algorithm for high-dimensional sparse inputs with running time $O\big(p(\nnz{\vec{x}} + D \log D)\big)$. However, the variance of both estimators grows exponentially with the polynomial degree $p$, scaling as $3^{p}/D$. Recent work by\cite{pmlr-v206-wacker23a} showed that using complex-valued distribution reduces this dependence to $2^{p}/D$ for the approach of~\cite{kar2012random}. However, their method relies on dense JL-type projections with computational cost $O(pDd)$ and does not extend to the algorithm of~\cite{pham2013fast}. In this work, we introduce a simple variant of \texttt{TensorSketch}\citep{pham2013fast} that achieves the same variance bound as\cite{pmlr-v206-wacker23a}, while retaining its advantage of the input-sparsity running time. We validate our results with supporting experiments on synthetic and real-world datasets.

Kernel spectral clustering with a single bandwidth can be inadequate for data exhibiting multiple characteristic pairwise-distance scales, a problem particularly prevalent in the high-dimensional regime. We address this issue through a multi-kernel formulation that aggregates kernels with different bandwidths. The bandwidths are selected as prescribed empirical quantiles of the pairwise squared distances, thereby capturing the relevant distance scales without requiring prior population-scale information. We develop a rigorous theoretical analysis of the resulting method under a general high-dimensional, multi-scale mixture model with heterogeneous cluster centers and covariance geometries. We construct a blockwise constant, low-rank informative approximation to the empirical multi-kernel matrix and establish row-wise $\ell_{2,\infty}$ perturbation bounds for its leading spectral components, as well as for the associated normalized Laplacian matrix. These bounds yield observation-level control of the spectral embedding, which is more informative than conventional global eigenspace perturbation estimates. Under suitable eigen-gap and cluster-separation conditions, we show that approximate $K$-means applied to the multi-kernel spectral embedding achieves exact recovery with high probability.

The single-selection prophet inequality is a canonical Bayesian online selection problem in which independent nonnegative values arrive sequentially and the decision-maker must irrevocably select at most one. Classical single-threshold guarantees are tight in the worst case, but the hard instances that prove tightness are highly irregular: the prophet's advantage is driven by rare, very large realizations of the maximum. We refine this worst-case picture by imposing a bound on the relative variance of the prophet's value, $\mathrm{Var}(\max_{i\in[n]}X_i)/\mathbb E[\max_{i\in[n]}X_i]^2$. This yields a nonparametric complexity measure that interpolates between deterministic instances, where the full prophet value can be recovered, and the unrestricted worst-case regime. Our main technical contribution is a general kernel method for single-threshold prophet inequalities. The method represents an instance by the quantile function of the maximum and rewrites the payoff of a threshold as a linear kernel functional of this quantile. This turns the worst-case analysis into an infinite-dimensional convex program, restores strong minimax duality in quantile space, and reduces the bounded-variance adversary's problem to a one-parameter variational family. Applying this framework, we obtain an exact characterization of the IID bounded-variance curve and asymptotically optimal finite-horizon thresholds, a closed-form expression for the fixed-order non-identical model, and a prophet-secretary lower-bound program together with a strict separation from the IID benchmark at every positive finite variance constraint. As a further application of the same kernel viewpoint, we derive an exact formula for IID random horizons under a convexity condition on the horizon pgf, which includes monotone-hazard-rate horizons, highlighting the broad applicability of this new technique for single threshold settings.

Hyperdimensional computing (HDC) is an approach from the cognitive science literature for solving information processing tasks using data represented as high-dimensional random vectors. The technique has a rigorous mathematical backing, and is easy to implement in energy-efficient and highly parallel hardware like FPGAs and "processing-in-memory" architectures. The effectiveness of HDC in machine learning largely depends on how raw data is mapped to high-dimensional space. In this work, we propose NysHD, a new method for constructing this mapping that is based on the Nyström method from the literature on kernel approximation. Our approach provides a simple recipe to turn any user-defined positive-semidefinite similarity function into an equivalent mapping in HDC. There is a vast literature on the design of such functions for learning problems. Our approach provides a mechanism to import them into the HDC setting, expanding the types of problems that can be tackled using HDC. Empirical evaluation against existing HDC encoding methods shows that NysHD can achieve, on average, 11% and 17% better classification accuracy on graph and string datasets respectively.

Sparse matrix computation performance on GPU depends on how representation and execution schedule match the input structure and target hardware. No single implementation consistently dominates across sparsity patterns, operators, and hardwares. Existing sparse compilers and specialized systems cannot cover all of them simultaneously. We present SparseDitto, an agentic sparse compilation framework for sparse matrix computation on GPUs. It jointly synthesizes representation, execution schedule, and hardware mapping in a unified compilation plan. Structural analysis and a learned template-ranking prior guide architecture-aware synthesis. LLM-guided lowering realizes each plan as CUDA code, while target-GPU profiling drives plan refinement. SparseDitto covers multiple operators, e.g., SpMV, SpMM, and SpGEMM, and various representations within one framework. It can also automatically adapt to different hardwares. Across various SuiteSparse matrices, SparseDitto achieves geometric-mean speedups over cuSPARSE of $2.68\times$ on an NVIDIA RTX PRO 6000 and $2.79\times$ on an NVIDIA H200 (up to 146.61$\times$). Its generated SpMM kernels accelerate full-batch GCN training by up to $3.39\times$.

We propose a family of random feature maps for scalable kernel machines on low-dimensional subspaces, ie on the Grassmannian manifold. Such representations are useful when data classes or clusters are well described by the span of a few samples. Classical Grassmannian kernels, including the projection and Binet-Cauchy kernels, require full Gram matrices, which leads to prohibitive computational and memory costs for large high-dimensional subspace datasets. We address this limitation using random features based on rank-one projections of subspace projection matrices followed by bounded non-linear transforms, either periodic or binary, to control the resulting distributions. We show that inner products in the random feature space approximate well-defined rotation-invariant Grassmannian kernels that depend only on the principal angles between subspaces. When the number of features is sufficiently large relative to the intrinsic subspace dimension, the approximation holds uniformly over all fixed-dimensional subspaces with high probability. For periodic transforms, the approximated kernel has a closed-form expression with tunable behaviour between inverse Binet-Cauchy and Gaussian-type regimes. Binary transforms yield compact one-bit subspace features, although no closed-form kernel is known. Structured rank-one projections based on randomised fast Fourier transforms further reduce computation without sacrificing practical accuracy. Experiments on synthetic data and ETH-80 classification tasks show that these features accurately preserve Grassmannian geometry while reducing computation, memory, and storage. Rank-one embeddings therefore provide a practical and scalable alternative to classical Grassmannian kernels.

The performance of Support Vector Machines (SVMs) critically depends on the kernel function choice, which enables implicit mapping of data into high-dimensional feature spaces. While classical kernels like Radial Basis Function (RBF) remain popular, orthogonal polynomial kernels offer mathematically interpretable alternatives that can incorporate structured prior knowledge. This work extends the orthogonal polynomial kernel paradigm by introducing a novel family based on discrete $q$-Hermite I polynomials, a class of $q$-orthogonal polynomials that generalize classical Hermite polynomials through a deformation parameter $q$. We formally define the q-Hermite kernel and establish its validity under Mercer's theorem. The kernel's inherent boundedness properties naturally prevent annihilation and explosion effects without requiring explicit scaling mechanisms. Extensive experiments across 20 benchmark datasets demonstrate that the proposed kernel achieves competitive performance compared to both classical kernels and other orthogonal polynomial kernels, while offering advantages in numerical stability and computational simplicity. Our results confirm that $q$-orthogonal polynomials constitute a promising direction for kernel design, bridging mathematical elegance with practical machine learning applications, that provides conceptual and algorithmic resources that may be further extended to emerging quantum computing paradigms. To facilitate full reproducibility, we provide the complete implementation and experimental pipeline in an open-access GitHub repository at https://github.com/Kokechacho/SVMs-QSVMs.

This paper answers the one-dimensional local root anti-concentration questions posed by Balcan, Pegden, and Sharma in the context of online optimization of piecewise-Lipschitz functions. For a homogeneous feature curve and coefficients whose density relative to the uniform law on a symmetric convex body $K$ is bounded by $A$, we show that the worst-case interval-hitting constant equals $A$ times a section-averaged projective incidence speed. For cube-supported coefficients, this speed is equivalent, up to universal constants, to the projective Lipschitz constant. This yields a sharp, dimension-free characterization and removes the previous $\sqrt N$ loss. For monic degree-$d$ polynomials under arbitrary coefficient laws, we prove that the interval-hitting constant is finite if and only if the ordered real-root laws have bounded densities, with a factor-$d$ comparison that is sharp. Conditional and joint coefficient-space area formulas, together with a two-chart certificate, make this criterion verifiable for dependent and singular coefficient laws. We also give two graph-learning applications that complete the transition-to-regret chain. A cost-sensitive Gaussian-RBF harmonic classifier uses the projective incidence theorem and achieves expected regret $\widetilde O((An^2D e^{BD}/\ell+1)\sqrt T)$. A common-offset polynomial-kernel model uses rigid translation of the ordered roots and achieves $\widetilde O((qn^2κ+1)\sqrt T)$ regret, even when the induced coefficient law is singular in the ambient coefficient space.

Detecting that a stream of high-dimensional embeddings has changed is usually framed as a choice of statistic. We give a scale law that constrains any moment-based choice and test it against topological alternatives. The law: certifying a feature of spatial scale eps carrying mass fraction f requires polynomial tests of degree N* >= log(1/f)/(2 eps), proved via the Chebyshev extremal problem; a Gauss-quadrature construction gives N* >= 4b-1 for a b-scale topology, so cost is set by feature fineness, not feature count. The law is one-sided: we exhibit an annulus whose mean, covariance and all fourth-order moments equal those of a filled disk, yet H_1 is nonzero. Its practical content is a calibration rule. The upper bound is attained by Gaussian test functions, the RKHS witness of an RBF kernel, so the law predicts which bandwidth an MMD test should use: the feature scale. On real embedding streams we measure sigma*/eps with median 1.12 (IQR 1.01-1.52, n=26) over three settings and three scales, and a data-driven bandwidth reaches AUC >= 0.95. Against an adversary optimised against the defender's statistics (mean, covariance, k-NN, kurtosis), only a bandwidth-matched kernel test still detects. For persistent homology the verdict is mixed and depends on choices usually left implicit. The summary matters more than the filtration: total persistence attains recall 0.75 at FPR 1% where the first persistence landscape attains 0.00. What survives is a cost gap, not a power gap: where persistence works it costs 116x kurtosis, which works at least as well. We conclude not that topological summaries are useless, but that on this task a kernel test whose bandwidth the law sets dominates them.

Physics-informed machine learning incorporates physical principles --often expressed via differential operators-- into data-driven models. While physics-informed neural networks (PINNs) dominate empirical applications, the complexity of neural network architectures and optimization landscapes hinders the development of a corresponding learning theory. In turn, kernel methods offer an appealing alternative with closed-form solutions and analytical tractability, yet existing guarantees primarily cover the well-specified setting where the target belongs to the native Reproducing Kernel Hilbert Space (RKHS). This imposes unrealistic regularity assumptions that physical targets often fail to satisfy. In this paper, we introduce and analyze Physics-Informed Kernel methodS (PIKS). We establish the universal consistency of PIKS for linear differential constraints, proving that for universal kernels (such as Gaussian or Matérn), the estimator asymptotically learns the target while satisfying physical constraints. We further derive finite-sample bounds under suitable source conditions. Our analysis is based on extending classical operator-theoretic analysis of kernel methods to physics-informed machine learning. Numerical experiments demonstrate that PIKS can be competitive with PINNs and traditional finite element methods.

Polarimetric Synthetic Aperture Radar (PolSAR) classification underpins all-weather Earth observation. Conventional Wishart methods depend on rigid handcrafted operators with limited adaptability, while mainstream deep networks ignore PolSAR native Wishart scattering statistics. Additionally, fixed convolution windows fail to capture multi-scale, multi-directional terrain patterns, harming boundary detection and small-object characterization. To mitigate these drawbacks, we propose WGDNet, a Wishart-guided geometric-aware deep network. It integrates three core designs: (1) learnable Wishart convolutions with directional kernels for multi-scale statistical edge feature extraction; (2) an orientation-prior aggregation module that estimates dominant local directions and confidences to refine directional Wishart outputs adaptively; (3) GAnet, a scale-direction adaptive geometric-aware convolution that dynamically reshapes sampling grids to model anisotropic terrain and retain fine details. Our contributions lie in learnable Wishart statistical modeling, orientation-prior feature aggregation, and geometry-adaptive convolution. Evaluations across four real PolSAR datasets verify WGDNet surpasses existing state-of-the-art approaches in classification accuracy and boundary fidelity.

Visual anomaly detection requires adaptive representations and reliable decision boundaries, particularly when anomalous training samples are scarce and class distributions are highly imbalanced. Classical kernel-based methods yield principled geometric decision regions but typically operate on fixed features, while deep detectors learn task-specific representations but often fail to provide an explicit margin-aware kernel boundary. In this study, we propose DLM-SVDD, a deep large-margin novelty-detection framework that jointly learns convolutional features and an explicit kernel-based decision boundary. By drawing on the large-margin $\ell_p$-Support Vector Data Description ($\ell_p$-SVDD) approach, the proposed method performs explicit margin maximization and nonlinear slack penalization while adapting the representation to the target task. To train the proposed model, we present an optimization scheme that alternates between a Frank--Wolfe--based update of the convex dual boundary and a CNN update step operating on a smooth margin-violation loss induced by the recovered boundary. To improve scalability, we analyze the efficiency--accuracy trade-offs for different kernel approximation strategies, deriving practical propositions for large-scale anomaly detection. Extensive experiments on multiple standard benchmarks show consistent performance improvements over the baseline and strong overall performance compared with state-of-the-art methods while illustrating that the proposed joint representation--boundary learning scheme remains effective under severe imbalanced class distributions.

We introduce the Directional Kernel Mean Difference (DKMD), a signed statistic for univariate distribution comparison that preserves the direction of distributional shifts. Unlike the squared Maximum Mean Discrepancy (MMD), which discards directional information by squaring the RKHS distance, DKMD integrates the difference of kernel mean embeddings against a fixed odd weighting function. This construction yields three structural properties: antisymmetry, immunity to symmetric distributional differences, and directional monotonicity under stochastic dominance. We derive a data-driven Riemann estimator that ensures asymptotic consistency with the continuous formulation, strictly preserving the theoretical guarantees of the signed statistic in empirical evaluations. To overcome the quadratic computational cost of kernel methods, we develop an $O(N \log N)$ prefix--suffix scanning algorithm that exploits the total order of the real line while requiring only $O(N)$ memory. Experiments on synthetic benchmarks demonstrate that DKMD correctly isolates directional shifts from symmetric perturbations, remains robust to heavy-tailed outliers that can flip the sign of the mean difference, and scales to millions of samples in seconds.

Most existing nonlinear adaptive filtering algorithms only account for output noise, neglecting the fact that input noise is also prevalent in practice. Although the recently proposed bias-compensated kernel least mean square (BCKLMS) algorithm addresses input noise in the nonlinear errors-in-variables (EIV) model, it still suffers from two major limitations. First, the use of a fixed-size dictionary restricts network growth but also prevents it from fully capturing the characteristics of the input signal. Second, as an least mean square (LMS) based algorithm, it exhibits poor robustness in the presence of non-Gaussian noise in the output signal. To overcome these issues, this paper proposes the random Fourier bias-compensated filter under general adaptive function (RFFBCGA) algorithm. Within the random Fourier feature based bias-compensated (RFFBC) framework, the proposed algorithm not only maintains a fixed network structure and effectively mitigates input noise interference through the BC term, but also achieves improved characterization of the input signal. Moreover, by leveraging the flexible form of the general adaptive (GA) function, the algorithm's robustness across various noise scenarios is further enhanced. Extensive simulations, including real-world time series prediction tasks, demonstrate the superiority of the proposed method.

Kernel methods are powerful tools in machine learning but commonly used full-Gram kernels face three key limitations: (1) quadratic scaling with training set size; (2) the use of fixed, non-trainable kernels; and (3) the absence of an intrinsic formulation for multiclass classification. We present McQuack, a trainable quantum kernel method for multiclass problems that achieves linear scaling in the number of training samples. This is accomplished by replacing the full training-set Gram matrix with a trainable sample-to-(class-centroid) fidelity matrix. We evaluate the model in simulation and on 124 qubits of two IBM devices, across more than 150 datasets. In simulation, McQuack outperforms existing "pure" quantum baselines, while results from hardware inference -- obtained without training -- achieve performance similar to an RBF kernel. Finally, we study the trainability of the model and observe no evidence of barren plateaus in our experiments with up to 13 qubits, and highlight the importance of parameter initialization for successful optimization.

Automated algorithm selection in black-box optimization typically relies on supervised models that map landscape features to algorithm performance labels. Such models are costly to train, benchmark-dependent, and often fail to generalize to unseen problem classes. We study an unsupervised alternative: multi-kernel clustering over heterogeneous landscape representations, in which problem instances are grouped without using performance labels in the clustering stage, and the resulting clusters are mapped post hoc to solver recommendations through a strictly separated three-stage evaluation protocol. Drawing on two decades of advances in multiple kernel learning, we adopt a multi-kernel k-means formulation that jointly learns cluster assignments and kernel weights over four heterogeneous landscape views: ELA, DeepELA, DoE2Vec, and TransOptAS. On affine BBOB-derived selector tasks for Differential Evolution (DE) and Particle Swarm Optimization (PSO) at a fixed evaluation budget, we report mean plus or minus standard deviation selector profiles over 50 independent random seeds for stochastic configurations. Multi-kernel clustering obtains the strongest mean profile on the DE portfolio and remains competitive with, and nominally ahead of, the leading baselines on the more compressed PSO portfolio, where differences among the best methods are small relative to stochastic variation. In representative median-seed runs used for visualization, the learned kernel weights retain ELA and TransOptAS while assigning zero weight to DeepELA and DoE2Vec, providing a task-specific interpretation of which representations are retained by the multi-kernel model for selector-oriented grouping.

Representation learning has enabled classical exploration strategies to be extended to deep Reinforcement Learning (RL), but often makes algorithms more complex and theoretical guarantees harder to establish. We introduce Random Feature Information Gain (RFIG), grounded in Bayesian kernel methods theory, which uses random Fourier features to approximate information gain and compute exploration bonuses in non-countable spaces. We provide error bounds on information gain approximation and avoid the black-box aspects of neural network-based uncertainty estimation, for optimism-based exploration. We present practical details that make RFIG scalable to deep RL scenarios, enabling smooth integration into standard deep RL algorithms. Experimental evaluation across diverse control and navigation tasks demonstrates that RFIG achieves competitive performance with well-established deep exploration methods while offering superior theoretical interpretation.

Linear attention promises constant-time recurrent inference but degrades sharply on associative recall. We formulate attention recall as a spherical-packing problem and introduce Kernelized Linear Attention Activations (KATA), a framework whose feature maps are derived from first principles by certifying nonnegative attention weights through a self-dual homogeneous cone. Building on this observation, we show that rank-one positive semi-definite (PSD) features offer a favorable capacity--interference tradeoff. KATA recovers a parameter-free convex output gate and characterizes associative capacity through the Welch interference floor. For tolerances above this floor, KATA enlarges the state without adding parameters and admits spherical codes with exponentially many keys in the projection dimension. We implement KATA as fused Triton kernels at two operating points: a flash-attention-style forward up to ${\sim}1.6\times$ FlashAttention-2 throughput, and an exact $O(T)$ chunked-state form that reaches ${\sim}11\times$ FlashAttention-2 forward throughput at $131$k tokens. An associative scan of the first-order feature lowers the inter-chunk recurrence depth to $O(\log(T/C))$ for chunk size $C$ and averages ${\sim}2.4\times$ the throughput of a matched sequential linear-attention baseline. On long-range MQAR and repeated-key overwrite, several KATA variants outperform Gated DeltaNet, with parameter counts and state sizes reported alongside accuracy. Induction preserves near-perfect recall, while kernel benchmarks show that the maps can be implemented efficiently. KATA retains $0.985$ MQAR at a $16\times$ out-of-distribution length, approaching the softmax with roughly one quarter of the KV-cache entries. Experiments on 340M-parameter LLMs reveal a feature-dependent fluency trade-off and clarify how positional embeddings, delta rules, and decay gates interact with feature geometry.

Machine learning models for system diagnostics rely on kernel execution traces to capture fine-grained system behavior, but collecting production traces in industrial systems is costly due to runtime overhead, storage demands, and privacy constraints. We present TraceSynth, a diffusion-based framework for generating synthetic kernel traces that augment limited real data for downstream ML tasks. TraceSynth models traces as multi-channel sequences (event types, timestamps, CPU affinity, thread identifiers, and process metadata) using a Transformer-based denoising diffusion process with constraint-guided repair to enforce system invariants. Across six benchmarks, results show strong workload dependence. For deterministic, compute-heavy workloads (scimark2), synthetic augmentation achieves 87.2% F1-Macro at context length L=4096, only 2.6 percentage points below real-only baselines. Context length is the dominant quality factor, with L=4096 yielding a +104% relative improvement over L=256, while constraint-guided repair improves synthetic data quality by up to 4.3%. Ablation studies show that lightweight 2-channel models retain 97-99% of the performance of full 6-channel models at roughly half the computational cost. TraceSynth supports cost-effective augmentation of kernel execution traces in production observability pipelines and helps identify when synthetic data can substitute for limited real traces.

Discovering the memory or nonlocal kernel governing an integro-differential equation (IDE) from sparse and noisy observations is an ill-posed inverse problem. Existing identification methods often rely on problem-specific analytical derivations, specialized observation requirements, or restrictive assumptions about the kernel, limiting their applicability across different classes of IDEs. In this work, we propose a differentiable-solver-based framework for discovering memory and nonlocal kernels directly from spatiotemporal observations. Within the solver, the unknown kernel is represented using a constrained Kolmogorov--Arnold Network (KAN) parameterization, with the physical constraints imposed through two different approaches: a Bernstein-polynomial-based Monotone--Convex KAN (MC-KAN), whose coefficient constraints enforce positivity, monotonic decrease, and convexity by construction, and a Chebyshev-based KAN (Cheb-KAN), in which the same properties are encouraged through soft penalty terms. After training, symbolic regression is applied to the learned kernels to obtain interpretable closed-form representations. We evaluate both methods on benchmarks spanning a one-dimensional Volterra equation, a one-dimensional viscoelastic wave partial integro-differential equation, and a two-dimensional nonlocal reaction-diffusion equation with an anisotropic coupled kernel. For the 1D problems, both methods recover the correct kernel functional form and achieve comparable solution-reconstruction accuracy. In contrast, for the sparse and noisy 2D nonlocal problem, the hard-constrained MC-KAN consistently achieves lower kernel reconstruction errors than the soft-constrained Cheb-KAN. Our results demonstrate that enforcing physically motivated shape constraints by construction provides greater robustness than soft penalties for multidimensional kernel discovery from sparse and noisy observations.

State Space Models (SSMs) have emerged as a powerful paradigm for efficient long-sequence modeling, offering parallel training and fast linear-time recurrent inference. However, like other recurrent architectures, SSMs must compress an unbounded history into a fixed-size state, which limits context retention and makes precise retrieval over long-range context inherently difficult. To overcome this limitation, we propose Delay State Space Models (DSSMs), a delay differential equation (DDE)-inspired extension of diagonal SSMs that augments discrete SSM recurrences with explicit delayed-state feedback. Making explicit delayed feedback practical requires new stability parameterization, history management, and FFT-training tools. We address these challenges with a practical discretization and parameterization grounded in a simple delay-independent stability condition. To bypass direct time-domain kernel construction, we derive the DSSM transfer function and compute kernels in the frequency domain, using a kernel contour shift to suppress aliasing and recover accurate FFT training. Empirically, DSSMs substantially improve targeted delayed-retrieval tasks while outperforming S4D on most standard sequence metrics and remaining close on the others.

Spectral embedding methods are widely used for dimensionality reduction and clustering of high-dimensional datasets with intrinsic low-dimensional structures. Although many datasets of practical interest exhibit invariance under symmetries such as rotations, standard spectral embedding methods do not account for this, treating symmetry-related data points as unrelated. Our approach to this problem is to incorporate the symmetries directly into the affinity kernels used for spectral embedding. We analyze the case of a Riemannian data manifold $M$ with symmetries given by a compact Lie group~$G$ and prove that, under suitable conditions, graph Laplacians constructed from three types of invariant kernels converge pointwise to explicit second-order differential operators on the quotient space $M/G$. Our analysis implies improved convergence rates, as the effective dimension drops according to the dimension of the group. We validate our approach on datasets with $\mathrm{SO}(2)$ or $\mathrm{SO}(3)$ symmetry, and show that $G$-invariant spectral embedding recovers the intrinsic geometry of the data, in contrast to standard spectral embedding, which fails to do so even in the limit of infinite data.

A learning-based physics-constrained neural kernel for sound field estimation is proposed. Sound field estimation aims to estimate the spatial distribution of an acoustic field from a discrete set of microphone measurements, which have a wide range of applications. Among existing sound field estimation methods, kernel-regression-based methods offer a flexible and principled framework for incorporating physical constraints and allow inference through linear operation. It is also possible to adapt the kernel function to the target acoustic environment by representing the directional weighting function as an implicit neural representation (INR) and optimizing hyperparameters using measurements. However, the kernel function is generally optimized for single snapshot measurements of the microphones, which can lead to strong overfitting and poor generalization. We propose a source-position-dependent INR for the directional weighting function, enabling the kernel function to capture common directional patterns and to generalize to unseen source positions in the target acoustic environment. Experimental results indicate that our proposed method outperforms the snapshot-based method by estimating a directional weighting function that matches the directivity of the target sound field.

We study the problem of k-means clustering on large datasets. The state-of-the-art for the problem is given by coresets-based approaches, which build small weighted summaries of the input and derive approximate solutions with rigorous quality guarantees from them. One of the most popular and advanced approaches to derive coresets for k-means is sensitivity sampling. However, sensitivity sampling requires to compute the importance of each input point with respect to the whole dataset over all possible choices of centers. Since the exact computation of such quantities is unfeasible, current approaches work by approximating the sensitivity values. Nevertheless, the runtime of such approaches is still impractical for large datasets. In this work, we propose to reduce the runtime of sensitivity-based approaches for k-means by leveraging predictions to approximate the importance of input points. We first formally prove that current theoretical results on coresets construction via sensitivity sampling hold for coarser approximations of sensitivities compared to the one required by existing approaches. This implies that even fairly noisy predictors can be leveraged for sensitivity-sampling approaches. We then propose a natural predictor, which applies to the common scenario where clustering is performed (over time) on a sequence of datasets from the same problem. We prove that when the datasets in the sequence come from the same (unknown) distribution, centers resulting in a low error on one dataset can be used as predictions for sensitivity sampling in subsequent datasets, with guarantees on their quality. We perform an extensive experimental evaluation showing that our approach significantly improves, in terms of clustering cost vs runtime, over uniform sampling and state-of-the-art sensitivity sampling approaches when applied to sequences of datasets.

Sequential Monte Carlo (SMC) methods are a natural tool for post-hoc conditioning of pretrained generative models, but in many applications the mutation kernels used by the particle system are biased approximations of an ideal Feynman--Kac flow. This paper develops a non-asymptotic error analysis for such SMC samplers. Under forward-smoothing forgetting conditions, we decompose the total error into a kernel bias, measuring the effect of replacing the ideal transition kernels by approximate ones, and a finite-particle Monte Carlo error. Our approach relies on extending local Doeblin-type conditions and Lyapunov drift arguments for Markov kernels to conditional distributions, thereby enabling a principled control of the bias. We then instantiate this general framework for conditional sampling with score-based diffusion models, and derive the first non-asymptotic error bound that jointly controls initialization error, time discretization, and score approximation in the reverse diffusion dynamics as well as finite-particle Monte Carlo error.

In general, an ensemble classifier is more accurate than a single classifier. In this study, we propose an ensemble classifier called the kernel Fisher discriminant analysis forest (KFDA Forest), which is a tree-based ensemble method that applies KFDA. To promote diversity, bootstrap is used, and variable sets are randomly divided into K subsets. KFDA is performed on each subset to increase classification accuracy. KFDA maximizes the distance between classes while minimizing the distance within classes. KFDA can also be applied to classification problems in a nonlinear data structure using the kernel trick because it can transform the input space into a kernel feature space, commonly named a rotation, rather than performing a dimensionality reduction. Because new feature axes and KFDA projections are parallel, decision trees are used as a base classifier. To compare the proposed method with existing ensemble methods, we apply these to real datasets from the UCI and KEEL repositories.

Despite their strong general capabilities, large language models (LLMs) often remain unreliable when outputs must be numerically precise. A key reason is the training objective: standard cross-entropy treats numeric tokens as unstructured categories and ignores the metric structure of their values. We address this mismatch with Smooth Maximum Mean Discrepancy (SMMD), which builds on the classic MMD by incorporating value-distance kernels over numeric tokens and graph-based smoothness. With this kernel defined over a numeric sub-vocabulary, SMMD aligns the predicted numeric distribution to the target via kernel matching and smooths the prediction-target residual over the induced kernel graph to encourage local consistency. We evaluate SMMD on four numeric-target tasks: mathematical reasoning, arithmetic calculation, clock-time recognition, and chart question answering, across multiple open-weight LLM and VLM backbones. SMMD consistently improves accuracy over both cross-entropy and recent numeric-target losses; analyses show complementary effects between MMD and smoothness and underscore the importance of distance-based kernel design. Code is available at https://github.com/Zuozhuo/smmd-loss.

Kernel methods requiring matrix inversion -- particularly Least-Squares Twin Support Vector Machines (LSTSVM) -- suffer from exponential eigenvalue decay in their system matrices, producing severely ill-conditioned problems where standard Tikhonov regularization applies uniform damping regardless of eigenvector reliability. We propose Differential Spectral Damping (DSD), a regularization formula that adapts its penalty to localized eigengap structure: preserving eigenvectors with large spectral gaps (reliable per Davis-Kahan perturbation theory) while aggressively suppressing those with small gaps (directionally corrupted beyond recovery). We motivate DSD through a principled design procedure grounded in the Davis-Kahan $\sin(Θ)$ theorem, systematically deriving the requirements for a reliability-aware damping function and selecting the exponential form for its smoothness, differentiability, and natural saturation properties. Through rigorous paired testing with fairly optimized baselines (including gradient-optimized Tikhonov receiving equal optimization opportunity), we demonstrate that DSD improves LSTSVM classification accuracy by +4.8 percentage points on real-world GINA ($d=970$, Cohen's $d = 4.49$, $p < 0.0001$), +10.4 percentage points at $d=200$, and +2.6 percentage points on Madelon ($d=500$) -- all using only principled spectral initialization while Tikhonov receives grid search. For pre-image reconstruction on manifold data, DSD ties Tikhonov at high perturbation noise ($p=0.99$) but slightly underperforms at lower noise levels; both reduce naive inversion error by $66\times$. We characterize the precise operating regime ($d \geq 100$, condition number $> 10^3$) and document where simpler methods suffice, providing practitioners with clear deployment guidance.

We introduce a semi-parametric framework for nonlinear system identification, which decouples discrepancy functions from physics-based components. Orthogonal Gaussian process regression balances sparse parameter selection (the white box) with discrepancy learning (the black box) to produce interpretable models from incomplete physics.

Recent quantum vision models-quantum vision transformers and quantum convolutional networks-report two striking but unexplained empirical phenomena: (i) ansatze with more, or more uniformly distributed, entanglement generalize better, and (ii) injecting quantum noise can improve test accuracy rather than degrade it. These observations are currently treated as curiosities, discovered by grid search and explained, if at all, by hand. We show that both are manifestations of a single, measurable quantity: the \emph{effective dimension} $d_{\rm eff}$ of the (noise-shaped) quantum feature kernel. Working primarily with quantum-kernel vision models-a quantum feature map read out by a kernel classifier-we give a spectral account in which entanglement structure and quantum noise are two knobs that move $d_{\rm eff}$; in an overfitting regime, contracting $d_{\rm eff}$ acts as ridge-like regularization. We analyze the mechanism: an \emph{exact} decomposition of the depolarized kernel $K_p=(1-p)^2K+\tfrac{p(2-p)}{D}\mathbf{1}\mathbf{1}^\top$ with $d_{\rm eff}(K_p)\to1$, a contraction result (and its boundary) for amplitude damping, a kernel-machine capacity bound, and a capacity/alignment risk decomposition; the monotone contraction operative in our entangled experiments is verified empirically, not proven in general. Along the one-parameter depolarizing family the collapse is instead exact by construction; we use it only to confirm the kernel decomposition to machine precision and at up to $12$ qubits, not as evidence for $d_{\rm eff}$. Amplitude damping contracts $d_{\rm eff}$ and lifts test accuracy by up to $+13\%$ along an inverted-U sweet spot; the effect's sign flips between the over- and under-fitting regimes; noise injection matches an explicit spectral-filtering frontier. Our results organize two reported anecdotes into a single measurable principle for designing quantum-vision models.

Selecting a small, diverse, high-quality subset from a massive pool of candidates is a recurring primitive in modern machine learning -- data curation and coreset selection for training and fine-tuning large models, active-learning batch acquisition, prompt and exemplar selection for in-context learning, retrieval diversification, and experimental design. Determinantal Point Processes (\DPP s) give a principled, well-calibrated notion of diversity for this task, but their \emph{MAP} objective -- pick a size-$k$ subset $S$ maximizing $\logdet(L_S)$ -- is NP-hard, and the standard greedy and sampling algorithms scale superlinearly in the ground-set size $n$. This cost is prohibitive precisely in the data-centric regime where diversity matters most, where $n$ ranges over millions to billions of candidate examples, features, or embeddings. We recast \DPP-MAP as a continuous optimization problem over the Stiefel manifold, and show that its first-order optimality conditions form a \emph{Nonlinear Eigenvalue Problem with eigenvector dependency} (\NEPv) of a previously unstudied form. This \NEPv\ admits a self-consistent field (\SCF) iteration with a spectral-gap-based local contraction guarantee, giving a principled iterative solver where the diversity objective drives an eigenvector-dependent operator. The resulting algorithm, \OurMethod, requires only matrix-vector products with the kernel and runs in time $O\!\big((ndk+nk^2)\,t\big)$ for a small number of iterations $t$, scaling near-linearly in $n$ and integrating directly with low-rank and feature-map kernels common in ML. This paper focuses on the relaxation, solver, and scaling analysis; full real-data benchmarking is left to a planned empirical study.

A recent line of work has reframed individual decision trees as linear models on engineered features associated with their splits, opening routes for oracle inequalities and feature-importance reinterpretation, but leaving open the question of what unified geometric object a forest induces when one indexes its feature map by nodes rather than by splits. The present paper studies that object. KPP indexes the feature map by the nodes of the forest, weighted by a path metric that turns each coordinate into a component of a squared-Euclidean path-isometric embedding. KPP unifies four pillars under a single node-indexed representation whose Gram is non-diagonal and carries a metric: prediction, exact additive attribution, deterministic Lipschitz robust radius in the KPP metric, and uniform Rademacher risk bounds for regression and classification under fixed, honest, or cross-fit conditioning. All probabilistic guarantees are conditional on the representation and are stated under three explicit conditioning regimes; the robust-radius guarantee is deterministic in the KPP metric rather than in a norm on the raw input. Conjectured fast-rate refinements for both regression and classification are stated as open problems and are not claimed as theorems.

Pairwise learning is a specialized form of supervised learning that focuses on predicting outcomes for pairs of objects. In this work, we introduce SPaiK, a new scalable kernel learning method tailored for pairwise settings. Our approach preserves the expressive power of kernel methods while substantially reducing computational and memory requirements. The key innovation is the stochastic generalized vec trick (sGVT), a stochastic extension of the sparse Kronecker product multiplication algorithm, which enables efficient large-scale training with pairwise kernels. By incorporating sGVT, SPaiK makes it possible to apply kernel-based pairwise learning to datasets of a size previously out of reach. We evaluate the performance of SPaiK on seven real-world drug-target affinity datasets and compare the results with state-of-the-art methods in pairwise learning.

Despite its importance to applications in protein design, predicting protein properties like binding affinity and thermostability from sparse experimental data remains a significant challenge. Accordingly, we introduce a class of sequence kernels that exploit evolutionary substitution matrices as well as local linearity and demonstrate that the resulting Gaussian processes provide data-efficient models of protein property landscapes, frequently outperforming alternatives that rely on foundation model embeddings. Furthermore--by learning what are in effect structure-aware substitution matrices--we show that our kernels can readily incorporate structural information from foundation models. We demonstrate that these structure-conditioned kernels are well suited to multi-task learning across multiple protein property landscapes and can decisively outperform local supervised learning methods.

We propose a fast and correspondence-free local point cloud registration method that leverages geometric surface structure and reproducing kernel Hilbert space (RKHS) embeddings. The method represents point clouds as continuous functions with point-wise anisotropic kernels that encode local geometry. This formulation improves alignment along surface normals while relaxing alignment along tangential directions. To solve the resulting registration problem, we propose a second-order on-manifold optimization scheme with approximate Riemannian Hessians, achieving a speedup of up to 10x over the first-order solvers used in prior correspondence-free RKHS-based methods. We demonstrate improved frame-to-frame LiDAR and RGB-D tracking accuracy across diverse indoor and outdoor datasets. On a LiDAR tracking registration task in the driving domain, we achieve a reduction of $>55\%$ in both translational and rotational drift in challenging feature-sparse environments. On object registration benchmarks, we show improved robustness over ICP-based methods and further gains when refining global initialization, particularly under moderate misalignment.

This methodological study analyzes the effects of collinearity, effective dimensionality, and cluster stability in a 2023 study of US airline profit cycles from 1995 to 2020 by Renold et al., which uses k-means clustering, principal component analysis, and system dynamic modelling.We replicate their clustering experiment in three spaces -- the original 7-dim. raw-variable space, a 3-dim. PC score space, and a 4-dim. PC score space using their dataset. We show that the six-cluster taxonomy is geometrically robust: k-means in 3-PC space produces bit-for-bit identical cluster assignments relative to 7D raw space. As a nonlinearity check we apply kernel PCA under six kernels spanning three families plus a linear baseline. The kernels confirm an intrinsically linear manifold with no detectable curvature. The silhouette criterion reveals that the dataset structurally supports only three clusters, not six. Collinearity in the raw 7D space suppresses the silhouette signal. A kernel ridge regression check confirms no nonlinear accuracy gain over linear ridge once the COVID19 year is excluded. Together, these results argue for clustering on PC scores rather than raw variables in collinearity-prone panel data.

Compositional priors describe the generic properties of layered functions in deep Bayesian models, where deep neural networks with random weights are a canonical example.In the wide-network limit, the prior is a Gaussian process with a depth-dependent kernel, and its behaviour as depth grows has been extensively studied through this kernel. Here, we study another case, where each layer itself is a vector valued Gaussian process, and our aim is similarly to understand the limiting behaviour of the prior as depth grows. Previous GP work has established that for the RBF kernel and a certain range of bandwidths $r$, the prior degenerates in the limit, converging to the set of constant functions -- which is not useful as a probabilistic model. In this paper we establish several new results. First, we identify a sharp bandwidth threshold $r_c(d) = Θ(\sqrt{d})$ above which the limit is degenerate, strengthening the earlier bounds. Second, and more importantly, we show that for $r$ below the threshold $r_c(d)$ the prior converges to a limit distribution $π_{\bar{Z}}$. We also prove that these distributions are non-degenerate and non-Gaussian, with non-vanishing dependence between coordinates. In contrast to the previously known degenerate regime, deep Gaussian process priors can therefore admit non-trivial limits. Empirically, we verify the threshold across a range of dimensions $d$, and demonstrate a complex multimodal behaviour of the limit distributions $π_{\bar{Z}}$ -- a regime that becomes increasingly narrow with $d$ and would be hard to identify without knowing the threshold.