Kernel Mean Embeddings

Estimating integrals of black-box, high-dimensional functions, from expectations and kernel mean embeddings to the softmax kernel in self-attention, is a basic subroutine in machine learning. Rank-1 lattice rules suit this setting: they query the integrand only at a fixed point set and need no gradients. When the $n$ points serve as a design matrix $X\in\mathbb{R}^{n\times d}$ for a feature map, however, computing $Ψ(X)^\top v$ or $Ψ(X)w$ for an elementwise nonlinearity $Ψ$ costs $O(nd)$ time and memory for any standard quasi-Monte Carlo point set. We study subgroup rank-1 lattices, whose Korobov generator $(1,t,\dots,t^{d-1})$ uses a scalar $t$ of fixed multiplicative order $m$. Splitting $\mathbb{F}_n^\times$ into cosets of $\langle t\rangle$ reduces both maps to short cyclic correlations evaluated by FFT, giving exact results for arbitrary $Ψ$ in $O(n\log m)$ time and $O(n)$ memory, without forming $X$. Since fixing $m$ falls outside classical component-by-component theory, we prove convergence directly: via resultants with the cyclotomic polynomial $Φ_m$, the squared worst-case error in the Korobov space decays as $O(n^{-(α-1)/(m-1)})$ for prime $m\ge d+1$, and this threshold is exact. Using the splitting of $n$ in $\mathbb{Q}(ζ_m)$, averaging over the $m-1$ admissible generators improves the constant by a factor $Θ(m-1)$. Empirically, the subgroup lattice beats Gaussian and orthogonal random features and scrambled Sobol' and Halton points in 49 of 54 synthetic kernel-estimation settings and all 45 softmax-attention settings on nine real datasets, and builds a sample set with $d=2048$, $n\approx4.1\times10^7$ in 2.3 ms.

The goal of this paper is certifying safety of dynamical systems subject to uncertainty. Existing approaches use trajectory data to estimate transition probabilities, and compute safety probabilities recursively via dynamic programming (DP). This recursion may lead to compounding errors in the certified safety probability, thus collapsing to a vacuous lower bound for growing horizons $T$. We propose a kernel embedding framework that treats safety certification as a classification problem on trajectory data, directly estimating the $T$-step safety probability without recursion. We show that the framework subsumes well-established approaches from the literature (e.g., barrier certificates, robust Markov models) as special cases, and allows us to go beyond their limitations. As the main consequence, it bypasses compounding error across the horizon and enables certification for systems with non-Markovian dynamics. We demonstrate that direct estimators remain stable independent of the certification horizon and in the non-Markovian setting, whilst DP-based certificates silently go unsound -- confirmed in simulation on a neural-controlled quadrotor.

Modern datasets across many disciplines increasingly consist of time-evolving, potentially infinite-dimensional random objects, such as dynamic functional data, which are naturally modeled in Hilbert spaces. In these settings, characterizing probability measures, for example, through densities, can be ill-defined or technically challenging. Motivated by clustering applications, we propose a Gaussian mixture framework for Hilbert-space-valued data based on kernel mean embeddings and develop efficient optimization algorithms for estimation. We establish theoretical guarantees showing that the proposed algorithm is well defined and that the model yields a dense class of approximations in infinite-dimensional spaces. We evaluate the framework through extensive experiments on diverse structures and data geometries, including $L^2$-functional data and random graphs in Laplacian spaces arising in modern medical applications.

Comparing conditional distributions is a fundamental challenge in statistics and machine learning, with applications across a wide range of domains. While proposed methods for measuring discrepancies using kernel embeddings of distributions in a reproducing kernel Hilbert space (RKHS) provide powerful non-parametric techniques, the existing literature remains fragmented and lacks a unified theoretical treatment. This paper addresses this gap by establishing a coherent framework for studying kernel-based methods to measure divergence between conditional distributions through what we refer to as conditional maximum mean discrepancy (CMMD). The CMMD consists of a family of metrics which we call levels, with three special cases each using a different type of RKHS embedding: CMMD$_0$ (conditional mean operators), CMMD$_1$ (conditional mean embeddings), and CMMD$_2$ (joint mean embeddings). We additionally introduce a general level $s$ CMMD, clarifying the required assumptions, and establishing mathematical connections between the levels through the lens of operator-based smoothing. In addition to reviewing previously proposed estimators, we introduce a novel doubly robust estimator for the CMMD that maintains consistency provided at least one of the underlying models is correctly specified. We provide numerical experiments demonstrating that the CMMD effectively captures complex conditional dependencies for statistical testing.

Bregman divergences play a pivotal role in statistics, machine learning and computational information geometry. Particularly in the context of machine learning, they are central to clustering, exponential families, parameter estimation and optimisation, among other things. Despite this, the full toolkit of Hilbert spaces and in particular reproducing kernel Hilbert spaces have not been systematically developed and applied to functional Bregman divergences, where points are functions rather than finite-dimensional parameter vectors. While other types of functional Bregman divergences have been studied, these are typically in a Banach space rather than more directly aligned with kernel methods and Hilbert-space geometry commonly used in machine learning. We consider functional Bregman divergences on a Hilbert space, where the self-dual pairing and Riesz representer afford us particularly convenient calculus. Further specialising Bregman generators as a composition involving a kernel mean embedding makes such divergences easy to estimate. We discuss applications in clustering, universal estimation, robust estimation and generative modelling, and contrast our approach with other types of Bregman divergences.

In this study, we propose an enhancement to the similarity computation mechanism in multimodal contrastive pretraining frameworks such as CLIP. Prior theoretical research has demonstrated that the optimal similarity metrics between paired modalities should correspond to the pointwise mutual information (PMI) between the two modalities. However, the current implementations of CLIP and its variants fail to fully utilize the underlying linear structure of PMI. We therefore propose KME-CLIP, which leverages this structure through the inner product in a reproducing kernel Hilbert space (RKHS). We theoretically prove that, under our assumptions, the KME-CLIP similarity can bring the contrastive loss arbitrarily close to its optimal value, which is attained by PMI, as the size of the point set grows, and we empirically evaluate KME-CLIP against CLIP and its kernel-based variants across several retrieval and classification tasks.

Large Language Models (LLMs) often hallucinate, limiting their reliability in sensitive applications. In black-box settings, several self-consistency-based techniques have been proposed for hallucination detection. We empirically show that these methods perform nearly as well as a supervised (black-box) oracle, leaving limited room for further gains within this paradigm. To address this limitation, we explore cross-model consistency checking between the target model and an additional verifier LLM. With this extra information, we observe improved oracle performance compared to purely self-consistency-based methods. We then propose a budget-friendly, two-stage detection algorithm that calls the verifier model only for a subset of cases. It dynamically switches between self-consistency and cross-consistency based on an uncertainty interval of the self-consistency classifier. We provide a geometric interpretation of consistency-based hallucination detection methods through the lens of kernel mean embeddings, offering deeper theoretical insights. Extensive experiments on QA-style hallucination detection benchmarks show that this approach maintains high detection performance while significantly reducing computational cost.

We endeavour to estimate numerous multi-dimensional means of various probability distributions on a common space based on independent samples. Our approach involves forming estimators through convex combinations of empirical means derived from these samples. We introduce two strategies to find appropriate data-dependent convex combination weights: a first one employing a testing procedure to identify neighbouring means with low variance, which results in a closed-form plug-in formula for the weights, and a second one determining weights via minimization of an upper confidence bound on the quadratic risk. Through theoretical analysis, we evaluate the improvement in quadratic risk offered by our methods compared to the empirical means. Our analysis focuses on a dimensional asymptotics perspective, showing that our methods asymptotically approach an oracle (minimax) improvement as the effective dimension of the data increases. We demonstrate the efficacy of our methods in estimating multiple kernel mean embeddings through experiments on both simulated and real-world datasets.