A Hilbert space embedding for probability measures has recently been proposed, wherein any probability measure is represented as a mean element in a reproducing kernel Hilbert space (RKHS). Such an embedding has found applications in homogeneity testing, independence testing, dimensionality reduction, etc., with the requirement that the reproducing kernel is characteristic, i.e., the embedding is injective.
In this paper, we generalize this embedding to finite signed Borel measures, wherein any finite signed Borel measure is represented as a mean element in an RKHS. We show that the proposed embedding is injective if and only if the kernel is universal. This therefore, provides a novel characterization of universal kernels, which are proposed in the context of achieving the Bayes risk by kernel-based classification/regression algorithms. By exploiting this relation between universality and the embedding of finite signed Borel measures into an RKHS, we establish the relation between universal and characteristic kernels.
Simons Institute for the Theory of Computing, University of California, Berkeley（加州大学伯克利分校西蒙斯理论计算研究所）；Department of Statistics and Data Science, Yale University（耶鲁大学统计与数据科学系）
We prove that the reproducing kernel Hilbert spaces (RKHS) of a deep neural tangent kernel and the Laplace kernel include the same set of functions, when both kernels are restricted to the sphere $\mathbb{S}^{d-1}$. Additionally, we prove that the exponential power kernel with a smaller power (making the kernel less smooth) leads to a larger RKHS, when it is restricted to the sphere $\mathbb{S}^{d-1}$ and when it is defined on the entire $\mathbb{R}^d$.
Regularized approaches have been successfully applied to linear system identification in recent years. Many of them model unknown impulse responses exploiting the so called Reproducing Kernel Hilbert spaces (RKHSs) that enjoy the notable property of being in one-to-one correspondence with the class of positive semidefinite kernels. The necessary and sufficient condition for a RKHS to be stable, i.e. to contain only BIBO stable linear dynamic systems, has been known in the literature at least since 2006. However, an open question still persists and concerns the equivalence of such condition wit…
Department of Electrical Engineering, Stanford University（斯坦福大学电气工程系）；Department of Statistics, University of California, Berkeley（加州大学伯克利分校统计系）；Department of Statistics, Stanford University（斯坦福大学统计系）；Google Research, Brain Team（谷歌研究院大脑团队）
For a certain scaling of the initialization of stochastic gradient descent (SGD), wide neural networks (NN) have been shown to be well approximated by reproducing kernel Hilbert space (RKHS) methods. Recent empirical work showed that, for some classification tasks, RKHS methods can replace NNs without a large loss in performance. On the other hand, two-layers NNs are known to encode richer smoothness classes than RKHS and we know of special examples for which SGD-trained NN provably outperform RKHS. This is true even in the wide network limit, for a different scaling of the initialization. How…
Consider the problem: given the data pair $(\mathbf{x}, \mathbf{y})$ drawn from a population with $f_*(x) = \mathbf{E}[\mathbf{y} | \mathbf{x} = x]$, specify a neural network model and run gradient flow on the weights over time until reaching any stationarity. How does $f_t$, the function computed by the neural network at time $t$, relate to $f_*$, in terms of approximation and representation? What are the provable benefits of the adaptive representation by neural networks compared to the pre-specified fixed basis representation in the classical nonparametric literature? We answer the above qu…
We consider the problem of optimising functions in the reproducing kernel Hilbert space (RKHS) of a Matérn kernel with smoothness parameter $ν$ over the domain $[0,1]^d$ under noisy bandit feedback. Our contribution, the $π$-GP-UCB algorithm, is the first practical approach with guaranteed sublinear regret for all $ν>1$ and $d \geq 1$. Empirical validation suggests better performance and drastically improved computational scalablity compared with its predecessor, Improved GP-UCB.
In this work, we develop and study an empirical projection operator scheme for solving nonparametric regression problems. This scheme is based on an approximate projection of the regression function over a suitable reproducing kernel Hilbert space (RKHS). The RKHS considered in this paper are generated by the Mercer kernels given by the Legendre Christoffel-Darboux and convolution Sinc kernels. We provide error and convergence analysis of the proposed scheme under the assumption that the regression function belongs to some suitable functional spaces. We also consider the popular RKHS regulariz…
KU Leuven（鲁汶大学）；Fudan University（复旦大学）；Shanghai Jiao Tong University（上海交通大学）
This paper generalizes regularized regression problems in a hyper-reproducing kernel Hilbert space (hyper-RKHS), illustrates its utility for kernel learning and out-of-sample extensions, and proves asymptotic convergence results for the introduced regression models in an approximation theory view. Algorithmically, we consider two regularized regression models with bivariate forms in this space, including kernel ridge regression (KRR) and support vector regression (SVR) endowed with hyper-RKHS, and further combine divide-and-conquer with Nyström approximation for scalability in large sample cas…
Reproducing kernel Hilbert spaces (RKHSs) are key spaces for machine learning that are becoming popular also for linear system identification. In particular, the so-called stable RKHSs can be used to model absolutely summable impulse responses. In combination e.g. with regularized least squares they can then be used to reconstruct dynamic systems from input-output data. In this paper we provide new structural properties of stable RKHSs. The relation between stable kernels and other fundamental classes, like those containing absolutely summable or finite-trace kernels, is elucidated. These insi…
Given a reproducing kernel Hilbert space H of real-valued functions and a suitable measure mu over the source space D (subset of R), we decompose H as the sum of a subspace of centered functions for mu and its orthogonal in H. This decomposition leads to a special case of ANOVA kernels, for which the functional ANOVA representation of the best predictor can be elegantly derived, either in an interpolation or regularization framework. The proposed kernels appear to be particularly convenient for analyzing the e ffect of each (group of) variable(s) and computing sensitivity indices without recur…
Kernel methods are powerful tools to capture nonlinear patterns behind data. They implicitly learn high (even infinite) dimensional nonlinear features in the Reproducing Kernel Hilbert Space (RKHS) while making the computation tractable by leveraging the kernel trick. Classic kernel methods learn a single layer of nonlinear features, whose representational power may be limited. Motivated by recent success of deep neural networks (DNNs) that learn multi-layer hierarchical representations, we propose a Stacked Kernel Network (SKN) that learns a hierarchy of RKHS-based nonlinear features. SKN int…
An extension of reproducing kernel Hilbert space (RKHS) theory provides a new framework for modeling functional regression models with functional responses. The approach only presumes a general nonlinear regression structure as opposed to previously studied linear regression models. Generalized cross-validation (GCV) is proposed for automatic smoothing parameter estimation. The new RKHS estimate is applied to both simulated and real data as illustrations.
Mahidol University（玛希隆大学）；Idiap Research Institute（Idiap研究所）；University of Bern（伯尔尼大学）；Centre of Excellence in Mathematics（数学卓越中心）
We focus on kernel methods for set-valued inputs and their application to Bayesian set optimization, notably combinatorial optimization. We investigate two classes of set kernels that both rely on Reproducing Kernel Hilbert Space embeddings, namely the ``Double Sum'' (DS) kernels recently considered in Bayesian set optimization, and a class introduced here called ``Deep Embedding'' (DE) kernels that essentially consists in applying a radial kernel on Hilbert space on top of the canonical distance induced by another kernel such as a DS kernel. We establish in particular that while DS kernels ty…
We present DARTR: a Data Adaptive RKHS Tikhonov Regularization method for the linear inverse problem of nonparametric learning of function parameters in operators. A key ingredient is a system intrinsic data-adaptive (SIDA) RKHS, whose norm restricts the learning to take place in the function space of identifiability. DARTR utilizes this norm and selects the regularization parameter by the L-curve method. We illustrate its performance in examples including integral operators, nonlinear operators and nonlocal operators with discrete synthetic data. Numerical results show that DARTR leads to an …
Universita’ degli Studi di Genova（热那亚大学）；University of Stuttgart（斯图加特大学）；Massachusetts Institute of Technology（麻省理工学院）；Istituto Italiano di Tecnologia（意大利理工学院）
We study reproducing kernel Hilbert spaces (RKHS) on a Riemannian manifold. In particular, we discuss under which condition Sobolev spaces are RKHS and characterize their reproducing kernels. Further, we introduce and discuss a class of smoother RKHS that we call diffusion spaces. We illustrate the general results with a number of detailed examples.
Under mild assumptions on the kernel, we obtain the best known error rates in a regularized learning scenario taking place in the corresponding reproducing kernel Hilbert space (RKHS). The main novelty in the analysis is a proof that one can use a regularization term that grows significantly slower than the standard quadratic growth in the RKHS norm.
This article studies global testing of the slope function in functional linear regression model in the framework of reproducing kernel Hilbert space. We propose a new testing statistic based on smoothness regularization estimators. The asymptotic distribution of the testing statistic is established under null hypothesis. It is shown that the null asymptotic distribution is determined jointly by the reproducing kernel and the covariance function. Our theoretical analysis shows that the proposed testing is consistent over a class of smooth local alternatives. Despite the generality of the method…
Kernel methods have been among the most popular techniques in machine learning, where learning tasks are solved using the property of reproducing kernel Hilbert space (RKHS). In this paper, we propose a novel data analysis framework with reproducing kernel Hilbert $C^*$-module (RKHM), which is another generalization of RKHS than vector-valued RKHS (vv-RKHS). Analysis with RKHMs enables us to deal with structures among variables more explicitly than vv-RKHS. We show the theoretical validity for the construction of orthonormal systems in Hilbert $C^*$-modules, and derive concrete procedures for …
University of Oxford（牛津大学）；Microsoft Research Cambridge（微软剑桥研究院）
Feature attribution for kernel methods is often heuristic and not individualised for each prediction. To address this, we turn to the concept of Shapley values~(SV), a coalition game theoretical framework that has previously been applied to different machine learning model interpretation tasks, such as linear models, tree ensembles and deep networks. By analysing SVs from a functional perspective, we propose \textsc{RKHS-SHAP}, an attribution method for kernel machines that can efficiently compute both \emph{Interventional} and \emph{Observational Shapley values} using kernel mean embeddings o…
A nonparametric kernel-based method for realizing Bayes' rule is proposed, based on representations of probabilities in reproducing kernel Hilbert spaces. Probabilities are uniquely characterized by the mean of the canonical map to the RKHS. The prior and conditional probabilities are expressed in terms of RKHS functions of an empirical sample: no explicit parametric model is needed for these quantities. The posterior is likewise an RKHS mean of a weighted sample. The estimator for the expectation of a function of the posterior is derived, and rates of consistency are shown. Some representativ…
Based on the theories of sliced inverse regression (SIR) and reproducing kernel Hilbert space (RKHS), a new approach RDSIR (RKHS-based Double SIR) to nonlinear dimension reduction for survival data is proposed and discussed. An isometrically isomorphism is constructed based on RKHS property, then the nonlinear function in the RKHS can be represented by the inner product of two elements which reside in the isomorphic feature space. Due to the censorship of survival data, double slicing is used to estimate weight function or conditional survival function to adjust for the censoring bias. The suf…
We study quadrature rules for functions from an RKHS, using nodes sampled from a determinantal point process (DPP). DPPs are parametrized by a kernel, and we use a truncated and saturated version of the RKHS kernel. This link between the two kernels, along with DPP machinery, leads to relatively tight bounds on the quadrature error, that depends on the spectrum of the RKHS kernel. Finally, we experimentally compare DPPs to existing kernel-based quadratures such as herding, Bayesian quadrature, or leverage score sampling. Numerical results confirm the interest of DPPs, and even suggest faster r…
University of Seville（塞维利亚大学）；University Carlos III de Madrid（马德里卡洛斯三世大学）
Usually, complex-valued RKHS are presented as an straightforward application of the real-valued case. In this paper we prove that this procedure yields a limited solution for regression. We show that another kernel, here denoted as pseudo kernel, is needed to learn any function in complex-valued fields. Accordingly, we derive a novel RKHS to include it, the widely RKHS (WRKHS). When the pseudo-kernel cancels, WRKHS reduces to complex-valued RKHS of previous approaches. We address the kernel and pseudo-kernel design, paying attention to the kernel and the pseudo-kernel being complex-valued. In …
Despite the fundamental nature of the inhomogeneous Poisson process in the theory and application of stochastic processes, and its attractive generalizations (e.g. Cox process), few tractable nonparametric modeling approaches of intensity functions exist, especially when observed points lie in a high-dimensional space. In this paper we develop a new, computationally tractable Reproducing Kernel Hilbert Space (RKHS) formulation for the inhomogeneous Poisson process. We model the square root of the intensity as an RKHS function. Whereas RKHS models used in supervised learning rely on the so-call…
We study the problem of estimating linear response statistics under external perturbations using time series of unperturbed dynamics. Based on the fluctuation-dissipation theory, this problem is reformulated as an unsupervised learning task of estimating a density function. We consider a nonparametric density estimator formulated by the kernel embedding of distributions with "Mercer-type" kernels, constructed based on the classical orthogonal polynomials defined on non-compact domains. While the resulting representation is analogous to Polynomial Chaos Expansion (PCE), the connection to the re…
McGill University, Department of Mathematics and Statistics（麦吉尔大学数学与统计学系）；Université Marie et Louis Pasteur, CNRS, LmB (UMR 6623)（玛丽·路易斯·帕斯特大学、法国国家科学研究中心、LmB（UMR 6623））
Smoothing Spline ANOVA (SS-ANOVA) models in reproducing kernel Hilbert spaces (RKHS) provide a very general framework for data analysis, modeling and learning in a variety of fields. Discrete, noisy scattered, direct and indirect observations can be accommodated with multiple inputs and multiple possibly correlated outputs and a variety of meaningful structures. The purpose of this paper is to give a brief overview of the approach and describe and contrast a series of applications, while noting some recent results.
We study the approximation properties of random ReLU features through their reproducing kernel Hilbert space (RKHS). We first prove a universality theorem for the RKHS induced by random features whose feature maps are of the form of nodes in neural networks. The universality result implies that the random ReLU features method is a universally consistent learning algorithm. We prove that despite the universality of the RKHS induced by the random ReLU features, composition of functions in it generates substantially more complicated functions that are harder to approximate than those functions si…
University of Georgia（佐治亚大学）；Korea Advanced Institute of Science and Technology（韩国科学技术院）
Compositional data, such as human gut microbiomes, consist of non-negative variables whose only the relative values to other variables are available. Analyzing compositional data such as human gut microbiomes needs a careful treatment of the geometry of the data. A common geometrical understanding of compositional data is via a regular simplex. Majority of existing approaches rely on a log-ratio or power transformations to overcome the innate simplicial geometry. In this work, based on the key observation that a compositional data are projective in nature, and on the intrinsic connection betwe…
NTT Network Service Systems Laboratories, NTT Corporation（NTT网络服务系统实验室，NTT公司）；Graduate School of Science and Technology, Keio University（庆应义塾大学科学与技术研究生院）；Center for Data Science, Ehime University（爱媛大学数据科学中心）；Center for Advanced Intelligence Project, RIKEN（理化学研究所高级智能项目中心）；Faculty of Science and Technology, Keio University（庆应义塾大学科学与技术学部）
Kernel methods have been among the most popular techniques in machine learning, where learning tasks are solved using the property of reproducing kernel Hilbert space (RKHS). In this paper, we propose a novel data analysis framework with reproducing kernel Hilbert $C^*$-module (RKHM) and kernel mean embedding (KME) in RKHM. Since RKHM contains richer information than RKHS or vector-valued RKHS (vvRKHS), analysis with RKHM enables us to capture and extract structural properties in such as functional data. We show a branch of theories for RKHM to apply to data analysis, including the representer…
In this paper, we present a unified approach to function approximation in reproducing kernel Hilbert spaces (RKHS) that establishes a previously unrecognized optimality property for several well-known function approximation techniques, such as minimum-norm interpolation, smoothing splines, and pseudo-inverses. We consider the problem of approximating a function belonging to an arbitrary real-valued RKHS on R^d based on approximate observations of the function. The observations are approximate in the sense that the actual observations (i.e., the true function values) are known only to belong to…
The mathematical theory of reproducing kernel Hilbert spaces (RKHS) provides powerful tools for minimum variance estimation (MVE) problems. Here, we extend the classical RKHS based analysis of MVE in several directions. We develop a geometric formulation of five known lower bounds on the estimator variance (Barankin bound, Cramer-Rao bound, constrained Cramer-Rao bound, Bhattacharyya bound, and Hammersley-Chapman-Robbins bound) in terms of orthogonal projections onto a subspace of the RKHS associated with a given MVE problem. We show that, under mild conditions, the Barankin bound (the tightes…
Columbia University（哥伦比亚大学）；Pennsylvania State University（宾夕法尼亚州立大学）
The main contribution of the paper is to show that Gaussian sketching of a kernel-Gram matrix $\boldsymbol K$ yields an operator whose counterpart in an RKHS $\mathcal H$, is a \emph{random projection} operator---in the spirit of Johnson-Lindenstrauss (J-L) lemma. To be precise, given a random matrix $Z$ with i.i.d. Gaussian entries, we show that a sketch $Z\boldsymbol{K}$ corresponds to a particular random operator in (infinite-dimensional) Hilbert space $\mathcal H$ that maps functions $f \in \mathcal H$ to a low-dimensional space $\mathbb R^d$, while preserving a weighted RKHS inner-product…
Kernel Methods for Stochastic Dynamical Systems with Application to Koopman Eigenfunctions: Feynman-Kac Representations and RKHS Approximation
Department of Computing and Mathematical Sciences, Caltech（加州理工学院计算与数学科学系）；The Alan Turing Institute（艾伦·图灵研究所）；Department of Mechanical Engineering, Clemson University（克莱姆森大学机械工程系）
We propose a novel adaptive learning algorithm based on iterative orthogonal projections in the Cartesian product of multiple reproducing kernel Hilbert spaces (RKHSs). The task is estimating/tracking nonlinear functions which are supposed to contain multiple components such as (i) linear and nonlinear components, (ii) high- and low- frequency components etc. In this case, the use of multiple RKHSs permits a compact representation of multicomponent functions. The proposed algorithm is where two different methods of the author meet: multikernel adaptive filtering and the algorithm of hyperplane…
Kernel-based quadrature rules are becoming important in machine learning and statistics, as they achieve super-$\sqrt{n}$ convergence rates in numerical integration, and thus provide alternatives to Monte Carlo integration in challenging settings where integrands are expensive to evaluate or where integrands are high dimensional. These rules are based on the assumption that the integrand has a certain degree of smoothness, which is expressed as that the integrand belongs to a certain reproducing kernel Hilbert space (RKHS). However, this assumption can be violated in practice (e.g., when the i…
We propose a generic spatiotemporal event forecasting method, which we developed for the National Institute of Justice's (NIJ) Real-Time Crime Forecasting Challenge. Our method is a spatiotemporal forecasting model combining scalable randomized Reproducing Kernel Hilbert Space (RKHS) methods for approximating Gaussian processes with autoregressive smoothing kernels in a regularized supervised learning framework. While the smoothing kernels capture the two main approaches in current use in the field of crime forecasting, kernel density estimation (KDE) and self-exciting point process (SEPP) mod…
In this paper, we specify what functions induce the bounded composition operators on a reproducing kernel Hilbert space (RKHS) associated with an analytic positive definite function defined on $\mathbf{R}^d$. We prove that only affine transforms can do so in a pretty large class of RKHS. Our result covers not only the Paley-Wiener space on the real line, studied in previous works, but also much more general RKHSs corresponding to analytic positive definite functions where existing methods do not work. Our method only relies on an intrinsic properties of the RKHSs, and we establish a connection…
A fundamental task in kernel methods is to pick nodes and weights, so as to approximate a given function from an RKHS by the weighted sum of kernel translates located at the nodes. This is the crux of kernel density estimation, kernel quadrature, or interpolation from discrete samples. Furthermore, RKHSs offer a convenient mathematical and computational framework. We introduce and analyse continuous volume sampling (VS), the continuous counterpart -- for choosing node locations -- of a discrete distribution introduced in (Deshpande & Vempala, 2006). Our contribution is theoretical: we prove al…
RIKEN Center for Advanced Intelligence Project（理化学研究所先进智能项目中心）
This work studies the convergence and finite sample approximations of entropic regularized Wasserstein distances in the Hilbert space setting. Our first main result is that for Gaussian measures on an infinite-dimensional Hilbert space, convergence in the 2-Sinkhorn divergence is {\it strictly weaker} than convergence in the exact 2-Wasserstein distance. Specifically, a sequence of centered Gaussian measures converges in the 2-Sinkhorn divergence if the corresponding covariance operators converge in the Hilbert-Schmidt norm. This is in contrast to the previous known result that a sequence of c…
We propose a nonlinear function-on-function regression model where both the covariate and the response are random functions. The nonlinear regression is carried out in two steps: we first construct Hilbert spaces to accommodate the functional covariate and the functional response, and then build a second-layer Hilbert space for the covariate to capture nonlinearity. The second-layer space is assumed to be a reproducing kernel Hilbert space, which is generated by a positive definite kernel determined by the inner product of the first-layer Hilbert space for $X$--this structure is known as the n…
