We present an operator-free, measure-theoretic approach to the conditional mean embedding (CME) as a random variable taking values in a reproducing kernel Hilbert space. While the kernel mean embedding of unconditional distributions has been defined rigorously, the existing operator-based approach of the conditional version depends on stringent assumptions that hinder its analysis. We overcome this limitation via a measure-theoretic treatment of CMEs. We derive a natural regression interpretation to obtain empirical estimates, and provide a thorough theoretical analysis thereof, including universal consistency. As natural by-products, we obtain the conditional analogues of the maximum mean discrepancy and Hilbert-Schmidt independence criterion, and demonstrate their behaviour via simulations.
University of Sydney（悉尼大学）；Data61, CSIRO（联邦科学与工业研究组织数据61研究所）；Australian National University（澳大利亚国立大学）
Conditional kernel mean embeddings are nonparametric models that encode conditional expectations in a reproducing kernel Hilbert space. While they provide a flexible and powerful framework for probabilistic inference, their performance is highly dependent on the choice of kernel and regularization hyperparameters. Nevertheless, current hyperparameter tuning methods predominantly rely on expensive cross validation or heuristics that is not optimized for the inference task. For conditional kernel mean embeddings with categorical targets and arbitrary inputs, we propose a hyperparameter learning …
A nonparametric family of conditional distributions is introduced, which generalizes conditional exponential families using functional parameters in a suitable RKHS. An algorithm is provided for learning the generalized natural parameter, and consistency of the estimator is established in the well specified case. In experiments, the new method generally outperforms a competing approach with consistency guarantees, and is competitive with a deep conditional density model on datasets that exhibit abrupt transitions and heteroscedasticity.
Measuring conditional independence is one of the important tasks in statistical inference and is fundamental in causal discovery, feature selection, dimensionality reduction, Bayesian network learning, and others. In this work, we explore the connection between conditional independence measures induced by distances on a metric space and reproducing kernels associated with a reproducing kernel Hilbert space (RKHS). For certain distance and kernel pairs, we show the distance-based conditional independence measures to be equivalent to that of kernel-based measures. On the other hand, we also show…
Zalando Research（Zalando研究部）；Zalando SE（Zalando股份公司）；Freie Universität Berlin（柏林自由大学）；MPI for Intelligent Systems（智能系统马克斯·普朗克研究所）
We introduce a novel conditional density estimation model termed the conditional density operator (CDO). It naturally captures multivariate, multimodal output densities and shows performance that is competitive with recent neural conditional density models and Gaussian processes. The proposed model is based on a novel approach to the reconstruction of probability densities from their kernel mean embeddings by drawing connections to estimation of Radon-Nikodym derivatives in the reproducing kernel Hilbert space (RKHS). We prove finite sample bounds for the estimation error in a standard density…
Brown University（布朗大学）；National ICT Australia and ANU（澳大利亚国家信息通信技术中心与澳大利亚国立大学）
In this paper we de ne conditional random elds in reproducing kernel Hilbert spaces and show connections to Gaussian Process classi cation. More speci cally, we prove decomposition results for undirected graphical models and we give constructions for kernels. Finally we present e cient means of solving the optimization problem using reduced rank decompositions and we show how stationarity can be exploited e ciently in the optimization process.
Estimation Beyond Data Reweighting: Kernel Method of Moments
Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）；Weierstrass Institute for Applied Analysis and Stochastics（魏尔斯特拉斯应用分析与随机学研究所）；Eidgenössische Technische Hochschule Zürich（苏黎世联邦理工学院）
Under covariate shift, training (source) data and testing (target) data differ in input space distribution, but share the same conditional label distribution. This poses a challenging machine learning task. Robust Bias-Aware (RBA) prediction provides the conditional label distribution that is robust to the worstcase logarithmic loss for the target distribution while matching feature expectation constraints from the source distribution. However, employing RBA with insufficient feature constraints may result in high certainty predictions for much of the source data, while leaving too much uncert…
Zalando Research（扎兰多研究院）；Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）
Transfer operators such as the Perron--Frobenius or Koopman operator play an important role in the global analysis of complex dynamical systems. The eigenfunctions of these operators can be used to detect metastable sets, to project the dynamics onto the dominant slow processes, or to separate superimposed signals. We extend transfer operator theory to reproducing kernel Hilbert spaces and show that these operators are related to Hilbert space representations of conditional distributions, known as conditional mean embeddings in the machine learning community. Moreover, numerical methods to com…
Leibniz Institute for Prevention Research and Epidemiology – BIPS, Bremen, Germany（莱布尼茨预防研究与流行病学研究所 – BIPS，不来梅，德国）；Faculty of Mathematics and Computer Science, University of Bremen, Bremen, Germany（不来梅大学数学与计算机科学学院，不来梅，德国）
In this paper we propose and study a class of simple, nonparametric, yet interpretable measures of conditional dependence between two random variables $Y$ and $Z$ given a third variable $X$, all taking values in general topological spaces. The population version of any of these measures captures the strength of conditional dependence and it is 0 if and only if $Y$ and $Z$ are conditionally independent given $X$, and 1 if and only if $Y$ is a measurable function of $Z$ and $X$. Thus, our measure -- which we call kernel partial correlation (KPC) coefficient -- can be thought of as a nonparametri…
Conditional mean embeddings (CMEs) have proven themselves to be a powerful tool in many machine learning applications. They allow the efficient conditioning of probability distributions within the corresponding reproducing kernel Hilbert spaces (RKHSs) by providing a linear-algebraic relation for the kernel mean embeddings of the respective joint and conditional probability distributions. Both centred and uncentred covariance operators have been used to define CMEs in the existing literature. In this paper, we develop a mathematically rigorous theory for both variants, discuss the merits and p…
We present a new methodology for sufficient dimension reduction (SDR). Our methodology derives directly from the formulation of SDR in terms of the conditional independence of the covariate $X$ from the response $Y$, given the projection of $X$ on the central subspace [cf. J. Amer. Statist. Assoc. 86 (1991) 316--342 and Regression Graphics (1998) Wiley]. We show that this conditional independence assertion can be characterized in terms of conditional covariance operators on reproducing kernel Hilbert spaces and we show how this characterization leads to an $M$-estimator for the central subspac…
Universality of Gaussian-Mixture Reverse Kernels in Conditional Diffusion
Center for Mathematics and Interdisciplinary Sciences, Fudan University（复旦大学数学与交叉科学中心）；Shanghai Institute for Mathematics and Interdisciplinary Sciences (SIMIS)（上海数学与交叉科学研究院（SIMIS））；Northeastern University（东北大学）；Infectious Diseases Division, icddr,b（icddr,b传染病部门）；Rutgers University（罗格斯大学）
Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）
Conditional independence testing is an important problem, especially in Bayesian network learning and causal discovery. Due to the curse of dimensionality, testing for conditional independence of continuous variables is particularly challenging. We propose a Kernel-based Conditional Independence test (KCI-test), by constructing an appropriate test statistic and deriving its asymptotic distribution under the null hypothesis of conditional independence. The proposed method is computationally efficient and easy to implement. Experimental results show that it outperforms other methods, especially …
Current meta-learning approaches focus on learning functional representations of relationships between variables, i.e. on estimating conditional expectations in regression. In many applications, however, we are faced with conditional distributions which cannot be meaningfully summarized using expectation only (due to e.g. multimodality). Hence, we consider the problem of conditional density estimation in the meta-learning setting. We introduce a novel technique for meta-learning which combines neural representation and noise-contrastive estimation with the established literature of conditional…
Much of machine learning relies on comparing distributions with discrepancy measures. Stein's method creates discrepancy measures between two distributions that require only the unnormalized density of one and samples from the other. Stein discrepancies can be combined with kernels to define kernelized Stein discrepancies (KSDs). While kernels make Stein discrepancies tractable, they pose several challenges in high dimensions. We introduce kernelized complete conditional Stein discrepancies (KCC-SDs). Complete conditionals turn a multivariate distribution into multiple univariate distributions…
Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）；Technion, Israel Institute of Technology（以色列理工学院）
We propose to analyse the conditional distributional treatment effect (CoDiTE), which, in contrast to the more common conditional average treatment effect (CATE), is designed to encode a treatment's distributional aspects beyond the mean. We first introduce a formal definition of the CoDiTE associated with a distance function between probability measures. Then we discuss the CoDiTE associated with the maximum mean discrepancy via kernel conditional mean embeddings, which, coupled with a hypothesis test, tells us whether there is any conditional distributional effect of the treatment. Finally, …
This paper addresses the problem of regression to reconstruct functions, which are observed with superimposed errors at random locations. We address the problem in reproducing kernel Hilbert spaces. It is demonstrated that the estimator, which is often derived by employing Gaussian random fields, converges in the mean norm of the reproducing kernel Hilbert space to the conditional expectation and this implies local and uniform convergence of this function estimator. By preselecting the kernel, the problem does not suffer from the curse of dimensionality. The paper analyzes the statistical prop…
CREST（法国 Crest 研究中心）；ENSAE（法国国家统计与经济管理学院）；Facebook AI Research（脸书人工智能研究院）；Université Paris-Dauphine（巴黎多芬大学）；Technion（以色列理工学院）
We propose a new conditional dependence measure and a statistical test for conditional independence. The measure is based on the difference between analytic kernel embeddings of two well-suited distributions evaluated at a finite set of locations. We obtain its asymptotic distribution under the null hypothesis of conditional independence and design a consistent statistical test from it. We conduct a series of experiments showing that our new test outperforms state-of-the-art methods both in terms of type-I and type-II errors even in the high dimensional setting.
The linear conditional expectation (LCE) provides a best linear (or rather, affine) estimate of the conditional expectation and hence plays an important rôle in approximate Bayesian inference, especially the Bayes linear approach. This article establishes the analytical properties of the LCE in an infinite-dimensional Hilbert space context. In addition, working in the space of affine Hilbert--Schmidt operators, we establish a regularisation procedure for this LCE. As an important application, we obtain a simple alternative derivation and intuitive justification of the conditional mean embeddin…
Many relations of scientific interest are nonlinear, and even in linear systems distributions are often non-Gaussian, for example in fMRI BOLD data. A class of search procedures for causal relations in high dimensional data relies on sample derived conditional independence decisions. The most common applications rely on Gaussian tests that can be systematically erroneous in nonlinear non-Gaussian cases. Recent work (Gretton et al. (2009), Tillman et al. (2009), Zhang et al. (2011)) has proposed conditional independence tests using Reproducing Kernel Hilbert Spaces (RKHS). Among these, perhaps …
SZTAKI: Institute for Computer Science and Control（SZTAKI：计算机科学与控制研究所）；Eötvös Loránd Research Network（厄特沃什·罗兰研究网络）
In this paper we suggest two statistical hypothesis tests for the regression function of binary classification based on conditional kernel mean embeddings. The regression function is a fundamental object in classification as it determines both the Bayes optimal classifier and the misclassification probabilities. A resampling based framework is presented and combined with consistent point estimators of the conditional kernel mean map, in order to construct distribution-free hypothesis tests. These tests are introduced in a flexible manner allowing us to control the exact probability of type I e…
Graduate University of Advanced Studies (SOKENDAI)（高等研究生院（SOKENDAI））；The Institute of Statistical Mathematics（统计数学研究所）；The University of Adelaide（阿德莱德大学）
University of Pittsburgh School of Medicine（匹兹堡大学医学院）
Developing feature selection algorithms that move beyond a pure correlational to a more causal analysis of observational data is an important problem in the sciences. Several algorithms attempt to do so by discovering the Markov blanket of a target, but they all contain a forward selection step which variables must pass in order to be included in the conditioning set. As a result, these algorithms may not consider all possible conditional multivariate combinations. We improve on this limitation by proposing a backward elimination method that uses a kernel-based conditional dependence measure t…
Kernel conditional tests from learning-theoretic bounds
Institute for Data Science in Mechanical Engineering, RWTH Aachen University（机械工程数据科学研究所，亚琛工业大学）；Department of Mathematics, School of Computation, Information and Technology, Technical University of Munich（数学系，计算、信息与技术学院，慕尼黑技术大学）；Munich Center for Machine Learning (MCML)（慕尼黑机器学习中心）
The University of Sydney（悉尼大学）；CSIRO（澳大利亚联邦科学与工业研究组织）；NVIDIA（英伟达）
In likelihood-free settings where likelihood evaluations are intractable, approximate Bayesian computation (ABC) addresses the formidable inference task to discover plausible parameters of simulation programs that explain the observations. However, they demand large quantities of simulation calls. Critically, hyperparameters that determine measures of simulation discrepancy crucially balance inference accuracy and sample efficiency, yet are difficult to tune. In this paper, we present kernel embedding likelihood-free inference (KELFI), a holistic framework that automatically learns model hyper…
Kernel-Based Evaluation of Conditional Biological Sequence Models
Systems Biology, Harvard Medical School, Boston, USA（系统生物学，哈佛医学院，美国波士顿）；Harvard Medical School, Broad Institute, Boston, USA（哈佛医学院，Broad研究所，美国波士顿）；Department of Statistics, University of Oxford, Oxford, UK（统计学系，牛津大学，英国牛津）；Courant Institute, New York University, New York, USA（Courant研究所，纽约大学，美国纽约）
University of Sydney（悉尼大学）；CSIRO（澳大利亚联邦科学与工业研究组织）；NVIDIA（英伟达）
Conditional kernel mean embeddings form an attractive nonparametric framework for representing conditional means of functions, describing the observation processes for many complex models. However, the recovery of the original underlying function of interest whose conditional mean was observed is a challenging inference task. We formalize deconditional kernel mean embeddings as a solution to this inverse problem, and show that it can be naturally viewed as a nonparametric Bayes' rule. Critically, we introduce the notion of task transformed Gaussian processes and establish deconditional kernel …
Rutgers University（罗格斯大学）；Institute for Advanced Studies（高等研究院）
It is desirable to combine the expressive power of deep learning with Gaussian Process (GP) in one expressive Bayesian learning model. Deep kernel learning showed success in adopting a deep network for feature extraction followed by a GP used as function model. Recently,it was suggested that, albeit training with marginal likelihood, the deterministic nature of feature extractor might lead to overfitting while the replacement with a Bayesian network seemed to cure it. Here, we propose the conditional Deep Gaussian Process (DGP) in which the intermediate GPs in hierarchical composition are supp…
We propose a method for feature selection that employs kernel-based measures of independence to find a subset of covariates that is maximally predictive of the response. Building on past work in kernel dimension reduction, we show how to perform feature selection via a constrained optimization problem involving the trace of the conditional covariance operator. We prove various consistency results for this procedure, and also demonstrate that our method compares favorably with other state-of-the-art algorithms on a variety of synthetic and real data sets.
Carnegie Mellon University（卡内基梅隆大学）；University of Illinois at Urbana-Champaign（伊利诺伊大学厄巴纳-香槟分校）；Mohamed bin Zayed University of Artificial Intelligence（穆罕默德·本·扎耶德人工智能大学）
Conditional contrastive learning frameworks consider the conditional sampling procedure that constructs positive or negative data pairs conditioned on specific variables. Fair contrastive learning constructs negative pairs, for example, from the same gender (conditioning on sensitive information), which in turn reduces undesirable information from the learned representations; weakly supervised contrastive learning constructs positive pairs with similar annotative attributes (conditioning on auxiliary information), which in turn are incorporated into the representations. Although conditional co…
MPI for Intelligent Systems（马克斯·普朗克智能系统研究所）；Google Research（谷歌研究院）
We propose a new family of specification tests called kernel conditional moment (KCM) tests. Our tests are built on a novel representation of conditional moment restrictions in a reproducing kernel Hilbert space (RKHS) called conditional moment embedding (CMME). After transforming the conditional moment restrictions into a continuum of unconditional counterparts, the test statistic is defined as the maximum moment restriction (MMR) within the unit ball of the RKHS. We show that the MMR not only fully characterizes the original conditional moment restrictions, leading to consistency in both hyp…
Conditional expectiles are becoming an increasingly important tool in finance as well as in other areas of applications. We analyse a support vector machine type approach for estimating conditional expectiles and establish learning rates that are minimax optimal modulo a logarithmic factor if Gaussian RBF kernels are used and the desired expectile is smooth in a Besov sense. As a special case, our learning rates improve the best known rates for kernel-based least squares regression in this scenario. Key ingredients of our statistical analysis are a general calibration inequality for the asymme…
Practical Kernel Tests of Conditional Independence
McGill University and Mila（麦吉尔大学和Mila）；Gatsby Computational Neuroscience Unit, University College London Centre for Artificial Intelligence, University College London（Gatsby计算神经科学单元，伦敦大学学院人工智能中心，伦敦大学学院）；Microsoft AI（微软AI）；University of British Columbia and Amii（不列颠哥伦比亚大学和Amii）；Gatsby Computational Neuroscience Unit, University College London Google DeepMind（Gatsby计算神经科学单元，伦敦大学学院谷歌DeepMind）
Sequential Kernel-based Conditional Independence Testing via Adaptive Betting
Department of Computer Science, University of British Columbia, Vancouver, Canada（不列颠哥伦比亚大学计算机科学系，温哥华，加拿大）；Alberta Machine Intelligence Institute, Edmonton, Canada（阿尔伯塔机器智能研究所，爱德蒙顿，加拿大）
London School of Economics（伦敦政治经济学院）；ETH Zurich（苏黎世联邦理工学院）
Causal Optimal Transport (COT) results from imposing a temporal causality constraint on classic optimal transport problems, which naturally generates a new concept of distances between distributions on path spaces. The first application of the COT theory for sequential learning was given in Xu et al. (2020), where COT-GAN was introduced as an adversarial algorithm to train implicit generative models optimized for producing sequential data. Relying on (Xu et al., 2020), the contribution of the present paper is twofold. First, we develop a conditional version of COT-GAN suitable for sequence pre…
Rutgers University（罗格斯大学）；Institute for Advanced Study（普林斯顿高等研究院）
Deep Gaussian Processes (DGPs) were proposed as an expressive Bayesian model capable of a mathematically grounded estimation of uncertainty. The expressivity of DPGs results from not only the compositional character but the distribution propagation within the hierarchy. Recently, [1] pointed out that the hierarchical structure of DGP well suited modeling the multi-fidelity regression, in which one is provided sparse observations with high precision and plenty of low fidelity observations. We propose the conditional DGP model in which the latent GPs are directly supported by the fixed lower fid…
Google Research（谷歌研究院）；MPI for Intelligent Systems（马克斯·普朗克智能系统研究所）；University College London（伦敦大学学院）
We propose two nonparametric statistical tests of goodness of fit for conditional distributions: given a conditional probability density function $p(y|x)$ and a joint sample, decide whether the sample is drawn from $p(y|x)r_x(x)$ for some density $r_x$. Our tests, formulated with a Stein operator, can be applied to any differentiable conditional density model, and require no knowledge of the normalizing constant. We show that 1) our tests are consistent against any fixed alternative conditional model; 2) the statistics can be estimated easily, requiring no density estimation as an intermediate…
Fast and Scalable Score-Based Kernel Calibration Tests
Gatsby Computational Neuroscience Unit（加布特计算神经科学单位）；University College London（伦敦大学学院）；Department of Information Technology（信息技术系）；Uppsala University（乌普萨拉大学）；Division of Statistics and Machine Learning（统计与机器学习 division）；Linköping University（林雪平大学）
Université d’Aix-Marseille（艾克斯-马赛大学）；CNRS（法国国家科学研究中心）；INRIA Lille - Nord Europe（法国国家信息与自动化研究所里尔-北欧分所）；Université de Lille（里尔大学）；INRIA（法国国家信息与自动化研究所）
We study the problem of structured output learning from a regression perspective. We first provide a general formulation of the kernel dependency estimation (KDE) problem using operator-valued kernels. We show that some of the existing formulations of this problem are special cases of our framework. We then propose a covariance-based operator-valued kernel that allows us to take into account the structure of the kernel feature space. This kernel operates on the output space and encodes the interactions between the outputs without any reference to the input space. To address this issue, we intr…
