Zoltán Szabó

Patric Bonnier, Harald Oberhauser, Zoltán Szabó · oxford

In $\mathbb R^d$, it is well-known that cumulants provide an alternative to moments that can achieve the same goals with numerous benefits such as lower variance estimators. In this paper we extend cumulants to reproducing kernel Hilbert spaces (RKHS) using tools from tensor algebras and show that they are computationally tractable by a kernel trick. These kernelized cumulants provide a new set of all-purpose statistics; the classical maximum mean discrepancy and Hilbert-Schmidt independence criterion arise as the degree one objects in our general construction. We argue both theoretically and empirically (on synthetic, environmental, and traffic data analysis) that going beyond degree one has several advantages and can be achieved with the same computational complexity and minimal overhead in our experiments.

Alex Lambert, Dimitri Bouche, Zoltan Szabo et al.

The focus of the paper is functional output regression (FOR) with convoluted losses. While most existing work consider the square loss setting, we leverage extensions of the Huber and the $ε$-insensitive loss (induced by infimal convolution) and propose a flexible framework capable of handling various forms of outliers and sparsity in the FOR family. We derive computationally tractable algorithms relying on duality to tackle the resulting tasks in the context of vector-valued reproducing kernel Hilbert spaces. The efficiency of the approach is demonstrated and contrasted with the classical squared loss setting on both synthetic and real-world benchmarks.

Florian Kalinke, Zoltán Szabó

Kernel techniques are among the most popular and powerful approaches of data science. Among the key features that make kernels ubiquitous are (i) the number of domains they have been designed for, (ii) the Hilbert structure of the function class associated to kernels facilitating their statistical analysis, and (iii) their ability to represent probability distributions without loss of information. These properties give rise to the immense success of Hilbert-Schmidt independence criterion (HSIC) which is able to capture joint independence of random variables under mild conditions, and permits closed-form estimators with quadratic computational complexity (w.r.t. the sample size). In order to alleviate the quadratic computational bottleneck in large-scale applications, multiple HSIC approximations have been proposed, however these estimators are restricted to $M=2$ random variables, do not extend naturally to the $M\ge 2$ case, and lack theoretical guarantees. In this work, we propose an alternative Nyström-based HSIC estimator which handles the $M\ge 2$ case, prove its consistency, and demonstrate its applicability in multiple contexts, including synthetic examples, dependency testing of media annotations, and causal discovery.

Csaba Toth, Harald Oberhauser, Zoltan Szabo

Tensor algebras give rise to one of the most powerful measures of similarity for sequences of arbitrary length called the signature kernel accompanied with attractive theoretical guarantees from stochastic analysis. Previous algorithms to compute the signature kernel scale quadratically in terms of the length and the number of the sequences. To mitigate this severe computational bottleneck, we develop a random Fourier feature-based acceleration of the signature kernel acting on the inherently non-Euclidean domain of sequences. We show uniform approximation guarantees for the proposed unbiased estimator of the signature kernel, while keeping its computation linear in the sequence length and number. In addition, combined with recent advances on tensor projections, we derive two even more scalable time series features with favourable concentration properties and computational complexity both in time and memory. Our empirical results show that the reduction in computational cost comes at a negligible price in terms of accuracy on moderate-sized datasets, and it enables one to scale to large datasets up to a million time series.

Florian Kalinke, Zoltan Szabo, Bharath K. Sriperumbudur

Kernel methods underpin many of the most successful approaches in data science and statistics, and they allow representing probability measures as elements of a reproducing kernel Hilbert space without loss of information. Recently, the kernel Stein discrepancy (KSD), which combines Stein's method with the flexibility of kernel techniques, gained considerable attention. Through the Stein operator, KSD allows the construction of powerful goodness-of-fit tests where it is sufficient to know the target distribution up to a multiplicative constant. However, the typical U- and V-statistic-based KSD estimators suffer from a quadratic runtime complexity, which hinders their application in large-scale settings. In this work, we propose a Nyström-based KSD acceleration -- with runtime $\mathcal O\left(mn+m^3\right)$ for $n$ samples and $m\ll n$ Nyström points -- , show its $\sqrt{n}$-consistency with a classical sub-Gaussian assumption, and demonstrate its applicability for goodness-of-fit testing on a suite of benchmarks. We also show the $\sqrt n$-consistency of the quadratic-time KSD estimator.

Linda Chamakh, Zoltan Szabo

Kernel techniques are among the most popular and flexible approaches in data science allowing to represent probability measures without loss of information under mild conditions. The resulting mapping called mean embedding gives rise to a divergence measure referred to as maximum mean discrepancy (MMD) with existing quadratic-time estimators (w.r.t. the sample size) and known convergence properties for bounded kernels. In this paper we focus on the problem of MMD estimation when the mean embedding of one of the underlying distributions is available analytically. Particularly, we consider distributions on the real line (motivated by financial applications) and prove tighter concentration for the proposed estimator under this semi-explicit setting; we also extend the result to the case of unbounded (exponential) kernel with minimax-optimal lower bounds. We demonstrate the efficiency of our approach beyond synthetic example in three real-world examples relying on one-dimensional random variables: index replication and calibration on loss-given-default ratios and on S&P 500 data.

Alex Lambert, Sanjeel Parekh, Zoltán Szabó et al.

Style transfer is a significant problem of machine learning with numerous successful applications. In this work, we present a novel style transfer framework building upon infinite task learning and vector-valued reproducing kernel Hilbert spaces. We instantiate the idea in emotion transfer where the goal is to transform facial images to different target emotions. The proposed approach provides a principled way to gain explicit control over the continuous style space. We demonstrate the efficiency of the technique on popular facial emotion benchmarks, achieving low reconstruction cost and high emotion classification accuracy.

Pierre-Cyril Aubin-Frankowski, Zoltan Szabo

Shape constraints (such as non-negativity, monotonicity, convexity) play a central role in a large number of applications, as they usually improve performance for small sample size and help interpretability. However enforcing these shape requirements in a hard fashion is an extremely challenging problem. Classically, this task is tackled (i) in a soft way (without out-of-sample guarantees), (ii) by specialized transformation of the variables on a case-by-case basis, or (iii) by using highly restricted function classes, such as polynomials or polynomial splines. In this paper, we prove that hard affine shape constraints on function derivatives can be encoded in kernel machines which represent one of the most flexible and powerful tools in machine learning and statistics. Particularly, we present a tightened second-order cone constrained reformulation, that can be readily implemented in convex solvers. We prove performance guarantees on the solution, and demonstrate the efficiency of the approach in joint quantile regression with applications to economics and to the analysis of aircraft trajectories, among others.

Zoltan Szabo, Bharath K. Sriperumbudur

Random Fourier features (RFF) represent one of the most popular and wide-spread techniques in machine learning to scale up kernel algorithms. Despite the numerous successful applications of RFFs, unfortunately, quite little is understood theoretically on their optimality and limitations of their performance. Only recently, precise statistical-computational trade-offs have been established for RFFs in the approximation of kernel values, kernel ridge regression, kernel PCA and SVM classification. Our goal is to spark the investigation of optimality of RFF-based approximations in tasks involving not only function values but derivatives, which naturally lead to optimization problems with kernel derivatives. Particularly, in this paper, we focus on the approximation quality of RFFs for kernel derivatives and prove that the existing finite-sample guarantees can be improved exponentially in terms of the domain where they hold, using recent tools from unbounded empirical process theory. Our result implies that the same approximation guarantee is attainable for kernel derivatives using RFF as achieved for kernel values.

Romain Brault, Alex Lambert, Zoltán Szabó et al.

Machine learning has witnessed tremendous success in solving tasks depending on a single hyperparameter. When considering simultaneously a finite number of tasks, multi-task learning enables one to account for the similarities of the tasks via appropriate regularizers. A step further consists of learning a continuum of tasks for various loss functions. A promising approach, called \emph{Parametric Task Learning}, has paved the way in the continuum setting for affine models and piecewise-linear loss functions. In this work, we introduce a novel approach called \emph{Infinite Task Learning} whose goal is to learn a function whose output is a function over the hyperparameter space. We leverage tools from operator-valued kernels and the associated vector-valued RKHSs that provide an explicit control over the role of the hyperparameters, and also allows us to consider new type of constraints. We provide generalization guarantees to the suggested scheme and illustrate its efficiency in cost-sensitive classification, quantile regression and density level set estimation.

Matthieu Lerasle, Zoltan Szabo, Timothee Mathieu et al.

Mean embeddings provide an extremely flexible and powerful tool in machine learning and statistics to represent probability distributions and define a semi-metric (MMD, maximum mean discrepancy; also called N-distance or energy distance), with numerous successful applications. The representation is constructed as the expectation of the feature map defined by a kernel. As a mean, its classical empirical estimator, however, can be arbitrary severely affected even by a single outlier in case of unbounded features. To the best of our knowledge, unfortunately even the consistency of the existing few techniques trying to alleviate this serious sensitivity bottleneck is unknown. In this paper, we show how the recently emerged principle of median-of-means can be used to design estimators for kernel mean embedding and MMD with excessive resistance properties to outliers, and optimal sub-Gaussian deviation bounds under mild assumptions.

Zoltan Szabo, Bharath K. Sriperumbudur

Maximum mean discrepancy (MMD), also called energy distance or N-distance in statistics and Hilbert-Schmidt independence criterion (HSIC), specifically distance covariance in statistics, are among the most popular and successful approaches to quantify the difference and independence of random variables, respectively. Thanks to their kernel-based foundations, MMD and HSIC are applicable on a wide variety of domains. Despite their tremendous success, quite little is known about when HSIC characterizes independence and when MMD with tensor product kernel can discriminate probability distributions. In this paper, we answer these questions by studying various notions of characteristic property of the tensor product kernel.

Wittawat Jitkrittum, Wenkai Xu, Zoltan Szabo et al.

We propose a novel adaptive test of goodness-of-fit, with computational cost linear in the number of samples. We learn the test features that best indicate the differences between observed samples and a reference model, by minimizing the false negative rate. These features are constructed via Stein's method, meaning that it is not necessary to compute the normalising constant of the model. We analyse the asymptotic Bahadur efficiency of the new test, and prove that under a mean-shift alternative, our test always has greater relative efficiency than a previous linear-time kernel test, regardless of the choice of parameters for that test. In experiments, the performance of our method exceeds that of the earlier linear-time test, and matches or exceeds the power of a quadratic-time kernel test. In high dimensions and where model structure may be exploited, our goodness of fit test performs far better than a quadratic-time two-sample test based on the Maximum Mean Discrepancy, with samples drawn from the model.

Wittawat Jitkrittum, Zoltan Szabo, Arthur Gretton

A new computationally efficient dependence measure, and an adaptive statistical test of independence, are proposed. The dependence measure is the difference between analytic embeddings of the joint distribution and the product of the marginals, evaluated at a finite set of locations (features). These features are chosen so as to maximize a lower bound on the test power, resulting in a test that is data-efficient, and that runs in linear time (with respect to the sample size n). The optimized features can be interpreted as evidence to reject the null hypothesis, indicating regions in the joint domain where the joint distribution and the product of the marginals differ most. Consistency of the independence test is established, for an appropriate choice of features. In real-world benchmarks, independence tests using the optimized features perform comparably to the state-of-the-art quadratic-time HSIC test, and outperform competing O(n) and O(n log n) tests.

T. Luspay, T. Peni, I. Gozse et al.

The paper presents a novel model order reduction technique for large-scale linear parameter varying (LPV) systems. The approach is based on decoupling the original dynamics into smaller dimensional LPV subsystems that can be independently reduced by parameter varying reduction methods. The decomposition starts with the construction of a modal transformation that separates the modal subsystems. Hierarchical clustering is applied then to collect the dynamically similar modal subsystems into larger groups. The subsystems formed from the groups are then independently reduced. This approach substantially differs from most of the previously proposed LPV model reduction techniques, since it performs manipulations on the LPV model and not on a set of linear time-invariant (LTI) models defined at fixed scheduling parameter values. Therefore the model interpolation, which is the most challenging part of most reduction techniques, is avoided. The applicability of the developed algorithm is thoroughly investigated and demonstrated by numerical case studies.

Wittawat Jitkrittum, Zoltan Szabo, Kacper Chwialkowski et al.

Two semimetrics on probability distributions are proposed, given as the sum of differences of expectations of analytic functions evaluated at spatial or frequency locations (i.e, features). The features are chosen so as to maximize the distinguishability of the distributions, by optimizing a lower bound on test power for a statistical test using these features. The result is a parsimonious and interpretable indication of how and where two distributions differ locally. An empirical estimate of the test power criterion converges with increasing sample size, ensuring the quality of the returned features. In real-world benchmarks on high-dimensional text and image data, linear-time tests using the proposed semimetrics achieve comparable performance to the state-of-the-art quadratic-time maximum mean discrepancy test, while returning human-interpretable features that explain the test results.

Heiko Strathmann, Dino Sejdinovic, Samuel Livingstone et al.

We propose Kernel Hamiltonian Monte Carlo (KMC), a gradient-free adaptive MCMC algorithm based on Hamiltonian Monte Carlo (HMC). On target densities where classical HMC is not an option due to intractable gradients, KMC adaptively learns the target's gradient structure by fitting an exponential family model in a Reproducing Kernel Hilbert Space. Computational costs are reduced by two novel efficient approximations to this gradient. While being asymptotically exact, KMC mimics HMC in terms of sampling efficiency, and offers substantial mixing improvements over state-of-the-art gradient free samplers. We support our claims with experimental studies on both toy and real-world applications, including Approximate Bayesian Computation and exact-approximate MCMC.

Bharath K. Sriperumbudur, Zoltan Szabo

Kernel methods represent one of the most powerful tools in machine learning to tackle problems expressed in terms of function values and derivatives due to their capability to represent and model complex relations. While these methods show good versatility, they are computationally intensive and have poor scalability to large data as they require operations on Gram matrices. In order to mitigate this serious computational limitation, recently randomized constructions have been proposed in the literature, which allow the application of fast linear algorithms. Random Fourier features (RFF) are among the most popular and widely applied constructions: they provide an easily computable, low-dimensional feature representation for shift-invariant kernels. Despite the popularity of RFFs, very little is understood theoretically about their approximation quality. In this paper, we provide a detailed finite-sample theoretical analysis about the approximation quality of RFFs by (i) establishing optimal (in terms of the RFF dimension, and growing set size) performance guarantees in uniform norm, and (ii) presenting guarantees in $L^r$ ($1\le r<\infty$) norms. We also propose an RFF approximation to derivatives of a kernel with a theoretical study on its approximation quality.

Wittawat Jitkrittum, Arthur Gretton, Nicolas Heess et al.

We propose an efficient nonparametric strategy for learning a message operator in expectation propagation (EP), which takes as input the set of incoming messages to a factor node, and produces an outgoing message as output. This learned operator replaces the multivariate integral required in classical EP, which may not have an analytic expression. We use kernel-based regression, which is trained on a set of probability distributions representing the incoming messages, and the associated outgoing messages. The kernel approach has two main advantages: first, it is fast, as it is implemented using a novel two-layer random feature representation of the input message distributions; second, it has principled uncertainty estimates, and can be cheaply updated online, meaning it can request and incorporate new training data when it encounters inputs on which it is uncertain. In experiments, our approach is able to solve learning problems where a single message operator is required for multiple, substantially different data sets (logistic regression for a variety of classification problems), where it is essential to accurately assess uncertainty and to efficiently and robustly update the message operator.

Zoltan Szabo, Bharath Sriperumbudur, Barnabas Poczos et al.

We focus on the distribution regression problem: regressing to vector-valued outputs from probability measures. Many important machine learning and statistical tasks fit into this framework, including multi-instance learning and point estimation problems without analytical solution (such as hyperparameter or entropy estimation). Despite the large number of available heuristics in the literature, the inherent two-stage sampled nature of the problem makes the theoretical analysis quite challenging, since in practice only samples from sampled distributions are observable, and the estimates have to rely on similarities computed between sets of points. To the best of our knowledge, the only existing technique with consistency guarantees for distribution regression requires kernel density estimation as an intermediate step (which often performs poorly in practice), and the domain of the distributions to be compact Euclidean. In this paper, we study a simple, analytically computable, ridge regression-based alternative to distribution regression, where we embed the distributions to a reproducing kernel Hilbert space, and learn the regressor from the embeddings to the outputs. Our main contribution is to prove that this scheme is consistent in the two-stage sampled setup under mild conditions (on separable topological domains enriched with kernels): we present an exact computational-statistical efficiency trade-off analysis showing that our estimator is able to match the one-stage sampled minimax optimal rate [Caponnetto and De Vito, 2007; Steinwart et al., 2009]. This result answers a 17-year-old open question, establishing the consistency of the classical set kernel [Haussler, 1999; Gaertner et. al, 2002] in regression. We also cover consistency for more recent kernels on distributions, including those due to [Christmann and Steinwart, 2010].

Mijung Park, Wittawat Jitkrittum, Ahmad Qamar et al.

We introduce the Locally Linear Latent Variable Model (LL-LVM), a probabilistic model for non-linear manifold discovery that describes a joint distribution over observations, their manifold coordinates and locally linear maps conditioned on a set of neighbourhood relationships. The model allows straightforward variational optimisation of the posterior distribution on coordinates and locally linear maps from the latent space to the observation space given the data. Thus, the LL-LVM encapsulates the local-geometry preserving intuitions that underlie non-probabilistic methods such as locally linear embedding (LLE). Its probabilistic semantics make it easy to evaluate the quality of hypothesised neighbourhood relationships, select the intrinsic dimensionality of the manifold, construct out-of-sample extensions and to combine the manifold model with additional probabilistic models that capture the structure of coordinates within the manifold.

Zoltan Szabo, Arthur Gretton, Barnabas Poczos et al.

We focus on the distribution regression problem: regressing to a real-valued response from a probability distribution. Although there exist a large number of similarity measures between distributions, very little is known about their generalization performance in specific learning tasks. Learning problems formulated on distributions have an inherent two-stage sampled difficulty: in practice only samples from sampled distributions are observable, and one has to build an estimate on similarities computed between sets of points. To the best of our knowledge, the only existing method with consistency guarantees for distribution regression requires kernel density estimation as an intermediate step (which suffers from slow convergence issues in high dimensions), and the domain of the distributions to be compact Euclidean. In this paper, we provide theoretical guarantees for a remarkably simple algorithmic alternative to solve the distribution regression problem: embed the distributions to a reproducing kernel Hilbert space, and learn a ridge regressor from the embeddings to the outputs. Our main contribution is to prove the consistency of this technique in the two-stage sampled setting under mild conditions (on separable, topological domains endowed with kernels). For a given total number of observations, we derive convergence rates as an explicit function of the problem difficulty. As a special case, we answer a 15-year-old open question: we establish the consistency of the classical set kernel [Haussler, 1999; Gartner et. al, 2002] in regression, and cover more recent kernels on distributions, including those due to [Christmann and Steinwart, 2010].