Wenkai Xu

Jase Clarkson, Wenkai Xu, Mihai Cucuringu et al.

Conformal prediction is a non-parametric technique for constructing prediction intervals or sets from arbitrary predictive models under the assumption that the data is exchangeable. It is popular as it comes with theoretical guarantees on the marginal coverage of the prediction sets and the split conformal prediction variant has a very low computational cost compared to model training. We study the robustness of split conformal prediction in a data contamination setting, where we assume a small fraction of the calibration scores are drawn from a different distribution than the bulk. We quantify the impact of the corrupted data on the coverage and efficiency of the constructed sets when evaluated on "clean" test points, and verify our results with numerical experiments. Moreover, we propose an adjustment in the classification setting which we call Contamination Robust Conformal Prediction, and verify the efficacy of our approach using both synthetic and real datasets.

Wenkai Xu, Gesine Reinert

Synthetic data generation has become a key ingredient for training machine learning procedures, addressing tasks such as data augmentation, analysing privacy-sensitive data, or visualising representative samples. Assessing the quality of such synthetic data generators hence has to be addressed. As (deep) generative models for synthetic data often do not admit explicit probability distributions, classical statistical procedures for assessing model goodness-of-fit may not be applicable. In this paper, we propose a principled procedure to assess the quality of a synthetic data generator. The procedure is a kernelised Stein discrepancy (KSD)-type test which is based on a non-parametric Stein operator for the synthetic data generator of interest. This operator is estimated from samples which are obtained from the synthetic data generator and hence can be applied even when the model is only implicit. In contrast to classical testing, the sample size from the synthetic data generator can be as large as desired, while the size of the observed data, which the generator aims to emulate is fixed. Experimental results on synthetic distributions and trained generative models on synthetic and real datasets illustrate that the method shows improved power performance compared to existing approaches.

Wenkai Xu, Gesine Reinert

We propose and analyse a novel statistical procedure, coined AgraSSt, to assess the quality of graph generators that may not be available in explicit form. In particular, AgraSSt can be used to determine whether a learnt graph generating process is capable of generating graphs that resemble a given input graph. Inspired by Stein operators for random graphs, the key idea of AgraSSt is the construction of a kernel discrepancy based on an operator obtained from the graph generator. AgraSSt can provide interpretable criticisms for a graph generator training procedure and help identify reliable sample batches for downstream tasks. Using Stein`s method we give theoretical guarantees for a broad class of random graph models. We provide empirical results on both synthetic input graphs with known graph generation procedures, and real-world input graphs that the state-of-the-art (deep) generative models for graphs are trained on.

Moritz Weckbecker, Wenkai Xu, Gesine Reinert

Score-based kernelised Stein discrepancy (KSD) tests have emerged as a powerful tool for the goodness of fit tests, especially in high dimensions; however, the test performance may depend on the choice of kernels in an underlying reproducing kernel Hilbert space (RKHS). Here we assess the effect of RKHS choice for KSD tests of random networks models, developed for exponential random graph models (ERGMs) in Xu and Reinert (2021)and for synthetic graph generators in Xu and Reinert (2022). We investigate the power performance and the computational runtime of the test in different scenarios, including both dense and sparse graph regimes. Experimental results on kernel performance for model assessment tasks are shown and discussed on synthetic and real-world network applications.

Wenqi Shi, Wenkai Xu

Learning causal relationships is a fundamental problem in science. Anchor regression has been developed to address this problem for a large class of causal graphical models, though the relationships between the variables are assumed to be linear. In this work, we tackle the nonlinear setting by proposing kernel anchor regression (KAR). Beyond the natural formulation using a classic two-stage least square estimator, we also study an improved variant that involves nonparametric regression in three separate stages. We provide convergence results for the proposed KAR estimators and the identifiability conditions for KAR to learn the nonlinear structural equation models (SEM). Experimental results demonstrate the superior performances of the proposed KAR estimators over existing baselines.

Feng Liu, Wenkai Xu, Jie Lu et al.

We propose a class of kernel-based two-sample tests, which aim to determine whether two sets of samples are drawn from the same distribution. Our tests are constructed from kernels parameterized by deep neural nets, trained to maximize test power. These tests adapt to variations in distribution smoothness and shape over space, and are especially suited to high dimensions and complex data. By contrast, the simpler kernels used in prior kernel testing work are spatially homogeneous, and adaptive only in lengthscale. We explain how this scheme includes popular classifier-based two-sample tests as a special case, but improves on them in general. We provide the first proof of consistency for the proposed adaptation method, which applies both to kernels on deep features and to simpler radial basis kernels or multiple kernel learning. In experiments, we establish the superior performance of our deep kernels in hypothesis testing on benchmark and real-world data. The code of our deep-kernel-based two sample tests is available at https://github.com/fengliu90/DK-for-TST.

Louis Meyer, Wenkai Xu

Multivariate conformal prediction requires nonconformity scores that compress residual vectors into scalars while preserving certain implicit geometric structure of the residual distribution. We introduce a Multivariate Kernel Score (MKS) that produces prediction regions that explicitly adapt to this geometry. We show that the proposed score resembles the Gaussian process posterior variance, unifying Bayesian uncertainty quantification with the coverage guarantees of frequentist-type. Moreover, the MKS can be decomposed into an anisotropic Maximum Mean Discrepancy (MMD) that interpolates between kernel density estimation and covariance-weighted distance. We prove finite-sample coverage guarantees and establish convergence rates that depend on the effective rank of the kernel-based covariance operator rather than the ambient dimension, enabling dimension-free adaptation. On regression tasks, the MKS reduces the volume of prediction region significantly, compared to ellipsoidal baselines while maintaining nominal coverage, with larger gains at higher dimensions and tighter coverage levels.

Gesine Reinert, Wenkai Xu

Generating graphs that preserve characteristic structures while promoting sample diversity can be challenging, especially when the number of graph observations is small. Here, we tackle the problem of graph generation from only one observed graph. The classical approach of graph generation from parametric models relies on the estimation of parameters, which can be inconsistent or expensive to compute due to intractable normalisation constants. Generative modelling based on machine learning techniques to generate high-quality graph samples avoids parameter estimation but usually requires abundant training samples. Our proposed generating procedure, SteinGen, which is phrased in the setting of graphs as realisations of exponential random graph models, combines ideas from Stein's method and MCMC by employing Markovian dynamics which are based on a Stein operator for the target model. SteinGen uses the Glauber dynamics associated with an estimated Stein operator to generate a sample, and re-estimates the Stein operator from the sample after every sampling step. We show that on a class of exponential random graph models this novel "estimation and re-estimation" generation strategy yields high distributional similarity (high fidelity) to the original data, combined with high sample diversity.

Wenkai Xu

Non-parametric goodness-of-fit testing procedures based on kernel Stein discrepancies (KSD) are promising approaches to validate general unnormalised distributions in various scenarios. Existing works focused on studying kernel choices to boost test performances. However, the choices of (non-unique) Stein operators also have considerable effect on the test performances. Inspired by the standardisation technique that was originally developed to better derive approximation properties for normal distributions, we present a unifying framework, called standardisation-function kernel Stein discrepancy (Sf-KSD), to study different Stein operators in KSD-based tests for goodness-of-fit. We derive explicitly how the proposed framework relates to existing KSD-based tests and show that Sf-KSD can be used as a guide to develop novel kernel-based non-parametric tests on complex data scenarios, e.g. truncated distributions or compositional data. Experimental results demonstrate that the proposed tests control type-I error well and achieve higher test power than existing approaches.

Feng Liu, Wenkai Xu, Jie Lu et al.

Modern kernel-based two-sample tests have shown great success in distinguishing complex, high-dimensional distributions with appropriate learned kernels. Previous work has demonstrated that this kernel learning procedure succeeds, assuming a considerable number of observed samples from each distribution. In realistic scenarios with very limited numbers of data samples, however, it can be challenging to identify a kernel powerful enough to distinguish complex distributions. We address this issue by introducing the problem of meta two-sample testing (M2ST), which aims to exploit (abundant) auxiliary data on related tasks to find an algorithm that can quickly identify a powerful test on new target tasks. We propose two specific algorithms for this task: a generic scheme which improves over baselines and a more tailored approach which performs even better. We provide both theoretical justification and empirical evidence that our proposed meta-testing schemes out-perform learning kernel-based tests directly from scarce observations, and identify when such schemes will be successful.

Wenkai Xu, Gesine Reinert

We propose and analyse a novel nonparametric goodness of fit testing procedure for exchangeable exponential random graph models (ERGMs) when a single network realisation is observed. The test determines how likely it is that the observation is generated from a target unnormalised ERGM density. Our test statistics are derived from a kernel Stein discrepancy, a divergence constructed via Steins method using functions in a reproducing kernel Hilbert space, combined with a discrete Stein operator for ERGMs. The test is a Monte Carlo test based on simulated networks from the target ERGM. We show theoretical properties for the testing procedure for a class of ERGMs. Simulation studies and real network applications are presented.

Tamara Fernández, Wenkai Xu, Marc Ditzhaus et al.

We consider settings in which the data of interest correspond to pairs of ordered times, e.g, the birth times of the first and second child, the times at which a new user creates an account and makes the first purchase on a website, and the entry and survival times of patients in a clinical trial. In these settings, the two times are not independent (the second occurs after the first), yet it is still of interest to determine whether there exists significant dependence {\em beyond} their ordering in time. We refer to this notion as "quasi-(in)dependence". For instance, in a clinical trial, to avoid biased selection, we might wish to verify that recruitment times are quasi-independent of survival times, where dependencies might arise due to seasonal effects. In this paper, we propose a nonparametric statistical test of quasi-independence. Our test considers a potentially infinite space of alternatives, making it suitable for complex data where the nature of the possible quasi-dependence is not known in advance. Standard parametric approaches are recovered as special cases, such as the classical conditional Kendall's tau, and log-rank tests. The tests apply in the right-censored setting: an essential feature in clinical trials, where patients can withdraw from the study. We provide an asymptotic analysis of our test-statistic, and demonstrate in experiments that our test obtains better power than existing approaches, while being more computationally efficient.

Tamara Fernandez, Nicolas Rivera, Wenkai Xu et al.

Survival Analysis and Reliability Theory are concerned with the analysis of time-to-event data, in which observations correspond to waiting times until an event of interest such as death from a particular disease or failure of a component in a mechanical system. This type of data is unique due to the presence of censoring, a type of missing data that occurs when we do not observe the actual time of the event of interest but, instead, we have access to an approximation for it given by random interval in which the observation is known to belong. Most traditional methods are not designed to deal with censoring, and thus we need to adapt them to censored time-to-event data. In this paper, we focus on non-parametric goodness-of-fit testing procedures based on combining the Stein's method and kernelized discrepancies. While for uncensored data, there is a natural way of implementing a kernelized Stein discrepancy test, for censored data there are several options, each of them with different advantages and disadvantages. In this paper, we propose a collection of kernelized Stein discrepancy tests for time-to-event data, and we study each of them theoretically and empirically; our experimental results show that our proposed methods perform better than existing tests, including previous tests based on a kernelized maximum mean discrepancy.

Xi-Zhu Wu, Wenkai Xu, Song Liu et al.

Given a publicly available pool of machine learning models constructed for various tasks, when a user plans to build a model for her own machine learning application, is it possible to build upon models in the pool such that the previous efforts on these existing models can be reused rather than starting from scratch? Here, a grand challenge is how to find models that are helpful for the current application, without accessing the raw training data for the models in the pool. In this paper, we present a two-phase framework. In the upload phase, when a model is uploading into the pool, we construct a reduced kernel mean embedding (RKME) as a specification for the model. Then in the deployment phase, the relatedness of the current task and pre-trained models will be measured based on the value of the RKME specification. Theoretical results and extensive experiments validate the effectiveness of our approach.

Wenkai Xu, Gang Niu, Aapo Hyvärinen et al.

Summarizing large-scaled directed graphs into small-scale representations is a useful but less studied problem setting. Conventional clustering approaches, which based on "Min-Cut"-style criteria, compress both the vertices and edges of the graph into the communities, that lead to a loss of directed edge information. On the other hand, compressing the vertices while preserving the directed edge information provides a way to learn the small-scale representation of a directed graph. The reconstruction error, which measures the edge information preserved by the summarized graph, can be used to learn such representation. Compared to the original graphs, the summarized graphs are easier to analyze and are capable of extracting group-level features which is useful for efficient interventions of population behavior. In this paper, we present a model, based on minimizing reconstruction error with non-negative constraints, which relates to a "Max-Cut" criterion that simultaneously identifies the compressed nodes and the directed compressed relations between these nodes. A multiplicative update algorithm with column-wise normalization is proposed. We further provide theoretical results on the identifiability of the model and on the convergence of the proposed algorithms. Experiments are conducted to demonstrate the accuracy and robustness of the proposed method.

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.