Estimating the ratio of two probability densities from finitely many observations of the densities is a central problem in machine learning and statistics with applications in two-sample testing, divergence estimation, generative modeling, covariate shift adaptation, conditional density estimation, and novelty detection. In this work, we analyze a large class of density ratio estimation methods that minimize a regularized Bregman divergence between the true density ratio and a model in a reproducing kernel Hilbert space (RKHS). We derive new finite-sample error bounds, and we propose a Lepskii type parameter choice principle that minimizes the bounds without knowledge of the regularity of the density ratio. In the special case of quadratic loss, our method adaptively achieves a minimax optimal error rate. A numerical illustration is provided.
Quantifying the difference between probability distributions is crucial in machine learning. However, estimating statistical divergences from empirical samples is challenging due to unknown underlying distributions. This work proposes the representation Jensen-Shannon divergence (RJSD), a novel measure inspired by the traditional Jensen-Shannon divergence. Our approach embeds data into a reproducing kernel Hilbert space (RKHS), representing distributions through uncentered covariance operators. We then compute the Jensen-Shannon divergence between these operators, thereby establishing a proper divergence measure between probability distributions in the input space. We provide estimators based on kernel matrices and empirical covariance matrices using Fourier features. Theoretical analysis reveals that RJSD is a lower bound on the Jensen-Shannon divergence, enabling variational estimation. Additionally, we show that RJSD is a higher-order extension of the maximum mean discrepancy (MMD), providing a more sensitive measure of distributional differences. Our experimental results demonstrate RJSD's superiority in two-sample testing, distribution shift detection, and unsupervised domain adaptation, outperforming state-of-the-art techniques. RJSD's versatility and effectiveness make it a promising tool for machine learning research and applications.
Nonparametric two-sample testing is a classical problem in inferential statistics. While modern two-sample tests, such as the edge count test and its variants, can handle multivariate and non-Euclidean data, contemporary gargantuan datasets often exhibit heterogeneity due to the presence of latent subpopulations. Direct application of these tests, without regulating for such heterogeneity, may lead to incorrect statistical decisions. We develop a new nonparametric testing procedure that accurately detects differences between the two samples in the presence of unknown heterogeneity in the data generation process. Our framework handles this latent heterogeneity through a composite null that entertains the possibility that the two samples arise from a mixture distribution with identical component distributions but with possibly different mixing weights. In this regime, we study the asymptotic behavior of weighted edge count test statistic and show that it can be effectively re-calibrated to detect arbitrary deviations from the composite null. For practical implementation we propose a Bootstrapped Weighted Edge Count test which involves a bootstrap-based calibration procedure that can be easily implemented across a wide range of heterogeneous regimes. A comprehensive simulation study and an application to detecting aberrant user behaviors in online games demonstrates the excellent non-asymptotic performance of the proposed test.
Machine learning and deep learning have been used extensively to classify physical surfaces through images and time-series contact data. However, these methods rely on human expertise and entail the time-consuming processes of data and parameter tuning. To overcome these challenges, we propose an easily implemented framework that can directly handle heterogeneous data sources for classification tasks. Our data-versus-data approach automatically quantifies distinctive differences in distributions in a high-dimensional space via kernel two-sample testing between two sets extracted from multimodal data (e.g., images, sounds, haptic signals). We demonstrate the effectiveness of our technique by benchmarking against expertly engineered classifiers for visual-audio-haptic surface recognition due to the industrial relevance, difficulty, and competitive baselines of this application; ablation studies confirm the utility of key components of our pipeline. As shown in our open-source code, we achieve 97.2% accuracy on a standard multi-user dataset with 108 surface classes, outperforming the state-of-the-art machine-learning algorithm by 6% on a more difficult version of the task. The fact that our classifier obtains this performance with minimal data processing in the standard algorithm setting reinforces the powerful nature of kernel methods for learning to recognize complex patterns.
A two-sample hypothesis test is a statistical procedure used to determine whether the distributions generating two samples are identical. We consider the two-sample testing problem in a new scenario where the sample measurements (or sample features) are inexpensive to access, but their group memberships (or labels) are costly. To address the problem, we devise the first \emph{active sequential two-sample testing framework} that not only sequentially but also \emph{actively queries}. Our test statistic is a likelihood ratio where one likelihood is found by maximization over all class priors, and the other is provided by a probabilistic classification model. The classification model is adaptively updated and used to predict where the (unlabelled) features have a high dependency on labels; labeling the ``high-dependency'' features leads to the increased power of the proposed testing framework. In theory, we provide the proof that our framework produces an \emph{anytime-valid} $p$-value. In addition, we characterize the proposed framework's gain in testing power by analyzing the mutual information between the feature and label variables in asymptotic and finite-sample scenarios. In practice, we introduce an instantiation of our framework and evaluate it using several experiments; the experiments on the synthetic, MNIST, and application-specific datasets demonstrate that the testing power of the instantiated active sequential test significantly increases while the Type I error is under control.
Kernel two-sample testing provides a powerful framework for distinguishing any pair of distributions based on $n$ sample points. However, existing kernel tests either run in $n^2$ time or sacrifice undue power to improve runtime. To address these shortcomings, we introduce Compress Then Test (CTT), a new framework for high-powered kernel testing based on sample compression. CTT cheaply approximates an expensive test by compressing each $n$ point sample into a small but provably high-fidelity coreset. For standard kernels and subexponential distributions, CTT inherits the statistical behavior of a quadratic-time test -- recovering the same optimal detection boundary -- while running in near-linear time. We couple these advances with cheaper permutation testing, justified by new power analyses; improved time-vs.-quality guarantees for low-rank approximation; and a fast aggregation procedure for identifying especially discriminating kernels. In our experiments with real and simulated data, CTT and its extensions provide 20--200x speed-ups over state-of-the-art approximate MMD tests with no loss of power.
The kernel Maximum Mean Discrepancy~(MMD) is a popular multivariate distance metric between distributions that has found utility in two-sample testing. The usual kernel-MMD test statistic is a degenerate U-statistic under the null, and thus it has an intractable limiting distribution. Hence, to design a level-$\alpha$ test, one usually selects the rejection threshold as the $(1-\alpha)$-quantile of the permutation distribution. The resulting nonparametric test has finite-sample validity but suffers from large computational cost, since every permutation takes quadratic time. We propose the cross-MMD, a new quadratic-time MMD test statistic based on sample-splitting and studentization. We prove that under mild assumptions, the cross-MMD has a limiting standard Gaussian distribution under the null. Importantly, we also show that the resulting test is consistent against any fixed alternative, and when using the Gaussian kernel, it has minimax rate-optimal power against local alternatives. For large sample sizes, our new cross-MMD provides a significant speedup over the MMD, for only a slight loss in power.
We introduce a method, MMD-B-Fair, to learn fair representations of data via kernel two-sample testing. We find neural features of our data where a maximum mean discrepancy (MMD) test cannot distinguish between representations of different sensitive groups, while preserving information about the target attributes. Minimizing the power of an MMD test is more difficult than maximizing it (as done in previous work), because the test threshold's complex behavior cannot be simply ignored. Our method exploits the simple asymptotics of block testing schemes to efficiently find fair representations without requiring complex adversarial optimization or generative modelling schemes widely used by existing work on fair representation learning. We evaluate our approach on various datasets, showing its ability to ``hide'' information about sensitive attributes, and its effectiveness in downstream transfer tasks.
Two-sample tests are important in statistics and machine learning, both as tools for scientific discovery as well as to detect distribution shifts. This led to the development of many sophisticated test procedures going beyond the standard supervised learning frameworks, whose usage can require specialized knowledge about two-sample testing. We use a simple test that takes the mean discrepancy of a witness function as the test statistic and prove that minimizing a squared loss leads to a witness with optimal testing power. This allows us to leverage recent advancements in AutoML. Without any user input about the problems at hand, and using the same method for all our experiments, our AutoML two-sample test achieves competitive performance on a diverse distribution shift benchmark as well as on challenging two-sample testing problems. We provide an implementation of the AutoML two-sample test in the Python package autotst.
Training normalizing flow generative models can be challenging due to the need to calculate computationally expensive determinants of Jacobians. This paper studies the likelihood-free training of flows and proposes the energy objective, an alternative sample-based loss based on proper scoring rules. The energy objective is determinant-free and supports flexible model architectures that are not easily compatible with maximum likelihood training, including semi-autoregressive energy flows, a novel model family that interpolates between fully autoregressive and non-autoregressive models. Energy flows feature competitive sample quality, posterior inference, and generation speed relative to likelihood-based flows; this performance is decorrelated from the quality of log-likelihood estimates, which are generally very poor. Our findings question the use of maximum likelihood as an objective or a metric, and contribute to a scientific study of its role in generative modeling.
Value-based reinforcement-learning algorithms have shown strong results in games, robotics, and other real-world applications. Overestimation bias is a known threat to those algorithms and can sometimes lead to dramatic performance decreases or even complete algorithmic failure. We frame the bias problem statistically and consider it an instance of estimating the maximum expected value (MEV) of a set of random variables. We propose the $T$-Estimator (TE) based on two-sample testing for the mean, that flexibly interpolates between over- and underestimation by adjusting the significance level of the underlying hypothesis tests. We also introduce a generalization, termed $K$-Estimator (KE), that obeys the same bias and variance bounds as the TE and relies on a nearly arbitrary kernel function. We introduce modifications of $Q$-Learning and the Bootstrapped Deep $Q$-Network (BDQN) using the TE and the KE, and prove convergence in the tabular setting. Furthermore, we propose an adaptive variant of the TE-based BDQN that dynamically adjusts the significance level to minimize the absolute estimation bias. All proposed estimators and algorithms are thoroughly tested and validated on diverse tasks and environments, illustrating the bias control and performance potential of the TE and KE.
Two-sample tests evaluate whether two samples are realizations of the same distribution (the null hypothesis) or two different distributions (the alternative hypothesis). We consider a new setting for this problem where sample features are easily measured whereas sample labels are unknown and costly to obtain. Accordingly, we devise a three-stage framework in service of performing an effective two-sample test with only a small number of sample label queries: first, a classifier is trained with samples uniformly labeled to model the posterior probabilities of the labels; second, a novel query scheme dubbed \emph{bimodal query} is used to query labels of samples from both classes, and last, the classical Friedman-Rafsky (FR) two-sample test is performed on the queried samples. Theoretical analysis and extensive experiments performed on several datasets demonstrate that the proposed test controls the Type I error and has decreased Type II error relative to uniform querying and certainty-based querying. Source code for our algorithms and experimental results is available at \url{https://github.com/wayne0908/Label-Efficient-Two-Sample}.
We propose two novel nonparametric two-sample kernel tests based on the Maximum Mean Discrepancy (MMD). First, for a fixed kernel, we construct an MMD test using either permutations or a wild bootstrap, two popular numerical procedures to determine the test threshold. We prove that this test controls the probability of type I error non-asymptotically. Hence, it can be used reliably even in settings with small sample sizes as it remains well-calibrated, which differs from previous MMD tests which only guarantee correct test level asymptotically. When the difference in densities lies in a Sobolev ball, we prove minimax optimality of our MMD test with a specific kernel depending on the smoothness parameter of the Sobolev ball. In practice, this parameter is unknown and, hence, the optimal MMD test with this particular kernel cannot be used. To overcome this issue, we construct an aggregated test, called MMDAgg, which is adaptive to the smoothness parameter. The test power is maximised over the collection of kernels used, without requiring held-out data for kernel selection (which results in a loss of test power), or arbitrary kernel choices such as the median heuristic. We prove that MMDAgg still controls the level non-asymptotically, and achieves the minimax rate over Sobolev balls, up to an iterated logarithmic term. Our guarantees are not restricted to a specific type of kernel, but hold for any product of one-dimensional translation invariant characteristic kernels. We provide a user-friendly parameter-free implementation of MMDAgg using an adaptive collection of bandwidths. We demonstrate that MMDAgg significantly outperforms alternative state-of-the-art MMD-based two-sample tests on synthetic data satisfying the Sobolev smoothness assumption, and that, on real-world image data, MMDAgg closely matches the power of tests leveraging the use of models such as neural networks.
Network-valued data are encountered in a wide range of applications and pose challenges in learning due to their complex structure and absence of vertex correspondence. Typical examples of such problems include classification or grouping of protein structures and social networks. Various methods, ranging from graph kernels to graph neural networks, have been proposed that achieve some success in graph classification problems. However, most methods have limited theoretical justification, and their applicability beyond classification remains unexplored. In this work, we propose methods for clustering multiple graphs, without vertex correspondence, that are inspired by the recent literature on estimating graphons -- symmetric functions corresponding to infinite vertex limit of graphs. We propose a novel graph distance based on sorting-and-smoothing graphon estimators. Using the proposed graph distance, we present two clustering algorithms and show that they achieve state-of-the-art results. We prove the statistical consistency of both algorithms under Lipschitz assumptions on the graph degrees. We further study the applicability of the proposed distance for graph two-sample testing problems.
The smooth 1-Wasserstein distance (SWD) $W_1^\sigma$ was recently proposed as a means to mitigate the curse of dimensionality in empirical approximation while preserving the Wasserstein structure. Indeed, SWD exhibits parametric convergence rates and inherits the metric and topological structure of the classic Wasserstein distance. Motivated by the above, this work conducts a thorough statistical study of the SWD, including a high-dimensional limit distribution result for empirical $W_1^\sigma$, bootstrap consistency, concentration inequalities, and Berry-Esseen type bounds. The derived nondegenerate limit stands in sharp contrast with the classic empirical $W_1$, for which a similar result is known only in the one-dimensional case. We also explore asymptotics and characterize the limit distribution when the smoothing parameter $\sigma$ is scaled with $n$, converging to $0$ at a sufficiently slow rate. The dimensionality of the sampled distribution enters empirical SWD convergence bounds only through the prefactor (i.e., the constant). We provide a sharp characterization of this prefactor's dependence on the smoothing parameter and the intrinsic dimension. This result is then used to derive new empirical convergence rates for classic $W_1$ in terms of the intrinsic dimension. As applications of the limit distribution theory, we study two-sample testing and minimum distance estimation (MDE) under $W_1^\sigma$. We establish asymptotic validity of SWD testing, while for MDE, we prove measurability, almost sure convergence, and limit distributions for optimal estimators and their corresponding $W_1^\sigma$ error. Our results suggest that the SWD is well suited for high-dimensional statistical learning and inference.
High-dimensional data, where the dimension of the feature space is much larger than sample size, arise in a number of statistical applications. In this context, we construct the generalized multivariate sign transformation, defined as a vector divided by its norm. For different choices of the norm function, the resulting transformed vector adapts to certain geometrical features of the data distribution. Building up on this idea, we obtain one-sample and two-sample testing procedures for mean vectors of high-dimensional data using these generalized sign vectors. These tests are based on U-statistics using kernel inner products, do not require prohibitive assumptions, and are amenable to a fast randomization-based implementation. Through experiments in a number of data settings, we show that tests using generalized signs display higher power than existing tests, while maintaining nominal type-I error rates. Finally, we provide example applications on the MNIST and Minnesota Twin Studies genomic data.
Self-supervised metric learning has been a successful approach for learning a distance from an unlabeled dataset. The resulting distance is broadly useful for improving various distance-based downstream tasks, even when no information from downstream tasks is utilized in the metric learning stage. To gain insights into this approach, we develop a statistical framework to theoretically study how self-supervised metric learning can benefit downstream tasks in the context of multi-view data. Under this framework, we show that the target distance of metric learning satisfies several desired properties for the downstream tasks. On the other hand, our investigation suggests the target distance can be further improved by moderating each direction's weights. In addition, our analysis precisely characterizes the improvement by self-supervised metric learning on four commonly used downstream tasks: sample identification, two-sample testing, $k$-means clustering, and $k$-nearest neighbor classification. When the distance is estimated from an unlabeled dataset, we establish the upper bound on distance estimation's accuracy and the number of samples sufficient for downstream task improvement. Finally, numerical experiments are presented to support the theoretical results in the paper.
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.
The Maximum Mean Discrepancy (MMD) has been the state-of-the-art nonparametric test for tackling the two-sample problem. Its statistic is given by the difference in expectations of the witness function, a real-valued function defined as a weighted sum of kernel evaluations on a set of basis points. Typically the kernel is optimized on a training set, and hypothesis testing is performed on a separate test set to avoid overfitting (i.e., control type-I error). That is, the test set is used to simultaneously estimate the expectations and define the basis points, while the training set only serves to select the kernel and is discarded. In this work, we propose to use the training data to also define the weights and the basis points for better data efficiency. We show that 1) the new test is consistent and has a well-controlled type-I error; 2) the optimal witness function is given by a precision-weighted mean in the reproducing kernel Hilbert space associated with the kernel; and 3) the test power of the proposed test is comparable or exceeds that of the MMD and other modern tests, as verified empirically on challenging synthetic and real problems (e.g., Higgs data).
Discrepancy measures between probability distributions, often termed statistical distances, are ubiquitous in probability theory, statistics and machine learning. To combat the curse of dimensionality when estimating these distances from data, recent work has proposed smoothing out local irregularities in the measured distributions via convolution with a Gaussian kernel. Motivated by the scalability of this framework to high dimensions, we investigate the structural and statistical behavior of the Gaussian-smoothed $p$-Wasserstein distance $\mathsf{W}_p^{(\sigma)}$, for arbitrary $p\geq 1$. After establishing basic metric and topological properties of $\mathsf{W}_p^{(\sigma)}$, we explore the asymptotic statistical behavior of $\mathsf{W}_p^{(\sigma)}(\hat{\mu}_n,\mu)$, where $\hat{\mu}_n$ is the empirical distribution of $n$ independent observations from $\mu$. We prove that $\mathsf{W}_p^{(\sigma)}$ enjoys a parametric empirical convergence rate of $n^{-1/2}$, which contrasts the $n^{-1/d}$ rate for unsmoothed $\mathsf{W}_p$ when $d \geq 3$. Our proof relies on controlling $\mathsf{W}_p^{(\sigma)}$ by a $p$th-order smooth Sobolev distance $\mathsf{d}_p^{(\sigma)}$ and deriving the limit distribution of $\sqrt{n}\,\mathsf{d}_p^{(\sigma)}(\hat{\mu}_n,\mu)$, for all dimensions $d$. As applications, we provide asymptotic guarantees for two-sample testing and minimum distance estimation using $\mathsf{W}_p^{(\sigma)}$, with experiments for $p=2$ using a maximum mean discrepancy formulation of $\mathsf{d}_2^{(\sigma)}$.