With noisy intermediate-scale quantum computers showing great promise for near-term applications, a number of machine learning algorithms based on parametrized quantum circuits have been suggested as possible means to achieve learning advantages. Yet, our understanding of how these quantum machine learning models compare, both to existing classical models and to each other, remains limited. A big step in this direction has been made by relating them to so-called kernel methods from classical machine learning. By building on this connection, previous works have shown that a systematic reformulation of many quantum machine learning models as kernel models was guaranteed to improve their training performance. In this work, we first extend the applicability of this result to a more general family of parametrized quantum circuit models called data re-uploading circuits. Secondly, we show, through simple constructions and numerical simulations, that models defined and trained variationally can exhibit a critically better generalization performance than their kernel formulations, which is the true figure of merit of machine learning tasks. Our results constitute another step towards a more comprehensive theory of quantum machine learning models next to kernel formulations.

We propose a new class of random feature methods for linearizing softmax and Gaussian kernels called hybrid random features (HRFs) that automatically adapt the quality of kernel estimation to provide most accurate approximation in the defined regions of interest. Special instantiations of HRFs lead to well-known methods such as trigonometric (Rahimi and Recht, 2007) or (recently introduced in the context of linear-attention Transformers) positive random features (Choromanski et al., 2021). By generalizing Bochner's Theorem for softmax/Gaussian kernels and leveraging random features for compositional kernels, the HRF-mechanism provides strong theoretical guarantees - unbiased approximation and strictly smaller worst-case relative errors than its counterparts. We conduct exhaustive empirical evaluation of HRF ranging from pointwise kernel estimation experiments, through tests on data admitting clustering structure to benchmarking implicit-attention Transformers (also for downstream Robotics applications), demonstrating its quality in a wide spectrum of machine learning problems.

Recently, with the digitalization of medicine, the utilization of real-world medical data collected from clinical sites has been attracting attention. In this study, quantum computing was applied to a linear non-Gaussian acyclic model to discover causal relationships from real-world medical data alone. Specifically, the independence measure of DirectLiNGAM, a causal discovery algorithm, was calculated using the quantum kernel and its accuracy on real-world medical data was verified. When DirectLiNGAM with the quantum kernel (qLiNGAM) was applied to real-world medical data, a case was confirmed in which the causal structure could be correctly estimated when the amount of data was small, which was not possible with existing methods. It is suggested that qLiNGAM may be able to discover new medical knowledge and contribute to the solution of medical problems, even when only a small amount of data is available.

Some response surface functions in complex engineering systems are usually highly nonlinear, unformed, and expensive-to-evaluate. To tackle this challenge, Bayesian optimization, which conducts sequential design via a posterior distribution over the objective function, is a critical method used to find the global optimum of black-box functions. Kernel functions play an important role in shaping the posterior distribution of the estimated function. The widely used kernel function, e.g., radial basis function (RBF), is very vulnerable and susceptible to outliers; the existence of outliers is causing its Gaussian process surrogate model to be sporadic. In this paper, we propose a robust kernel function, Asymmetric Elastic Net Radial Basis Function (AEN-RBF). Its validity as a kernel function and computational complexity are evaluated. When compared to the baseline RBF kernel, we prove theoretically that AEN-RBF can realize smaller mean squared prediction error under mild conditions. The proposed AEN-RBF kernel function can also realize faster convergence to the global optimum. We also show that the AEN-RBF kernel function is less sensitive to outliers, and hence improves the robustness of the corresponding Bayesian optimization with Gaussian processes. Through extensive evaluations carried out on synthetic and real-world optimization problems, we show that AEN-RBF outperforms existing benchmark kernel functions.

Spectral approximation and variational inducing learning for the Gaussian process are two popular methods to reduce computational complexity. However, in previous research, those methods always tend to adopt the orthonormal basis functions, such as eigenvectors in the Hilbert space, in the spectrum method, or decoupled orthogonal components in the variational framework. In this paper, inspired by quantum physics, we introduce a novel basis function, which is tunable, local and bounded, to approximate the kernel function in the Gaussian process. There are two adjustable parameters in these functions, which control their orthogonality to each other and limit their boundedness. And we conduct extensive experiments on open-source datasets to testify its performance. Compared to several state-of-the-art methods, it turns out that the proposed method can obtain satisfactory or even better results, especially with poorly chosen kernel functions.

Determinantal Point Process (DPPs) are statistical models for repulsive point patterns. Both sampling and inference are tractable for DPPs, a rare feature among models with negative dependence that explains their popularity in machine learning and spatial statistics. Parametric and nonparametric inference methods have been proposed in the finite case, i.e. when the point patterns live in a finite ground set. In the continuous case, only parametric methods have been investigated, while nonparametric maximum likelihood for DPPs -- an optimization problem over trace-class operators -- has remained an open question. In this paper, we show that a restricted version of this maximum likelihood (MLE) problem falls within the scope of a recent representer theorem for nonnegative functions in an RKHS. This leads to a finite-dimensional problem, with strong statistical ties to the original MLE. Moreover, we propose, analyze, and demonstrate a fixed point algorithm to solve this finite-dimensional problem. Finally, we also provide a controlled estimate of the correlation kernel of the DPP, thus providing more interpretability.

As the analytic tools become more powerful, and more data are generated on a daily basis, the issue of data privacy arises. This leads to the study of the design of privacy-preserving machine learning algorithms. Given two objectives, namely, utility maximization and privacy-loss minimization, this work is based on two previously non-intersecting regimes -- Compressive Privacy and multi-kernel method. Compressive Privacy is a privacy framework that employs utility-preserving lossy-encoding scheme to protect the privacy of the data, while multi-kernel method is a kernel based machine learning regime that explores the idea of using multiple kernels for building better predictors. The compressive multi-kernel method proposed consists of two stages -- the compression stage and the multi-kernel stage. The compression stage follows the Compressive Privacy paradigm to provide the desired privacy protection. Each kernel matrix is compressed with a lossy projection matrix derived from the Discriminant Component Analysis (DCA). The multi-kernel stage uses the signal-to-noise ratio (SNR) score of each kernel to non-uniformly combine multiple compressive kernels. The proposed method is evaluated on two mobile-sensing datasets -- MHEALTH and HAR -- where activity recognition is defined as utility and person identification is defined as privacy. The results show that the compression regime is successful in privacy preservation as the privacy classification accuracies are almost at the random-guess level in all experiments. On the other hand, the novel SNR-based multi-kernel shows utility classification accuracy improvement upon the state-of-the-art in both datasets. These results indicate a promising direction for research in privacy-preserving machine learning.

It is a commonly held belief that enforcing invariance improves generalisation. Although this approach enjoys widespread popularity, it is only very recently that a rigorous theoretical demonstration of this benefit has been established. In this work we build on the function space perspective of Elesedy and Zaidi arXiv:2102.10333 to derive a strictly non-zero generalisation benefit of incorporating invariance in kernel ridge regression when the target is invariant to the action of a compact group. We study invariance enforced by feature averaging and find that generalisation is governed by a notion of effective dimension that arises from the interplay between the kernel and the group. In building towards this result, we find that the action of the group induces an orthogonal decomposition of both the reproducing kernel Hilbert space and its kernel, which may be of interest in its own right.

Interacting particle or agent systems that display a rich variety of collection motions are ubiquitous in science and engineering. A fundamental and challenging goal is to understand the link between individual interaction rules and collective behaviors. In this paper, we study the data-driven discovery of distance-based interaction laws in second-order interacting particle systems. We propose a learning approach that models the latent interaction kernel functions as Gaussian processes, which can simultaneously fulfill two inference goals: one is the nonparametric inference of interaction kernel function with the pointwise uncertainty quantification, and the other one is the inference of unknown parameters in the non-collective forces of the system. We formulate learning interaction kernel functions as a statistical inverse problem and provide a detailed analysis of recoverability conditions, establishing that a coercivity condition is sufficient for recoverability. We provide a finite-sample analysis, showing that our posterior mean estimator converges at an optimal rate equal to the one in the classical 1-dimensional Kernel Ridge regression. Numerical results on systems that exhibit different collective behaviors demonstrate efficient learning of our approach from scarce noisy trajectory data.

I propose a practical procedure based on bias correction and sample splitting to calculate confidence intervals for functionals of generic kernel methods, i.e. nonparametric estimators learned in a reproducing kernel Hilbert space (RKHS). For example, an analyst may desire confidence intervals for functionals of kernel ridge regression. I propose a bias correction that mirrors kernel ridge regression. The framework encompasses (i) evaluations over discrete domains, (ii) derivatives over continuous domains, (iii) treatment effects of discrete treatments, and (iv) incremental treatment effects of continuous treatments. For the target quantity, whether it is (i)-(iv), I prove root-n consistency, Gaussian approximation, and semiparametric efficiency by finite sample arguments. I show that the classic assumptions of RKHS learning theory also imply inference.