Simulation-based inference (SBI) is rapidly becoming the preferred framework for estimating parameters of intractable models in science and engineering. A significant challenge in this context is the large computational cost of simulating data from complex models, and the fact that this cost often depends on parameter values. We therefore propose \emph{cost-aware SBI methods} which can significantly reduce the cost of existing sampling-based SBI methods, such as neural SBI and approximate Bayesian computation. This is achieved through a combination of rejection and self-normalised importance sampling, which significantly reduces the number of expensive simulations needed. Our approach is studied extensively on models from epidemiology to telecommunications engineering, where we obtain significant reductions in the overall cost of inference.

This paper considers the challenging computational task of estimating nested expectations. Existing algorithms, such as nested Monte Carlo or multilevel Monte Carlo, are known to be consistent but require a large number of samples at both inner and outer levels to converge. Instead, we propose a novel estimator consisting of nested kernel quadrature estimators and we prove that it has a faster convergence rate than all baseline methods when the integrands have sufficient smoothness. We then demonstrate empirically that our proposed method does indeed require the fewest number of samples to estimate nested expectations over a range of real-world application areas from Bayesian optimisation to option pricing and health economics.

State-space formulations allow for Gaussian process (GP) regression with linear-in-time computational cost in spatio-temporal settings, but performance typically suffers in the presence of outliers. In this paper, we adapt and specialise the *robust and conjugate GP (RCGP)* framework of Altamirano et al. (2024) to the spatio-temporal setting. In doing so, we obtain an outlier-robust spatio-temporal GP with a computational cost comparable to classical spatio-temporal GPs. We also overcome the three main drawbacks of RCGPs: their unreliable performance when the prior mean is chosen poorly, their lack of reliable uncertainty quantification, and the need to carefully select a hyperparameter by hand. We study our method extensively in finance and weather forecasting applications, demonstrating that it provides a reliable approach to spatio-temporal modelling in the presence of outliers.

Embedding probability distributions into reproducing kernel Hilbert spaces (RKHS) has enabled powerful nonparametric methods such as the maximum mean discrepancy (MMD), a statistical distance with strong theoretical and computational properties. At its core, the MMD relies on kernel mean embeddings to represent distributions as mean functions in RKHS. However, it remains unclear if the mean function is the only meaningful RKHS representation. Inspired by generalised quantiles, we introduce the notion of kernel quantile embeddings (KQEs). We then use KQEs to construct a family of distances that: (i) are probability metrics under weaker kernel conditions than MMD; (ii) recover a kernelised form of the sliced Wasserstein distance; and (iii) can be efficiently estimated with near-linear cost. Through hypothesis testing, we show that these distances offer a competitive alternative to MMD and its fast approximations.

Neural simulation-based inference (SBI) is a popular set of methods for Bayesian inference when models are only available in the form of a simulator. These methods are widely used in the sciences and engineering, where writing down a likelihood can be significantly more challenging than constructing a simulator. However, the performance of neural SBI can suffer when simulators are computationally expensive, thereby limiting the number of simulations that can be performed. In this paper, we propose a novel approach to neural SBI which leverages multilevel Monte Carlo techniques for settings where several simulators of varying cost and fidelity are available. We demonstrate through both theoretical analysis and extensive experiments that our method can significantly enhance the accuracy of SBI methods given a fixed computational budget.

We propose kernel-based hypothesis tests for the challenging composite testing problem, where we are interested in whether the data comes from any distribution in some parametric family. Our tests make use of minimum distance estimators based on kernel-based distances such as the maximum mean discrepancy. As our main result, we show that we are able to estimate the parameter and conduct our test on the same data (without data splitting), while maintaining a correct test level. We also prove that the popular wild bootstrap will lead to an overly conservative test, and show that the parametric bootstrap is consistent and can lead to significantly improved performance in practice. Our approach is illustrated on a range of problems, including testing for goodness-of-fit of a non-parametric density model, and an intractable generative model of a biological cellular network.

Goodness-of-fit testing is often criticized for its lack of practical relevance: since "all models are wrong", the null hypothesis that the data conform to our model is ultimately always rejected as the sample size grows. Despite this, probabilistic models are still used extensively, raising the more pertinent question of whether the model is good enough for the task at hand. This question can be formalized as a robust goodness-of-fit testing problem by asking whether the data were generated from a distribution that is a mild perturbation of the model. In this paper, we show that existing kernel goodness-of-fit tests are not robust under common notions of robustness including both qualitative and quantitative robustness. We further show that robustification techniques using tilted kernels, while effective in the parameter estimation literature, are not sufficient to ensure both types of robustness in the testing setting. To address this, we propose the first robust kernel goodness-of-fit test, which resolves this open problem by using kernel Stein discrepancy (KSD) balls. This framework encompasses many well-known perturbation models, such as Huber's contamination and density-band models.

To enable closed form conditioning, a common assumption in Gaussian process (GP) regression is independent and identically distributed Gaussian observation noise. This strong and simplistic assumption is often violated in practice, which leads to unreliable inferences and uncertainty quantification. Unfortunately, existing methods for robustifying GPs break closed-form conditioning, which makes them less attractive to practitioners and significantly more computationally expensive. In this paper, we demonstrate how to perform provably robust and conjugate Gaussian process (RCGP) regression at virtually no additional cost using generalised Bayesian inference. RCGP is particularly versatile as it enables exact conjugate closed form updates in all settings where standard GPs admit them. To demonstrate its strong empirical performance, we deploy RCGP for problems ranging from Bayesian optimisation to sparse variational Gaussian processes.

We derive a novel, provably robust, efficient, and closed-form Bayesian update rule for online filtering in state-space models in the presence of outliers and misspecified measurement models. Our method combines generalised Bayesian inference with filtering methods such as the extended and ensemble Kalman filter. We use the former to show robustness and the latter to ensure computational efficiency in the case of nonlinear models. Our method matches or outperforms other robust filtering methods (such as those based on variational Bayes) at a much lower computational cost. We show this empirically on a range of filtering problems with outlier measurements, such as object tracking, state estimation in high-dimensional chaotic systems, and online learning of neural networks.

We propose a novel approach for estimating conditional or parametric expectations in the setting where obtaining samples or evaluating integrands is costly. Through the framework of probabilistic numerical methods (such as Bayesian quadrature), our novel approach allows to incorporates prior information about the integrands especially the prior smoothness knowledge about the integrands and the conditional expectation. As a result, our approach provides a way of quantifying uncertainty and leads to a fast convergence rate, which is confirmed both theoretically and empirically on challenging tasks in Bayesian sensitivity analysis, computational finance and decision making under uncertainty.

Multilevel Monte Carlo is a key tool for approximating integrals involving expensive scientific models. The idea is to use approximations of the integrand to construct an estimator with improved accuracy over classical Monte Carlo. We propose to further enhance multilevel Monte Carlo through Bayesian surrogate models of the integrand, focusing on Gaussian process models and the associated Bayesian quadrature estimators. We show, using both theory and numerical experiments, that our approach can lead to significant improvements in accuracy when the integrand is expensive and smooth, and when the dimensionality is small or moderate. We conclude the paper with a case study illustrating the potential impact of our method in landslide-generated tsunami modelling, where the cost of each integrand evaluation is typically too large for operational settings.

This paper proposes an online, provably robust, and scalable Bayesian approach for changepoint detection. The resulting algorithm has key advantages over previous work: it provides provable robustness by leveraging the generalised Bayesian perspective, and also addresses the scalability issues of previous attempts. Specifically, the proposed generalised Bayesian formalism leads to conjugate posteriors whose parameters are available in closed form by leveraging diffusion score matching. The resulting algorithm is exact, can be updated through simple algebra, and is more than 10 times faster than its closest competitor.

Likelihood-free inference methods typically make use of a distance between simulated and real data. A common example is the maximum mean discrepancy (MMD), which has previously been used for approximate Bayesian computation, minimum distance estimation, generalised Bayesian inference, and within the nonparametric learning framework. The MMD is commonly estimated at a root-$m$ rate, where $m$ is the number of simulated samples. This can lead to significant computational challenges since a large $m$ is required to obtain an accurate estimate, which is crucial for parameter estimation. In this paper, we propose a novel estimator for the MMD with significantly improved sample complexity. The estimator is particularly well suited for computationally expensive smooth simulators with low- to mid-dimensional inputs. This claim is supported through both theoretical results and an extensive simulation study on benchmark simulators.

Control variates are variance reduction tools for Monte Carlo estimators. They can provide significant variance reduction, but usually require a large number of samples, which can be prohibitive when sampling or evaluating the integrand is computationally expensive. Furthermore, there are many scenarios where we need to compute multiple related integrals simultaneously or sequentially, which can further exacerbate computational costs. In this paper, we propose vector-valued control variates, an extension of control variates which can be used to reduce the variance of multiple Monte Carlo estimators jointly. This allows for the transfer of information across integration tasks, and hence reduces the need for a large number of samples. We focus on control variates based on kernel interpolants and our novel construction is obtained through a generalised Stein identity and the development of novel matrix-valued Stein reproducing kernels. We demonstrate our methodology on a range of problems including multifidelity modelling, Bayesian inference for dynamical systems, and model evidence computation through thermodynamic integration.

Control variates can be a powerful tool to reduce the variance of Monte Carlo estimators, but constructing effective control variates can be challenging when the number of samples is small. In this paper, we show that when a large number of related integrals need to be computed, it is possible to leverage the similarity between these integration tasks to improve performance even when the number of samples per task is very small. Our approach, called meta learning CVs (Meta-CVs), can be used for up to hundreds or thousands of tasks. Our empirical assessment indicates that Meta-CVs can lead to significant variance reduction in such settings, and our theoretical analysis establishes general conditions under which Meta-CVs can be successfully trained.

Simulator-based models are models for which the likelihood is intractable but simulation of synthetic data is possible. They are often used to describe complex real-world phenomena, and as such can often be misspecified in practice. Unfortunately, existing Bayesian approaches for simulators are known to perform poorly in those cases. In this paper, we propose a novel algorithm based on the posterior bootstrap and maximum mean discrepancy estimators. This leads to a highly-parallelisable Bayesian inference algorithm with strong robustness properties. This is demonstrated through an in-depth theoretical study which includes generalisation bounds and proofs of frequentist consistency and robustness of our posterior. The approach is then assessed on a range of examples including a g-and-k distribution and a toggle-switch model.

Bayesian neural networks attempt to combine the strong predictive performance of neural networks with formal quantification of uncertainty associated with the predictive output in the Bayesian framework. However, it remains unclear how to endow the parameters of the network with a prior distribution that is meaningful when lifted into the output space of the network. A possible solution is proposed that enables the user to posit an appropriate Gaussian process covariance function for the task at hand. Our approach constructs a prior distribution for the parameters of the network, called a ridgelet prior, that approximates the posited Gaussian process in the output space of the network. In contrast to existing work on the connection between neural networks and Gaussian processes, our analysis is non-asymptotic, with finite sample-size error bounds provided. This establishes the universality property that a Bayesian neural network can approximate any Gaussian process whose covariance function is sufficiently regular. Our experimental assessment is limited to a proof-of-concept, where we demonstrate that the ridgelet prior can out-perform an unstructured prior on regression problems for which a suitable Gaussian process prior can be provided.

Gaussian processes are ubiquitous in machine learning, statistics, and applied mathematics. They provide a flexible modelling framework for approximating functions, whilst simultaneously quantifying uncertainty. However, this is only true when the model is well-specified, which is often not the case in practice. In this paper, we study the properties of Gaussian process means when the smoothness of the model and the likelihood function are misspecified. In this setting, an important theoretical question of practical relevance is how accurate the Gaussian process approximations will be given the chosen model and the extent of the misspecification. The answer to this problem is particularly useful since it can inform our choice of model and experimental design. In particular, we describe how the experimental design and choice of kernel and kernel hyperparameters can be adapted to alleviate model misspecification.

Bayesian quadrature (BQ) is a method for solving numerical integration problems in a Bayesian manner, which allows users to quantify their uncertainty about the solution. The standard approach to BQ is based on a Gaussian process (GP) approximation of the integrand. As a result, BQ is inherently limited to cases where GP approximations can be done in an efficient manner, thus often prohibiting very high-dimensional or non-smooth target functions. This paper proposes to tackle this issue with a new Bayesian numerical integration algorithm based on Bayesian Additive Regression Trees (BART) priors, which we call BART-Int. BART priors are easy to tune and well-suited for discontinuous functions. We demonstrate that they also lend themselves naturally to a sequential design setting and that explicit convergence rates can be obtained in a variety of settings. The advantages and disadvantages of this new methodology are highlighted on a set of benchmark tests including the Genz functions, on a rare-event simulation problem and on a Bayesian survey design problem.

An important task in machine learning and statistics is the approximation of a probability measure by an empirical measure supported on a discrete point set. Stein Points are a class of algorithms for this task, which proceed by sequentially minimising a Stein discrepancy between the empirical measure and the target and, hence, require the solution of a non-convex optimisation problem to obtain each new point. This paper removes the need to solve this optimisation problem by, instead, selecting each new point based on a Markov chain sample path. This significantly reduces the computational cost of Stein Points and leads to a suite of algorithms that are straightforward to implement. The new algorithms are illustrated on a set of challenging Bayesian inference problems, and rigorous theoretical guarantees of consistency are established.

When maximum likelihood estimation is infeasible, one often turns to score matching, contrastive divergence, or minimum probability flow to obtain tractable parameter estimates. We provide a unifying perspective of these techniques as minimum Stein discrepancy estimators, and use this lens to design new diffusion kernel Stein discrepancy (DKSD) and diffusion score matching (DSM) estimators with complementary strengths. We establish the consistency, asymptotic normality, and robustness of DKSD and DSM estimators, then derive stochastic Riemannian gradient descent algorithms for their efficient optimisation. The main strength of our methodology is its flexibility, which allows us to design estimators with desirable properties for specific models at hand by carefully selecting a Stein discrepancy. We illustrate this advantage for several challenging problems for score matching, such as non-smooth, heavy-tailed or light-tailed densities.

An important task in computational statistics and machine learning is to approximate a posterior distribution $p(x)$ with an empirical measure supported on a set of representative points $\{x_i\}_{i=1}^n$. This paper focuses on methods where the selection of points is essentially deterministic, with an emphasis on achieving accurate approximation when $n$ is small. To this end, we present Stein Points. The idea is to exploit either a greedy or a conditional gradient method to iteratively minimise a kernel Stein discrepancy between the empirical measure and $p(x)$. Our empirical results demonstrate that Stein Points enable accurate approximation of the posterior at modest computational cost. In addition, theoretical results are provided to establish convergence of the method.

Bayesian probabilistic numerical methods are a set of tools providing posterior distributions on the output of numerical methods. The use of these methods is usually motivated by the fact that they can represent our uncertainty due to incomplete/finite information about the continuous mathematical problem being approximated. In this paper, we demonstrate that this paradigm can provide additional advantages, such as the possibility of transferring information between several numerical methods. This allows users to represent uncertainty in a more faithful manner and, as a by-product, provide increased numerical efficiency. We propose the first such numerical method by extending the well-known Bayesian quadrature algorithm to the case where we are interested in computing the integral of several related functions. We then prove convergence rates for the method in the well-specified and misspecified cases, and demonstrate its efficiency in the context of multi-fidelity models for complex engineering systems and a problem of global illumination in computer graphics.

The standard Kernel Quadrature method for numerical integration with random point sets (also called Bayesian Monte Carlo) is known to converge in root mean square error at a rate determined by the ratio s/d, where s and d encode the smoothness and dimension of the integrand. However, an empirical investigation reveals that the rate constant C is highly sensitive to the distribution of the random points. In contrast to standard Monte Carlo integration, for which optimal importance sampling is well-understood, the sampling distribution that minimises C for Kernel Quadrature does not admit a closed form. This paper argues that the practical choice of sampling distribution is an important open problem. One solution is considered; a novel automatic approach based on adaptive tempering and sequential Monte Carlo. Empirical results demonstrate a dramatic reduction in integration error of up to 4 orders of magnitude can be achieved with the proposed method.

This paper studies the numerical computation of integrals, representing estimates or predictions, over the output $f(x)$ of a computational model with respect to a distribution $p(\mathrm{d}x)$ over uncertain inputs $x$ to the model. For the functional cardiac models that motivate this work, neither $f$ nor $p$ possess a closed-form expression and evaluation of either requires $\approx$ 100 CPU hours, precluding standard numerical integration methods. Our proposal is to treat integration as an estimation problem, with a joint model for both the a priori unknown function $f$ and the a priori unknown distribution $p$. The result is a posterior distribution over the integral that explicitly accounts for dual sources of numerical approximation error due to a severely limited computational budget. This construction is applied to account, in a statistically principled manner, for the impact of numerical errors that (at present) are confounding factors in functional cardiac model assessment.

There is renewed interest in formulating integration as an inference problem, motivated by obtaining a full distribution over numerical error that can be propagated through subsequent computation. Current methods, such as Bayesian Quadrature, demonstrate impressive empirical performance but lack theoretical analysis. An important challenge is to reconcile these probabilistic integrators with rigorous convergence guarantees. In this paper, we present the first probabilistic integrator that admits such theoretical treatment, called Frank-Wolfe Bayesian Quadrature (FWBQ). Under FWBQ, convergence to the true value of the integral is shown to be exponential and posterior contraction rates are proven to be superexponential. In simulations, FWBQ is competitive with state-of-the-art methods and out-performs alternatives based on Frank-Wolfe optimisation. Our approach is applied to successfully quantify numerical error in the solution to a challenging model choice problem in cellular biology.