Siu Lun Chau

Masaki Adachi, Brady Planden, David A. Howey et al. · oxford

Like many optimizers, Bayesian optimization often falls short of gaining user trust due to opacity. While attempts have been made to develop human-centric optimizers, they typically assume user knowledge is well-specified and error-free, employing users mainly as supervisors of the optimization process. We relax these assumptions and propose a more balanced human-AI partnership with our Collaborative and Explainable Bayesian Optimization (CoExBO) framework. Instead of explicitly requiring a user to provide a knowledge model, CoExBO employs preference learning to seamlessly integrate human insights into the optimization, resulting in algorithmic suggestions that resonate with user preference. CoExBO explains its candidate selection every iteration to foster trust, empowering users with a clearer grasp of the optimization. Furthermore, CoExBO offers a no-harm guarantee, allowing users to make mistakes; even with extreme adversarial interventions, the algorithm converges asymptotically to a vanilla Bayesian optimization. We validate CoExBO's efficacy through human-AI teaming experiments in lithium-ion battery design, highlighting substantial improvements over conventional methods. Code is available https://github.com/ma921/CoExBO.

Simon Föll, Alina Dubatovka, Eugen Ernst et al. · oxford

The phenomenon of distribution shift (DS) occurs when a dataset at test time differs from the dataset at training time, which can significantly impair the performance of a machine learning model in practical settings due to a lack of knowledge about the data's distribution at test time. To address this problem, we postulate that real-world distributions are composed of latent Invariant Elementary Distributions (I.E.D) across different domains. This assumption implies an invariant structure in the solution space that enables knowledge transfer to unseen domains. To exploit this property for domain generalization, we introduce a modular neural network layer consisting of Gated Domain Units (GDUs) that learn a representation for each latent elementary distribution. During inference, a weighted ensemble of learning machines can be created by comparing new observations with the representations of each elementary distribution. Our flexible framework also accommodates scenarios where explicit domain information is not present. Extensive experiments on image, text, and graph data show consistent performance improvement on out-of-training target domains. These findings support the practicality of the I.E.D assumption and the effectiveness of GDUs for domain generalisation.

Robert Hu, Siu Lun Chau, Jaime Ferrando Huertas et al. · oxford

While preference modelling is becoming one of the pillars of machine learning, the problem of preference explanation remains challenging and underexplored. In this paper, we propose \textsc{Pref-SHAP}, a Shapley value-based model explanation framework for pairwise comparison data. We derive the appropriate value functions for preference models and further extend the framework to model and explain \emph{context specific} information, such as the surface type in a tennis game. To demonstrate the utility of \textsc{Pref-SHAP}, we apply our method to a variety of synthetic and real-world datasets and show that richer and more insightful explanations can be obtained over the baseline.

Kiet Q. H. Vo, Muneeb Aadil, Siu Lun Chau et al. · oxford

We study the problem of agent selection in causal strategic learning under multiple decision makers and address two key challenges that come with it. Firstly, while much of prior work focuses on studying a fixed pool of agents that remains static regardless of their evaluations, we consider the impact of selection procedure by which agents are not only evaluated, but also selected. When each decision maker unilaterally selects agents by maximising their own utility, we show that the optimal selection rule is a trade-off between selecting the best agents and providing incentives to maximise the agents' improvement. Furthermore, this optimal selection rule relies on incorrect predictions of agents' outcomes. Hence, we study the conditions under which a decision maker's optimal selection rule will not lead to deterioration of agents' outcome nor cause unjust reduction in agents' selection chance. To that end, we provide an analytical form of the optimal selection rule and a mechanism to retrieve the causal parameters from observational data, under certain assumptions on agents' behaviour. Secondly, when there are multiple decision makers, the interference between selection rules introduces another source of biases in estimating the underlying causal parameters. To address this problem, we provide a cooperative protocol which all decision makers must collectively adopt to recover the true causal parameters. Lastly, we complement our theoretical results with simulation studies. Our results highlight not only the importance of causal modeling as a strategy to mitigate the effect of gaming, as suggested by previous work, but also the need of a benevolent regulator to enable it.

Xabier Gonzalez-Garcia, Siu Lun Chau, Julian Rodemann et al. · oxford

Credal sets, i.e., closed convex sets of probability measures, provide a natural framework to represent aleatoric and epistemic uncertainty in machine learning. Yet how to quantify these two types of uncertainty for a given credal set, particularly in multiclass classification, remains underexplored. In this paper, we propose a distance-based approach to quantify total, aleatoric, and epistemic uncertainty for credal sets. Concretely, we introduce a family of such measures within the framework of Integral Probability Metrics (IPMs). The resulting quantities admit clear semantic interpretations, satisfy natural theoretical desiderata, and remain computationally tractable for common choices of IPMs. We instantiate the framework with the total variation distance and obtain simple, efficient uncertainty measures for multiclass classification. In the binary case, this choice recovers established uncertainty measures, for which a principled multiclass generalization has so far been missing. Empirical results confirm practical usefulness, with favorable performance at low computational cost.

Yuqi Zhang, Krikamol Muandet, Dino Sejdinovic et al. · oxford

Instrumental variable (IV) and proximal causal learning (Proxy) methods are central frameworks for causal inference in the presence of unobserved confounding. Despite substantial methodological advances, existing approaches rarely provide reliable epistemic uncertainty (EU) quantification. We address this gap through a Deconditional Gaussian Process (DGP) framework for uncertainty-aware causal learning. Our formulation recovers popular kernel estimators as the posterior mean, ensuring predictive precision, while the posterior variance yields principled and well-calibrated EU. Moreover, the probabilistic structure enables systematic model selection via marginal log-likelihood optimization. Empirical results demonstrate strong predictive performance alongside informative EU quantification, evaluated via empirical coverage frequencies and decision-aware accuracy rejection curves. Together, our approach provides a unified, practical solution for causal inference under unobserved confounding with reliable uncertainty.

Kaizheng Wang, Yunjia Wang, Fabio Cuzzolin et al. · oxford

Epistemic uncertainty in neural networks is commonly modeled using two second-order paradigms: distribution-based representations, which rely on posterior parameter distributions, and set-based representations based on credal sets (convex sets of probability distributions). These frameworks are often regarded as fundamentally non-comparable due to differing semantics, assumptions, and evaluation practices, leaving their relative merits unclear. Empirical comparisons are further confounded by variations in the underlying predictive models. To clarify this issue, we present a controlled comparative study enabling principled, like-for-like evaluation of the two paradigms. Both representations are constructed from the same finite collection of predictive distributions generated by a shared neural network, isolating representational effects from predictive accuracy. Our study evaluates each representation through the lens of 3 uncertainty measures across 8 benchmarks, including selective prediction and out-of-distribution detection, spanning 6 underlying predictive models and 10 independent runs per configuration. Our results show that meaningful comparison between these seemingly non-comparable frameworks is both feasible and informative, providing insights into how second-order representation choices impact practical uncertainty-aware performance.

Michele Caprio, Katerina Papagiannouli, Siu Lun Chau et al. · oxford

We propose a robust Bayesian formulation of random feature (RF) regression that accounts explicitly for prior and likelihood misspecification via Huber-style contamination sets. Starting from the classical equivalence between ridge-regularized RF training and Bayesian inference with Gaussian priors and likelihoods, we replace the single prior and likelihood with $ε$- and $η$-contaminated credal sets, respectively, and perform inference using pessimistic generalized Bayesian updating. We derive explicit and tractable bounds for the resulting lower and upper posterior predictive densities. These bounds show that, when contamination is moderate, prior and likelihood ambiguity effectively acts as a direct contamination of the posterior predictive distribution, yielding uncertainty envelopes around the classical Gaussian predictive. We introduce an Imprecise Highest Density Region (IHDR) for robust predictive uncertainty quantification and show that it admits an efficient outer approximation via an adjusted Gaussian credible interval. We further obtain predictive variance bounds (under a mild truncation approximation for the upper bound) and prove that they preserve the leading-order proportional-growth asymptotics known for RF models. Together, these results establish a robustness theory for Bayesian random features: predictive uncertainty remains computationally tractable, inherits the classical double-descent phase structure, and is improved by explicit worst-case guarantees under bounded prior and likelihood misspecification.

Majid Mohammadi, Grigory Reznikov, Pavel Sinitcyn et al.

We study the efficient computation of Shapley values for \emph{product games} -- cooperative games in which the coalition value factorizes as a product of per-player terms. Such games arise in machine learning explainability whenever the value function inherits a multiplicative structure from the underlying model, as in kernel methods with product kernels and tree-based models. Our key result is that the Shapley value of each player in a product game admits an exact one-dimensional integral representation: the weighted sum over exponentially many feature coalitions collapses to the integral of a degree-$(d-1)$ polynomial over $[0,1]$, where $d$ is the total number of features. This yields a Gauss--Legendre quadrature scheme that is \emph{provably exact} whenever the number of nodes satisfies $m_q \geq \lceil d/2 \rceil$, and otherwise provides a \emph{near-exact} approximation with error provably decaying geometrically in $m_q$. In practice, a few hundred nodes can achieve highly precise estimates even with thousands of features. Building on this formulation, we derive a numerically stable implementation via log-space evaluation, together with an efficient parallel implementation based on associative scan primitives that achieves $O(d\,m_q)$ total work and $O(\log d)$ parallel time. Experiments show that \textsc{QuadraSHAP} is the fastest numerically stable method across all tested configurations.

Siu Lun Chau, Soroush H. Zargarbashi, Yusuf Sale et al.

We study the problem of quantifying epistemic predictive uncertainty (EPU) -- that is, uncertainty faced at prediction time due to the existence of multiple plausible predictive models -- within the framework of conformal prediction (CP). To expose the implicit model multiplicity underlying CP, we build on recent results showing that, under a mild assumption, any full CP procedure induces a set of closed and convex predictive distributions, commonly referred to as a credal set. Importantly, the conformal prediction region (CPR) coincides exactly with the set of labels to which all distributions in the induced credal set assign probability at least $1-α$. As our first contribution, we prove that this characterisation also holds in split CP. Building on this connection, we then propose a computationally efficient and analytically tractable uncertainty measure, based on \emph{Maximum Mean Imprecision}, to quantify the EPU by measuring the degree of conflicting information within the induced credal set. Experiments on active learning and selective classification demonstrate that the quantified EPU provides substantially more informative and fine-grained uncertainty assessments than reliance on CPR size alone. More broadly, this work highlights the potential of CP serving as a principled basis for decision-making under epistemic uncertainty.

Anita Yang, Krikamol Muandet, Michele Caprio et al.

Despite the growing demand for eliciting uncertainty from large language models (LLMs), empirical evidence suggests that LLM behavior is not always adequately captured by the elicitation techniques developed under the classical probabilistic uncertainty framework. This mismatch leads to systematic failure modes, particularly in settings that involve ambiguous question-answering, in-context learning, and self-reflection. To address this, we propose novel prompt-based uncertainty elicitation techniques grounded in \emph{imprecise probabilities}, a principled framework for repesenting and eliciting higher-order uncertainty. Here, first-order uncertainty captures uncertainty over possible responses to a prompt, while second-order uncertainty (uncertainty about uncertainty) quantifies indeterminacy in the underlying probability model itself. We introduce general-purpose prompting and post-processing procedures to directly elicit and quantify both orders of uncertainty, and demonstrate their effectiveness across diverse settings. Our approach enables more faithful uncertainty reporting from LLMs, improving credibility and supporting downstream decision-making.

Kaizheng Wang, Ghifari Adam Faza, Fabio Cuzzolin et al.

Credal predictors are models that are aware of epistemic uncertainty and produce a convex set of probabilistic predictions. They offer a principled way to quantify predictive epistemic uncertainty (EU) and have been shown to improve model robustness in various settings. However, most state-of-the-art methods mainly define EU as disagreement caused by random training initializations, which mostly reflects sensitivity to optimization randomness rather than uncertainty from deeper sources. To address this, we define EU as disagreement among models trained with varying relaxations of the i.i.d. assumption between training and test data. Based on this idea, we propose CreDRO, which learns an ensemble of plausible models through distributionally robust optimization. As a result, CreDRO captures EU not only from training randomness but also from meaningful disagreement due to potential distribution shifts between training and test data. Empirical results show that CreDRO consistently outperforms existing credal methods on tasks such as out-of-distribution detection across multiple benchmarks and selective classification in medical applications.

Peter Moskvichev, Siu Lun Chau, Dino Sejdinovic

Comparing conditional distributions is a fundamental challenge in statistics and machine learning, with applications across a wide range of domains. While proposed methods for measuring discrepancies using kernel embeddings of distributions in a reproducing kernel Hilbert space (RKHS) provide powerful non-parametric techniques, the existing literature remains fragmented and lacks a unified theoretical treatment. This paper addresses this gap by establishing a coherent framework for studying kernel-based methods to measure divergence between conditional distributions through what we refer to as conditional maximum mean discrepancy (CMMD). The CMMD consists of a family of metrics which we call levels, with three special cases each using a different type of RKHS embedding: CMMD$_0$ (conditional mean operators), CMMD$_1$ (conditional mean embeddings), and CMMD$_2$ (joint mean embeddings). We additionally introduce a general level $s$ CMMD, clarifying the required assumptions, and establishing mathematical connections between the levels through the lens of operator-based smoothing. In addition to reviewing previously proposed estimators, we introduce a novel doubly robust estimator for the CMMD that maintains consistency provided at least one of the underlying models is correctly specified. We provide numerical experiments demonstrating that the CMMD effectively captures complex conditional dependencies for statistical testing.

Anurag Singh, Siu Lun Chau, Shahine Bouabid et al. · oxford

Out-of-distribution (OOD) generalisation is challenging because it involves not only learning from empirical data, but also deciding among various notions of generalisation, e.g., optimising the average-case risk, worst-case risk, or interpolations thereof. While this choice should in principle be made by the model operator like medical doctors, this information might not always be available at training time. The institutional separation between machine learners and model operators leads to arbitrary commitments to specific generalisation strategies by machine learners due to these deployment uncertainties. We introduce the Imprecise Domain Generalisation framework to mitigate this, featuring an imprecise risk optimisation that allows learners to stay imprecise by optimising against a continuous spectrum of generalisation strategies during training, and a model framework that allows operators to specify their generalisation preference at deployment. Supported by both theoretical and empirical evidence, our work showcases the benefits of integrating imprecision into domain generalisation.

Siu Lun Chau, Antonin Schrab, Arthur Gretton et al. · oxford

We introduce credal two-sample testing, a new hypothesis testing framework for comparing credal sets -- convex sets of probability measures where each element captures aleatoric uncertainty and the set itself represents epistemic uncertainty that arises from the modeller's partial ignorance. Compared to classical two-sample tests, which focus on comparing precise distributions, the proposed framework provides a broader and more versatile set of hypotheses. This approach enables the direct integration of epistemic uncertainty, effectively addressing the challenges arising from partial ignorance in hypothesis testing. By generalising two-sample test to compare credal sets, our framework enables reasoning for equality, inclusion, intersection, and mutual exclusivity, each offering unique insights into the modeller's epistemic beliefs. As the first work on nonparametric hypothesis testing for comparing credal sets, we focus on finitely generated credal sets derived from i.i.d. samples from multiple distributions -- referred to as credal samples. We formalise these tests as two-sample tests with nuisance parameters and introduce the first permutation-based solution for this class of problems, significantly improving existing methods. Our approach properly incorporates the modeller's epistemic uncertainty into hypothesis testing, leading to more robust and credible conclusions, with kernel-based implementations for real-world applications.

Siu Lun Chau, Michele Caprio, Krikamol Muandet · oxford

Quantifying differences between probability distributions is fundamental to statistics and machine learning, primarily for comparing statistical uncertainty. In contrast, epistemic uncertainty (EU) -- due to incomplete knowledge -- requires richer representations than those offered by classical probability. Imprecise probability (IP) theory offers such models, capturing ambiguity and partial belief. This has driven growing interest in imprecise probabilistic machine learning (IPML), where inference and decision-making rely on broader uncertainty models -- highlighting the need for metrics beyond classical probability. This work introduces the Integral Imprecise Probability Metric (IIPM) framework, a Choquet integral-based generalisation of classical Integral Probability Metric (IPM) to the setting of capacities -- a broad class of IP models encompassing many existing ones, including lower probabilities, probability intervals, belief functions, and more. Theoretically, we establish conditions under which IIPM serves as a valid metric and metrises a form of weak convergence of capacities. Practically, IIPM not only enables comparison across different IP models but also supports the quantification of epistemic uncertainty within a single IP model. In particular, by comparing an IP model with its conjugate, IIPM gives rise to a new class of EU measures -- Maximum Mean Imprecision -- which satisfy key axiomatic properties proposed in the Uncertainty Quantification literature. We validate MMI through selective classification experiments, demonstrating strong empirical performance against established EU measures, and outperforming them when classical methods struggle to scale to a large number of classes. Our work advances both theory and practice in IPML, offering a principled framework for comparing and quantifying epistemic uncertainty under imprecision.

Majid Mohammadi, Siu Lun Chau, Krikamol Muandet · oxford

Kernel methods are widely used in machine learning due to their flexibility and expressiveness. However, their black-box nature poses significant challenges to interpretability, limiting their adoption in high-stakes applications. Shapley value-based feature attribution techniques, such as SHAP and kernel method-specific adaptation like RKHS-SHAP, offer a promising path toward explainability. Yet, computing exact Shapley values is generally intractable, leading existing methods to rely on approximations and thereby incur unavoidable error. In this work, we introduce PKeX-Shapley, a novel algorithm that utilizes the multiplicative structure of product kernels to enable the exact computation of Shapley values in polynomial time. The core of our approach is a new value function, the functional baseline value function, specifically designed for product-kernel models. This value function removes the influence of a feature subset by setting its functional component to the least informative state. Crucially, it allows a recursive thus efficient computation of Shapley values in polynomial time. As an important additional contribution, we show that our framework extends beyond predictive modeling to statistical inference. In particular, it generalizes to popular kernel-based discrepancy measures such as the Maximum Mean Discrepancy (MMD) and the Hilbert-Schmidt Independence Criterion (HSIC), thereby providing new tools for interpretable statistical inference.

Anurag Singh, Siu Lun Chau, Krikamol Muandet · oxford

The quality of probabilistic forecasts is crucial for decision-making under uncertainty. While proper scoring rules incentivize truthful reporting of precise forecasts, they fall short when forecasters face epistemic uncertainty about their beliefs, limiting their use in safety-critical domains where decision-makers (DMs) prioritize proper uncertainty management. To address this, we propose a framework for scoring imprecise forecasts -- forecasts given as a set of beliefs. Despite existing impossibility results for deterministic scoring rules, we enable truthful elicitation by drawing connection to social choice theory and introducing a two-way communication framework where DMs first share their aggregation rules (e.g., averaging or min-max) used in downstream decisions for resolving forecast ambiguity. This, in turn, helps forecasters resolve indecision during elicitation. We further show that truthful elicitation of imprecise forecasts is achievable using proper scoring rules randomized over the aggregation procedure. Our approach allows DM to elicit and integrate the forecaster's epistemic uncertainty into their decision-making process, thus improving credibility.

Masaki Adachi, Siu Lun Chau, Wenjie Xu et al. · oxford

We introduce Social Bayesian Optimization (SBO), a vote-efficient algorithm for consensus-building in collective decision-making. In contrast to single-agent scenarios, collective decision-making encompasses group dynamics that may distort agents' preference feedback, thereby impeding their capacity to achieve a social-influence-free consensus -- the most preferable decision based on the aggregated agent utilities. We demonstrate that under mild rationality axioms, reaching social-influence-free consensus using noisy feedback alone is impossible. To address this, SBO employs a dual voting system: cheap but noisy public votes (e.g., show of hands in a meeting), and more accurate, though expensive, private votes (e.g., one-to-one interview). We model social influence using an unknown social graph and leverage the dual voting system to efficiently learn this graph. Our theoretical findigns show that social graph estimation converges faster than the black-box estimation of agents' utilities, allowing us to reduce reliance on costly private votes early in the process. This enables efficient consensus-building primarily through noisy public votes, which are debiased based on the estimated social graph to infer social-influence-free feedback. We validate the efficacy of SBO across multiple real-world applications, including thermal comfort, team building, travel negotiation, and energy trading collaboration.

Majid Mohammadi, Krikamol Muandet, Ilaria Tiddi et al. · oxford

Shapley values are widely recognized as a principled method for attributing importance to input features in machine learning. However, the exact computation of Shapley values scales exponentially with the number of features, severely limiting the practical application of this powerful approach. The challenge is further compounded when the predictive model is probabilistic - as in Gaussian processes (GPs) - where the outputs are random variables rather than point estimates, necessitating additional computational effort in modeling higher-order moments. In this work, we demonstrate that for an important class of GPs known as FANOVA GP, which explicitly models all main effects and interactions, *exact* Shapley attributions for both local and global explanations can be computed in *quadratic time*. For local, instance-wise explanations, we define a stochastic cooperative game over function components and compute the exact stochastic Shapley value in quadratic time only, capturing both the expected contribution and uncertainty. For global explanations, we introduce a deterministic, variance-based value function and compute exact Shapley values that quantify each feature's contribution to the model's overall sensitivity. Our methods leverage a closed-form (stochastic) Möbius representation of the FANOVA decomposition and introduce recursive algorithms, inspired by Newton's identities, to efficiently compute the mean and variance of Shapley values. Our work enhances the utility of explainable AI, as demonstrated by empirical studies, by providing more scalable, axiomatically sound, and uncertainty-aware explanations for predictions generated by structured probabilistic models.

Anurag Singh, Julian Rodemann, Rajeev Verma et al.

While high-stakes ML applications demand strict regulations, strategic ML providers often evade them to lower development costs. To address this challenge, we cast AI regulation as a mechanism design problem under uncertainty and introduce regulation mechanisms: a framework that maps empirical evidence from models to a license for some market share. The providers can select from a set of licenses, effectively forcing them to bet on their model's ability to fulfil regulation. We aim at regulation mechanisms that achieve perfect market outcome, i.e. (a) drive non-compliant providers to self-exclude, and (b) ensure participation from compliant providers. We prove that a mechanism has perfect market outcome if and only if the set of non-compliant distributions forms a credal set, i.e., a closed, convex set of probability measures. This result connects mechanism design and imprecise probability by establishing a duality between regulation mechanisms and the set of non-compliant distributions. We also demonstrate these mechanisms in practice via experiments on regulating use of spurious features for prediction and fairness. Our framework provides new insights at the intersection of mechanism design and imprecise probability, offering a foundation for development of enforceable AI regulations.

Michele Caprio, Siu Lun Chau, Krikamol Muandet · oxford

Many machine learning algorithms rely on iterative updates of uncertainty representations, ranging from variational inference and expectation-maximization, to reinforcement learning, continual learning, and multi-agent learning. In the presence of imprecision and ambiguity, credal sets -- closed, convex sets of probability distributions -- have emerged as a popular framework for representing imprecise probabilistic beliefs. Under such imprecision, many learning problems in imprecise probabilistic machine learning (IPML) may be viewed as processes involving successive applications of update rules on credal sets. This naturally raises the question of whether this iterative process converges to stable fixed points -- or, more generally, under what conditions on the updating mechanism such fixed points exist, and whether they can be attained. We provide the first analysis of this problem and illustrate our findings using Credal Bayesian Deep Learning as a concrete example. Our work demonstrates that incorporating imprecision into the learning process not only enriches the representation of uncertainty, but also reveals structural conditions under which stability emerges, thereby offering new insights into the dynamics of iterative learning under imprecision.

Kiet Q. H. Vo, Siu Lun Chau, Masahiro Kato et al. · oxford

We study explanation design in algorithmic decision making with strategic agents, individuals who may modify their inputs in response to explanations of a decision maker's (DM's) predictive model. As the demand for transparent algorithmic systems continues to grow, most prior work assumes full model disclosure as the default solution. In practice, however, DMs such as financial institutions typically disclose only partial model information via explanations. Such partial disclosure can lead agents to misinterpret the model and take actions that unknowingly harm their utility. A key open question is how DMs can communicate explanations in a way that avoids harming strategic agents, while still supporting their own decision-making goals, e.g., minimising predictive error. In this work, we analyse well-known explanation methods, and establish a necessary condition to prevent explanations from misleading agents into self-harming actions. Moreover, with a conditional homogeneity assumption, we prove that action recommendation-based explanations (ARexes) are sufficient for non-harmful responses, mirroring the revelation principle in information design. To demonstrate how ARexes can be operationalised in practice, we propose a simple learning procedure that jointly optimises the predictive model and explanation policy. Experiments on synthetic and real-world tasks show that ARexes allow the DM to optimise their model's predictive performance while preserving agents' utility, offering a more refined strategy for safe and effective partial model disclosure.

Siu Lun Chau, Krikamol Muandet, Dino Sejdinovic

We present a novel approach for explaining Gaussian processes (GPs) that can utilize the full analytical covariance structure present in GPs. Our method is based on the popular solution concept of Shapley values extended to stochastic cooperative games, resulting in explanations that are random variables. The GP explanations generated using our approach satisfy similar favorable axioms to standard Shapley values and possess a tractable covariance function across features and data observations. This covariance allows for quantifying explanation uncertainties and studying the statistical dependencies between explanations. We further extend our framework to the problem of predictive explanation, and propose a Shapley prior over the explanation function to predict Shapley values for new data based on previously computed ones. Our extensive illustrations demonstrate the effectiveness of the proposed approach.

Robert Hu, Siu Lun Chau, Dino Sejdinovic et al.

Kernel matrix-vector multiplication (KMVM) is a foundational operation in machine learning and scientific computing. However, as KMVM tends to scale quadratically in both memory and time, applications are often limited by these computational constraints. In this paper, we propose a novel approximation procedure coined \textit{Faster-Fast and Free Memory Method} ($\fthreem$) to address these scaling issues of KMVM for tall~($10^8\sim 10^9$) and skinny~($D\leq7$) data. Extensive experiments demonstrate that $\fthreem$ has empirical \emph{linear time and memory} complexity with a relative error of order $10^{-3}$ and can compute a full KMVM for a billion points \emph{in under a minute} on a high-end GPU, leading to a significant speed-up in comparison to existing CPU methods. We demonstrate the utility of our procedure by applying it as a drop-in for the state-of-the-art GPU-based linear solver FALKON, \emph{improving speed 1.5-5.5 times} at the cost of $<1\%$ drop in accuracy. We further demonstrate competitive results on \emph{Gaussian Process regression} coupled with significant speedups on a variety of real-world datasets.

Siu Lun Chau, Robert Hu, Javier Gonzalez et al.

Feature attribution for kernel methods is often heuristic and not individualised for each prediction. To address this, we turn to the concept of Shapley values~(SV), a coalition game theoretical framework that has previously been applied to different machine learning model interpretation tasks, such as linear models, tree ensembles and deep networks. By analysing SVs from a functional perspective, we propose \textsc{RKHS-SHAP}, an attribution method for kernel machines that can efficiently compute both \emph{Interventional} and \emph{Observational Shapley values} using kernel mean embeddings of distributions. We show theoretically that our method is robust with respect to local perturbations - a key yet often overlooked desideratum for consistent model interpretation. Further, we propose \emph{Shapley regulariser}, applicable to a general empirical risk minimisation framework, allowing learning while controlling the level of specific feature's contributions to the model. We demonstrate that the Shapley regulariser enables learning which is robust to covariate shift of a given feature and fair learning which controls the SVs of sensitive features.

Siu Lun Chau, Jean-François Ton, Javier González et al.

While causal models are becoming one of the mainstays of machine learning, the problem of uncertainty quantification in causal inference remains challenging. In this paper, we study the causal data fusion problem, where datasets pertaining to multiple causal graphs are combined to estimate the average treatment effect of a target variable. As data arises from multiple sources and can vary in quality and quantity, principled uncertainty quantification becomes essential. To that end, we introduce Bayesian Interventional Mean Processes, a framework which combines ideas from probabilistic integration and kernel mean embeddings to represent interventional distributions in the reproducing kernel Hilbert space, while taking into account the uncertainty within each causal graph. To demonstrate the utility of our uncertainty estimation, we apply our method to the Causal Bayesian Optimisation task and show improvements over state-of-the-art methods.

Siu Lun Chau, Shahine Bouabid, Dino Sejdinovic

Refining low-resolution (LR) spatial fields with high-resolution (HR) information, often known as statistical downscaling, is challenging as the diversity of spatial datasets often prevents direct matching of observations. Yet, when LR samples are modeled as aggregate conditional means of HR samples with respect to a mediating variable that is globally observed, the recovery of the underlying fine-grained field can be framed as taking an "inverse" of the conditional expectation, namely a deconditioning problem. In this work, we propose a Bayesian formulation of deconditioning which naturally recovers the initial reproducing kernel Hilbert space formulation from Hsu and Ramos (2019). We extend deconditioning to a downscaling setup and devise efficient conditional mean embedding estimator for multiresolution data. By treating conditional expectations as inter-domain features of the underlying field, a posterior for the latent field can be established as a solution to the deconditioning problem. Furthermore, we show that this solution can be viewed as a two-staged vector-valued kernel ridge regressor and show that it has a minimax optimal convergence rate under mild assumptions. Lastly, we demonstrate its proficiency in a synthetic and a real-world atmospheric field downscaling problem, showing substantial improvements over existing methods.

Xingyue Pu, Siu Lun Chau, Xiaowen Dong et al.

The problem of graph learning concerns the construction of an explicit topological structure revealing the relationship between nodes representing data entities, which plays an increasingly important role in the success of many graph-based representations and algorithms in the field of machine learning and graph signal processing. In this paper, we propose a novel graph learning framework that incorporates the node-side and observation-side information, and in particular the covariates that help to explain the dependency structures in graph signals. To this end, we consider graph signals as functions in the reproducing kernel Hilbert space associated with a Kronecker product kernel, and integrate functional learning with smoothness-promoting graph learning to learn a graph representing the relationship between nodes. The functional learning increases the robustness of graph learning against missing and incomplete information in the graph signals. In addition, we develop a novel graph-based regularisation method which, when combined with the Kronecker product kernel, enables our model to capture both the dependency explained by the graph and the dependency due to graph signals observed under different but related circumstances, e.g. different points in time. The latter means the graph signals are free from the i.i.d. assumptions required by the classical graph learning models. Experiments on both synthetic and real-world data show that our methods outperform the state-of-the-art models in learning a meaningful graph topology from graph signals, in particular under heavy noise, missing values, and multiple dependency.

Siu Lun Chau, Javier González, Dino Sejdinovic

We revisit widely used preferential Gaussian processes by Chu et al.(2005) and challenge their modelling assumption that imposes rankability of data items via latent utility function values. We propose a generalisation of pgp which can capture more expressive latent preferential structures in the data and thus be used to model inconsistent preferences, i.e. where transitivity is violated, or to discover clusters of comparable items via spectral decomposition of the learned preference functions. We also consider the properties of associated covariance kernel functions and its reproducing kernel Hilbert Space (RKHS), giving a simple construction that satisfies universality in the space of preference functions. Finally, we provide an extensive set of numerical experiments on simulated and real-world datasets showcasing the competitiveness of our proposed method with state-of-the-art. Our experimental findings support the conjecture that violations of rankability are ubiquitous in real-world preferential data.

Siu Lun Chau, Mihai Cucuringu, Dino Sejdinovic

We consider spectral approaches to the problem of ranking n players given their incomplete and noisy pairwise comparisons, but revisit this classical problem in light of player covariate information. We propose three spectral ranking methods that incorporate player covariates and are based on seriation, low-rank structure assumption and canonical correlation, respectively. Extensive numerical simulations on both synthetic and real-world data sets demonstrated that our proposed methods compare favorably to existing state-of-the-art covariate-based ranking algorithms.