Takuo Matsubara

Takuo Matsubara, Niek Tax, Richard Mudd et al.

This paper proposes a new metric to measure the calibration error of probabilistic binary classifiers, called test-based calibration error (TCE). TCE incorporates a novel loss function based on a statistical test to examine the extent to which model predictions differ from probabilities estimated from data. It offers (i) a clear interpretation, (ii) a consistent scale that is unaffected by class imbalance, and (iii) an enhanced visual representation with repect to the standard reliability diagram. In addition, we introduce an optimality criterion for the binning procedure of calibration error metrics based on a minimal estimation error of the empirical probabilities. We provide a novel computational algorithm for optimal bins under bin-size constraints. We demonstrate properties of TCE through a range of experiments, including multiple real-world imbalanced datasets and ImageNet 1000.

Hany Abdulsamad, Sahel Iqbal, Christian A. Naesseth et al.

We address the brittleness of Bayesian experimental design under model misspecification by formulating the problem as a max--min game between the experimenter and an adversarial nature subject to information-theoretic constraints. We demonstrate that this approach yields a robust objective governed by Sibson's $α$-mutual information~(MI), which identifies the $α$-tilted posterior as the robust belief update and establishes the Rényi divergence as the appropriate measure of conditional information gain. To mitigate the bias and variance of nested Monte Carlo estimators needed to estimate Sibson's $α$-MI, we adopt a PAC-Bayes framework to search over stochastic design policies, yielding rigorous high-probability lower bounds on the robust expected information gain that explicitly control finite-sample error.

Dario Draca, Takuo Matsubara, Minh-Ngoc Tran

The natural gradient method is widely used in statistical optimization, but its standard formulation assumes a Euclidean parameter space. This paper proposes an inversion-free stochastic natural gradient method for probability distributions whose parameters lie on a Riemannian manifold. The manifold setting offers several advantages: one can implicitly enforce parameter constraints such as positive definiteness and orthogonality, ensure parameters are identifiable, or guarantee regularity properties of the objective like geodesic convexity. Building on an intrinsic formulation of the Fisher information matrix (FIM) on a manifold, our method maintains an online approximation of the inverse FIM, which is efficiently updated at quadratic cost using score vectors sampled at successive iterates. In the Riemannian setting, these score vectors belong to different tangent spaces and must be combined using transport operations. We prove almost-sure convergence rates of $O(\log{s}/s^α)$ for the squared distance to the minimizer when the step size exponent $α>2/3$. We also establish almost-sure rates for the approximate FIM, which now accumulates transport-based errors. A limited-memory variant of the algorithm with sub-quadratic storage complexity is proposed. Finally, we demonstrate the effectiveness of our method relative to its Euclidean counterparts on variational Bayes with Gaussian approximations and normalizing flows.

Takuo Matsubara

Gradient boosting is a sequential ensemble method that fits a new weaker learner to pseudo residuals at each iteration. We propose Wasserstein gradient boosting, a novel extension of gradient boosting that fits a new weak learner to alternative pseudo residuals that are Wasserstein gradients of loss functionals of probability distributions assigned at each input. It solves distribution-valued supervised learning, where the output values of the training dataset are probability distributions for each input. In classification and regression, a model typically returns, for each input, a point estimate of a parameter of a noise distribution specified for a response variable, such as the class probability parameter of a categorical distribution specified for a response label. A main application of Wasserstein gradient boosting in this paper is tree-based evidential learning, which returns a distributional estimate of the response parameter for each input. We empirically demonstrate the superior performance of the probabilistic prediction by Wasserstein gradient boosting in comparison with existing uncertainty quantification methods.

Peiwen Jiang, Takuo Matsubara, Minh-Ngoc Tran

The Importance-Weighted Evidence Lower Bound (IW-ELBO) has emerged as an effective objective for variational inference (VI), tightening the standard ELBO and mitigating the mode-seeking behaviour. However, optimizing the IW-ELBO in Euclidean space is often inefficient, as its gradient estimators suffer from a vanishing signal-to-noise ratio (SNR). This paper formulates the optimisation of the IW-ELBO in Bures-Wasserstein space, a manifold of Gaussian distributions equipped with the 2-Wasserstein metric. We derive the Wasserstein gradient of the IW-ELBO and project it onto the Bures-Wasserstein space to yield a tractable algorithm for Gaussian VI. A pivotal contribution of our analysis concerns the stability of the gradient estimator. While the SNR of the standard Euclidean gradient estimator is known to vanish as the number of importance samples $K$ increases, we prove that the SNR of the Wasserstein gradient scales favourably as $Ω(\sqrt{K})$, ensuring optimisation efficiency even for large $K$. We further extend this geometric analysis to the Variational Rényi Importance-Weighted Autoencoder bound, establishing analogous stability guarantees. Experiments demonstrate that the proposed framework achieves superior approximation performance compared to other baselines.

Takuo Matsubara, Andrew Duncan, Simon Cotter et al.

We introduce bandit importance sampling (BIS), a new class of importance sampling methods designed for settings where the target density is expensive to evaluate. In contrast to adaptive importance sampling, which optimises a proposal distribution, BIS directly designs the samples through a sequential strategy that combines space-filling designs with multi-armed bandits. Our method leverages Gaussian process surrogates to guide sample selection, enabling efficient exploration of the parameter space with minimal target evaluations. We establish theoretical guarantees on convergence and demonstrate the effectiveness of the method across a broad range of sampling tasks. BIS delivers accurate approximations with fewer target evaluations, outperforming competing approaches across multimodal, heavy-tailed distributions, and real-world applications to Bayesian inference of computationally expensive models.

Takuo Matsubara, Jeremias Knoblauch, François-Xavier Briol et al.

Generalised Bayesian inference updates prior beliefs using a loss function, rather than a likelihood, and can therefore be used to confer robustness against possible mis-specification of the likelihood. Here we consider generalised Bayesian inference with a Stein discrepancy as a loss function, motivated by applications in which the likelihood contains an intractable normalisation constant. In this context, the Stein discrepancy circumvents evaluation of the normalisation constant and produces generalised posteriors that are either closed form or accessible using standard Markov chain Monte Carlo. On a theoretical level, we show consistency, asymptotic normality, and bias-robustness of the generalised posterior, highlighting how these properties are impacted by the choice of Stein discrepancy. Then, we provide numerical experiments on a range of intractable distributions, including applications to kernel-based exponential family models and non-Gaussian graphical models.

Takuo Matsubara, Chris J. Oates, François-Xavier Briol

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.

Sho Sonoda, Isao Ishikawa, Masahiro Ikeda et al.

We prove that the global minimum of the backpropagation (BP) training problem of neural networks with an arbitrary nonlinear activation is given by the ridgelet transform. A series of computational experiments show that there exists an interesting similarity between the scatter plot of hidden parameters in a shallow neural network after the BP training and the spectrum of the ridgelet transform. By introducing a continuous model of neural networks, we reduce the training problem to a convex optimization in an infinite dimensional Hilbert space, and obtain the explicit expression of the global optimizer via the ridgelet transform.