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Bayesian Quadrature: Gaussian Processes for Integration

Mahsereci, Maren, Karvonen, Toni

arXiv.org Machine Learning

Bayesian quadrature is a probabilistic, model-based approach to numerical integration, the estimation of intractable integrals, or expectations. Although Bayesian quadrature was popularised already in the 1980s, no systematic and comprehensive treatment has been published. The purpose of this survey is to fill this gap. We review the mathematical foundations of Bayesian quadrature from different points of view; present a systematic taxonomy for classifying different Bayesian quadrature methods along the three axes of modelling, inference, and sampling; collect general theoretical guarantees; and provide a controlled numerical study that explores and illustrates the effect of different choices along the axes of the taxonomy. We also provide a realistic assessment of practical challenges and limitations to application of Bayesian quadrature methods and include an up-to-date and nearly exhaustive bibliography that covers not only machine learning and statistics literature but all areas of mathematics and engineering in which Bayesian quadrature or equivalent methods have seen use.




BayesSum: Bayesian Quadrature in Discrete Spaces

Kang, Sophia Seulkee, Briol, François-Xavier, Karvonen, Toni, Chen, Zonghao

arXiv.org Machine Learning

This paper addresses the challenging computational problem of estimating intractable expectations over discrete domains. Existing approaches, including Monte Carlo and Russian Roulette estimators, are consistent but often require a large number of samples to achieve accurate results. We propose a novel estimator, \emph{BayesSum}, which is an extension of Bayesian quadrature to discrete domains. It is more sample efficient than alternatives due to its ability to make use of prior information about the integrand through a Gaussian process. We show this through theory, deriving a convergence rate significantly faster than Monte Carlo in a broad range of settings. We also demonstrate empirically that our proposed method does indeed require fewer samples on several synthetic settings as well as for parameter estimation for Conway-Maxwell-Poisson and Potts models.




Stationary MMD Points for Cubature

Chen, Zonghao, Karvonen, Toni, Kanagawa, Heishiro, Briol, François-Xavier, Oates, Chris. J.

arXiv.org Machine Learning

Approximation of a target probability distribution using a finite set of points is a problem of fundamental importance, arising in cubature, data compression, and optimisation. Several authors have proposed to select points by minimising a maximum mean discrepancy (MMD), but the non-convexity of this objective precludes global minimisation in general. Instead, we consider \emph{stationary} points of the MMD which, in contrast to points globally minimising the MMD, can be accurately computed. Our main theoretical contribution is the (perhaps surprising) result that, for integrands in the associated reproducing kernel Hilbert space, the cubature error of stationary MMD points vanishes \emph{faster} than the MMD. Motivated by this \emph{super-convergence} property, we consider discretised gradient flows as a practical strategy for computing stationary points of the MMD, presenting a refined convergence analysis that establishes a novel non-asymptotic finite-particle error bound, which may be of independent interest.


EmotionHallucer: Evaluating Emotion Hallucinations in Multimodal Large Language Models

Xing, Bohao, Liu, Xin, Zhao, Guoying, Liu, Chengyu, Fu, Xiaolan, Kälviäinen, Heikki

arXiv.org Artificial Intelligence

Emotion understanding is a critical yet challenging task. Recent advances in Multimodal Large Language Models (MLLMs) have significantly enhanced their capabilities in this area. However, MLLMs often suffer from hallucinations, generating irrelevant or nonsensical content. To the best of our knowledge, despite the importance of this issue, there has been no dedicated effort to evaluate emotion-related hallucinations in MLLMs. In this work, we introduce EmotionHallucer, the first benchmark for detecting and analyzing emotion hallucinations in MLLMs. Unlike humans, whose emotion understanding stems from the interplay of biology and social learning, MLLMs rely solely on data-driven learning and lack innate emotional instincts. Fortunately, emotion psychology provides a solid foundation of knowledge about human emotions. Building on this, we assess emotion hallucinations from two dimensions: emotion psychology knowledge and real-world multimodal perception. To support robust evaluation, we utilize an adversarial binary question-answer (QA) framework, which employs carefully crafted basic and hallucinated pairs to assess the emotion hallucination tendencies of MLLMs. By evaluating 38 LLMs and MLLMs on EmotionHallucer, we reveal that: i) most current models exhibit substantial issues with emotion hallucinations; ii) closed-source models outperform open-source ones in detecting emotion hallucinations, and reasoning capability provides additional advantages; iii) existing models perform better in emotion psychology knowledge than in multimodal emotion perception. As a byproduct, these findings inspire us to propose the PEP-MEK framework, which yields an average improvement of 9.90% in emotion hallucination detection across selected models. Resources will be available at https://github.com/xxtars/EmotionHallucer.


A Dictionary of Closed-Form Kernel Mean Embeddings

Briol, François-Xavier, Gessner, Alexandra, Karvonen, Toni, Mahsereci, Maren

arXiv.org Machine Learning

Kernel mean embeddings -- integrals of a kernel with respect to a probability distribution -- are essential in Bayesian quadrature, but also widely used in other computational tools for numerical integration or for statistical inference based on the maximum mean discrepancy. These methods often require, or are enhanced by, the availability of a closed-form expression for the kernel mean embedding. However, deriving such expressions can be challenging, limiting the applicability of kernel-based techniques when practitioners do not have access to a closed-form embedding. This paper addresses this limitation by providing a comprehensive dictionary of known kernel mean embeddings, along with practical tools for deriving new embeddings from known ones. We also provide a Python library that includes minimal implementations of the embeddings.


phepy: Visual Benchmarks and Improvements for Out-of-Distribution Detectors

Tyree, Juniper, Rupp, Andreas, Clusius, Petri S., Boy, Michael H.

arXiv.org Artificial Intelligence

Applying machine learning to increasingly high-dimensional problems with sparse or biased training data increases the risk that a model is used on inputs outside its training domain. For such out-of-distribution (OOD) inputs, the model can no longer make valid predictions, and its error is potentially unbounded. Testing OOD detection methods on real-world datasets is complicated by the ambiguity around which inputs are in-distribution (ID) or OOD. We design a benchmark for OOD detection, which includes three novel and easily-visualisable toy examples. These simple examples provide direct and intuitive insight into whether the detector is able to detect (1) linear and (2) non-linear concepts and (3) identify thin ID subspaces (needles) within high-dimensional spaces (haystacks). We use our benchmark to evaluate the performance of various methods from the literature. Since tactile examples of OOD inputs may benefit OOD detection, we also review several simple methods to synthesise OOD inputs for supervised training. We introduce two improvements, $t$-poking and OOD sample weighting, to make supervised detectors more precise at the ID-OOD boundary. This is especially important when conflicts between real ID and synthetic OOD sample blur the decision boundary. Finally, we provide recommendations for constructing and applying out-of-distribution detectors in machine learning.