Label-wise Aleatoric and Epistemic Uncertainty Quantification

We present a novel approach to uncertainty quantification in classification tasks based on label-wise decomposition of uncertainty measures. This label-wise perspective allows uncertainty to be quantified at the individual class level, thereby improving cost-sensitive decision-making and helping understand the sources of uncertainty. Furthermore, it allows to define total, aleatoric, and epistemic uncertainty on the basis of non-categorical measures such as variance, going beyond common entropy-based measures. In particular, variance-based measures address some of the limitations associated with established methods that have recently been discussed in the literature. We show that our proposed measures adhere to a number of desirable properties. Through empirical evaluation on a variety of benchmark data sets -- including applications in the medical domain where accurate uncertainty quantification is crucial -- we establish the effectiveness of label-wise uncertainty quantification.

Explaining Bayesian Optimization by Shapley Values Facilitates Human-AI Collaboration

Bayesian optimization (BO) with Gaussian processes (GP) has become an indispensable algorithm for black box optimization problems. Not without a dash of irony, BO is often considered a black box itself, lacking ways to provide reasons as to why certain parameters are proposed to be evaluated. This is particularly relevant in human-in-the-loop applications of BO, such as in robotics. We address this issue by proposing ShapleyBO, a framework for interpreting BO's proposals by game-theoretic Shapley values.They quantify each parameter's contribution to BO's acquisition function. Exploiting the linearity of Shapley values, we are further able to identify how strongly each parameter drives BO's exploration and exploitation for additive acquisition functions like the confidence bound. We also show that ShapleyBO can disentangle the contributions to exploration into those that explore aleatoric and epistemic uncertainty. Moreover, our method gives rise to a ShapleyBO-assisted human machine interface (HMI), allowing users to interfere with BO in case proposals do not align with human reasoning. We demonstrate this HMI's benefits for the use case of personalizing wearable robotic devices (assistive back exosuits) by human-in-the-loop BO. Results suggest human-BO teams with access to ShapleyBO can achieve lower regret than teams without.

Second-Order Uncertainty Quantification: Variance-Based Measures

Uncertainty quantification is a critical aspect of machine learning models, providing important insights into the reliability of predictions and aiding the decision-making process in real-world applications. This paper proposes a novel way to use variance-based measures to quantify uncertainty on the basis of second-order distributions in classification problems. A distinctive feature of the measures is the ability to reason about uncertainties on a class-based level, which is useful in situations where nuanced decision-making is required. Recalling some properties from the literature, we highlight that the variance-based measures satisfy important (axiomatic) properties. In addition to this axiomatic approach, we present empirical results showing the measures to be effective and competitive to commonly used entropy-based measures.

Second-Order Uncertainty Quantification: A Distance-Based Approach

In the past couple of years, various approaches to representing and quantifying different types of predictive uncertainty in machine learning, notably in the setting of classification, have been proposed on the basis of second-order probability distributions, i.e., predictions in the form of distributions on probability distributions. A completely conclusive solution has not yet been found, however, as shown by recent criticisms of commonly used uncertainty measures associated with second-order distributions, identifying undesirable theoretical properties of these measures. In light of these criticisms, we propose a set of formal criteria that meaningful uncertainty measures for predictive uncertainty based on second-order distributions should obey. Moreover, we provide a general framework for developing uncertainty measures to account for these criteria, and offer an instantiation based on the Wasserstein distance, for which we prove that all criteria are satisfied.

A Novel Bayes' Theorem for Upper Probabilities

In their seminal 1990 paper, Wasserman and Kadane establish an upper bound for the Bayes' posterior probability of a measurable set $A$, when the prior lies in a class of probability measures $\mathcal{P}$ and the likelihood is precise. They also give a sufficient condition for such upper bound to hold with equality. In this paper, we introduce a generalization of their result by additionally addressing uncertainty related to the likelihood. We give an upper bound for the posterior probability when both the prior and the likelihood belong to a set of probabilities. Furthermore, we give a sufficient condition for this upper bound to become an equality. This result is interesting on its own, and has the potential of being applied to various fields of engineering (e.g. model predictive control), machine learning, and artificial intelligence.

Is the Volume of a Credal Set a Good Measure for Epistemic Uncertainty?

Adequate uncertainty representation and quantification have become imperative in various scientific disciplines, especially in machine learning and artificial intelligence. As an alternative to representing uncertainty via one single probability measure, we consider credal sets (convex sets of probability measures). The geometric representation of credal sets as $d$-dimensional polytopes implies a geometric intuition about (epistemic) uncertainty. In this paper, we show that the volume of the geometric representation of a credal set is a meaningful measure of epistemic uncertainty in the case of binary classification, but less so for multi-class classification. Our theoretical findings highlight the crucial role of specifying and employing uncertainty measures in machine learning in an appropriate way, and for being aware of possible pitfalls.

Conformal Prediction with Partially Labeled Data

While the predictions produced by conformal prediction are set-valued, the data used for training and calibration is supposed to be precise. In the setting of superset learning or learning from partial labels, a variant of weakly supervised learning, it is exactly the other way around: training data is possibly imprecise (set-valued), but the model induced from this data yields precise predictions. In this paper, we combine the two settings by making conformal prediction amenable to set-valued training data. We propose a generalization of the conformal prediction procedure that can be applied to set-valued training and calibration data. We prove the validity of the proposed method and present experimental studies in which it compares favorably to natural baselines.