It is well known that accurate probabilistic predictors can be trained through empirical risk minimisation with proper scoring rules as loss functions. While such learners capture so-called aleatoric uncertainty of predictions, various machine learning methods have recently been developed with the goal to let the learner also represent its epistemic uncertainty, i.e., the uncertainty caused by a lack of knowledge and data. An emerging branch of the literature proposes the use of a second-order learner that provides predictions in terms of distributions on probability distributions. However, recent work has revealed serious theoretical shortcomings for second-order predictors based on loss minimisation. In this paper, we generalise these findings and prove a more fundamental result: There seems to be no loss function that provides an incentive for a second-order learner to faithfully represent its epistemic uncertainty in the same manner as proper scoring rules do for standard (first-order) learners. As a main mathematical tool to prove this result, we introduce the generalised notion of second-order scoring rules.
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Various real-world scientific applications involve the mathematical modeling of complex uncertain systems with numerous unknown parameters. Accurate parameter estimation is often practically infeasible in such systems, as the available training data may be insufficient and the cost of acquiring additional data may be high. In such cases, based on a Bayesian paradigm, we can design robust operators retaining the best overall performance across all possible models and design optimal experiments that can effectively reduce uncertainty to enhance the performance of such operators maximally. While objective-based uncertainty quantification (objective-UQ) based on MOCU (mean objective cost of uncertainty) provides an effective means for quantifying uncertainty in complex systems, the high computational cost of estimating MOCU has been a challenge in applying it to real-world scientific/engineering problems. In this work, we propose a novel scheme to reduce the computational cost for objective-UQ via MOCU based on a data-driven approach. We adopt a neural message-passing model for surrogate modeling, incorporating a novel axiomatic constraint loss that penalizes an increase in the estimated system uncertainty. As an illustrative example, we consider the optimal experimental design (OED) problem for uncertain Kuramoto models, where the goal is to predict the experiments that can most effectively enhance robust synchronization performance through uncertainty reduction. We show that our proposed approach can accelerate MOCU-based OED by four to five orders of magnitude, without any visible performance loss compared to the state-of-the-art. The proposed approach applies to general OED tasks, beyond the Kuramoto model.
Classification and segmentation are crucial in medical image analysis as they enable accurate diagnosis and disease monitoring. However, current methods often prioritize the mutual learning features and shared model parameters, while neglecting the reliability of features and performances. In this paper, we propose a novel Uncertainty-informed Mutual Learning (UML) framework for reliable and interpretable medical image analysis. Our UML introduces reliability to joint classification and segmentation tasks, leveraging mutual learning with uncertainty to improve performance. To achieve this, we first use evidential deep learning to provide image-level and pixel-wise confidences. Then, an Uncertainty Navigator Decoder is constructed for better using mutual features and generating segmentation results. Besides, an Uncertainty Instructor is proposed to screen reliable masks for classification. Overall, UML could produce confidence estimation in features and performance for each link (classification and segmentation). The experiments on the public datasets demonstrate that our UML outperforms existing methods in terms of both accuracy and robustness. Our UML has the potential to explore the development of more reliable and explainable medical image analysis models. We will release the codes for reproduction after acceptance.
Safe deployment of deep neural networks in high-stake real-world applications requires theoretically sound uncertainty quantification. Conformal prediction (CP) is a principled framework for uncertainty quantification of deep models in the form of prediction set for classification tasks with a user-specified coverage (i.e., true class label is contained with high probability). This paper proposes a novel algorithm referred to as Neighborhood Conformal Prediction (NCP) to improve the efficiency of uncertainty quantification from CP for deep classifiers (i.e., reduce prediction set size). The key idea behind NCP is to use the learned representation of the neural network to identify k nearest-neighbors calibration examples for a given testing input and assign them importance weights proportional to their distance to create adaptive prediction sets. We theoretically show that if the learned data representation of the neural network satisfies some mild conditions, NCP will produce smaller prediction sets than traditional CP algorithms. Our comprehensive experiments on CIFAR-10, CIFAR-100, and ImageNet datasets using diverse deep neural networks strongly demonstrate that NCP leads to significant reduction in prediction set size over prior CP methods.
Learning precise surrogate models of complex computer simulations and physical machines often require long-lasting or expensive experiments. Furthermore, the modeled physical dependencies exhibit nonlinear and nonstationary behavior. Machine learning methods that are used to produce the surrogate model should therefore address these problems by providing a scheme to keep the number of queries small, e.g. by using active learning and be able to capture the nonlinear and nonstationary properties of the system. One way of modeling the nonstationarity is to induce input-partitioning, a principle that has proven to be advantageous in active learning for Gaussian processes. However, these methods either assume a known partitioning, need to introduce complex sampling schemes or rely on very simple geometries. In this work, we present a simple, yet powerful kernel family that incorporates a partitioning that: i) is learnable via gradient-based methods, ii) uses a geometry that is more flexible than previous ones, while still being applicable in the low data regime. Thus, it provides a good prior for active learning procedures. We empirically demonstrate excellent performance on various active learning tasks.
Image-mixing augmentations (e.g., Mixup and CutMix), which typically involve mixing two images, have become the de-facto training techniques for image classification. Despite their huge success in image classification, the number of images to be mixed has not been elucidated in the literature: only the naive K-image expansion has been shown to lead to performance degradation. This study derives a new K-image mixing augmentation based on the stick-breaking process under Dirichlet prior distribution. We demonstrate the superiority of our K-image expansion augmentation over conventional two-image mixing augmentation methods through extensive experiments and analyses: (1) more robust and generalized classifiers; (2) a more desirable loss landscape shape; (3) better adversarial robustness. Moreover, we show that our probabilistic model can measure the sample-wise uncertainty and boost the efficiency for network architecture search by achieving a 7-fold reduction in the search time. Code will be available at //github.com/yjyoo3312/DCutMix-PyTorch.git.
New emerging technologies powered by Artificial Intelligence (AI) have the potential to disruptively transform our societies for the better. In particular, data-driven learning approaches (i.e., Machine Learning (ML)) have been a true revolution in the advancement of multiple technologies in various application domains. But at the same time there is growing concern about certain intrinsic characteristics of these methodologies that carry potential risks to both safety and fundamental rights. Although there are mechanisms in the adoption process to minimize these risks (e.g., safety regulations), these do not exclude the possibility of harm occurring, and if this happens, victims should be able to seek compensation. Liability regimes will therefore play a key role in ensuring basic protection for victims using or interacting with these systems. However, the same characteristics that make AI systems inherently risky, such as lack of causality, opacity, unpredictability or their self and continuous learning capabilities, may lead to considerable difficulties when it comes to proving causation. This paper presents three case studies, as well as the methodology to reach them, that illustrate these difficulties. Specifically, we address the cases of cleaning robots, delivery drones and robots in education. The outcome of the proposed analysis suggests the need to revise liability regimes to alleviate the burden of proof on victims in cases involving AI technologies.
Probabilistic programming is a programming paradigm that combines general computer programming, statistical inference, and formal semantics to help systems to made decisions when facing uncertainty. Probabilistic programs are ubiquitous and believed to have a major impact on machine intelligence. While many probabilistic algorithms have been used in practice in different domains, their automated verification based on formal semantics is still a relatively new research area. In the last two decades, it has been attracting a lot of interest. Many challenges, however, still remain. Our work presented in this paper, probabilistic relations, takes a step into our vision to tackle these challenges. Our work in essence is based on Hehner's predicative probabilistic programming, but there are several obstacles to the wider adoption of his work. Our contributions here include (1) the formalisation of its syntax and semantics by introducing an Iverson bracket notation to separate relations from arithmetic; (2) the formalisation of relations using Unifying Theories of Programming (UTP) and probabilities outside the brackets using summation over the topological space of the real numbers; (3) the constructive semantics for probabilistic loops using the Kleene's fixed point theorem; (4) the enrichment of its semantics from distributions to subdistributions and superdistributions in order to deal with the constructive semantics; (5) the unique fixed point theorem to largely simplify the reasoning about probabilistic loops; and (6) the mechanisation of our theory in Isabelle/UTP, an implementation of UTP in Isabelle/HOL, for automated reasoning using theorem proving. We demonstrate six interesting examples, and among them, one is about robot localisation, two are classification problems in machine learning, and two contain probabilistic loops.
An in-depth understanding of uncertainty is the first step to making effective decisions under uncertainty. Deep/machine learning (ML/DL) has been hugely leveraged to solve complex problems involved with processing high-dimensional data. However, reasoning and quantifying different types of uncertainties to achieve effective decision-making have been much less explored in ML/DL than in other Artificial Intelligence (AI) domains. In particular, belief/evidence theories have been studied in KRR since the 1960s to reason and measure uncertainties to enhance decision-making effectiveness. We found that only a few studies have leveraged the mature uncertainty research in belief/evidence theories in ML/DL to tackle complex problems under different types of uncertainty. In this survey paper, we discuss several popular belief theories and their core ideas dealing with uncertainty causes and types and quantifying them, along with the discussions of their applicability in ML/DL. In addition, we discuss three main approaches that leverage belief theories in Deep Neural Networks (DNNs), including Evidential DNNs, Fuzzy DNNs, and Rough DNNs, in terms of their uncertainty causes, types, and quantification methods along with their applicability in diverse problem domains. Based on our in-depth survey, we discuss insights, lessons learned, limitations of the current state-of-the-art bridging belief theories and ML/DL, and finally, future research directions.
Due to their increasing spread, confidence in neural network predictions became more and more important. However, basic neural networks do not deliver certainty estimates or suffer from over or under confidence. Many researchers have been working on understanding and quantifying uncertainty in a neural network's prediction. As a result, different types and sources of uncertainty have been identified and a variety of approaches to measure and quantify uncertainty in neural networks have been proposed. This work gives a comprehensive overview of uncertainty estimation in neural networks, reviews recent advances in the field, highlights current challenges, and identifies potential research opportunities. It is intended to give anyone interested in uncertainty estimation in neural networks a broad overview and introduction, without presupposing prior knowledge in this field. A comprehensive introduction to the most crucial sources of uncertainty is given and their separation into reducible model uncertainty and not reducible data uncertainty is presented. The modeling of these uncertainties based on deterministic neural networks, Bayesian neural networks, ensemble of neural networks, and test-time data augmentation approaches is introduced and different branches of these fields as well as the latest developments are discussed. For a practical application, we discuss different measures of uncertainty, approaches for the calibration of neural networks and give an overview of existing baselines and implementations. Different examples from the wide spectrum of challenges in different fields give an idea of the needs and challenges regarding uncertainties in practical applications. Additionally, the practical limitations of current methods for mission- and safety-critical real world applications are discussed and an outlook on the next steps towards a broader usage of such methods is given.
The notion of uncertainty is of major importance in machine learning and constitutes a key element of machine learning methodology. In line with the statistical tradition, uncertainty has long been perceived as almost synonymous with standard probability and probabilistic predictions. Yet, due to the steadily increasing relevance of machine learning for practical applications and related issues such as safety requirements, new problems and challenges have recently been identified by machine learning scholars, and these problems may call for new methodological developments. In particular, this includes the importance of distinguishing between (at least) two different types of uncertainty, often refereed to as aleatoric and epistemic. In this paper, we provide an introduction to the topic of uncertainty in machine learning as well as an overview of hitherto attempts at handling uncertainty in general and formalizing this distinction in particular.
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