High-risk domains require reliable confidence estimates from predictive models. Deep latent variable models provide these, but suffer from the rigid variational distributions used for tractable inference, which err on the side of overconfidence. We propose Stochastic Quantized Activation Distributions (SQUAD), which imposes a flexible yet tractable distribution over discretized latent variables. The proposed method is scalable, self-normalizing and sample efficient. We demonstrate that the model fully utilizes the flexible distribution, learns interesting non-linearities, and provides predictive uncertainty of competitive quality.
Deep neural networks (NNs) are powerful black box predictors that have recently achieved impressive performance on a wide spectrum of tasks. Quantifying predictive uncertainty in NNs is a challenging and yet unsolved problem. Bayesian NNs, which learn a distribution over weights, are currently the state-of-the-art for estimating predictive uncertainty; however these require significant modifications to the training procedure and are computationally expensive compared to standard (non-Bayesian) NNs. We propose an alternative to Bayesian NNs that is simple to implement, readily parallelizable, r…
Estimating how uncertain an AI system is in its predictions is important to improve the safety of such systems. Uncertainty in predictive can result from uncertainty in model parameters, irreducible data uncertainty and uncertainty due to distributional mismatch between the test and training data distributions. Different actions might be taken depending on the source of the uncertainty so it is important to be able to distinguish between them. Recently, baseline tasks and metrics have been defined and several practical methods to estimate uncertainty developed. These methods, however, attempt …
From the statistical learning perspective, complexity control via explicit regularization is a necessity for improving the generalization of over-parameterized models. However, the impressive generalization performance of neural networks with only implicit regularization may be at odds with this conventional wisdom. In this work, we revisit the importance of explicit regularization for obtaining well-calibrated predictive uncertainty. Specifically, we introduce a probabilistic measure of calibration performance, which is lower bounded by the log-likelihood. We then explore explicit regularizat…
Modern machine learning methods including deep learning have achieved great success in predictive accuracy for supervised learning tasks, but may still fall short in giving useful estimates of their predictive {\em uncertainty}. Quantifying uncertainty is especially critical in real-world settings, which often involve input distributions that are shifted from the training distribution due to a variety of factors including sample bias and non-stationarity. In such settings, well calibrated uncertainty estimates convey information about when a model's output should (or should not) be trusted. Ma…
University of Chicago（芝加哥大学）；University of Toronto（多伦多大学）；Vector Institute（矢量研究所）
While uncertainty estimation is a well-studied topic in deep learning, most such work focuses on marginal uncertainty estimates, i.e. the predictive mean and variance at individual input locations. But it is often more useful to estimate predictive correlations between the function values at different input locations. In this paper, we consider the problem of benchmarking how accurately Bayesian models can estimate predictive correlations. We first consider a downstream task which depends on posterior predictive correlations: transductive active learning (TAL). We find that TAL makes better us…
Within the last few years, there has been a move towards using statistical models in conjunction with neural networks with the end goal of being able to better answer the question, "what do our models know?". From this trend, classical metrics such as Prediction Interval Coverage Probability (PICP) and new metrics such as calibration error have entered the general repertoire of model evaluation in order to gain better insight into how the uncertainty of our model compares to reality. One important component of uncertainty modeling is model uncertainty (epistemic uncertainty), a measurement of …
The interdependence between nodes in graphs is key to improve class predictions on nodes and utilized in approaches like Label Propagation (LP) or in Graph Neural Networks (GNN). Nonetheless, uncertainty estimation for non-independent node-level predictions is under-explored. In this work, we explore uncertainty quantification for node classification in three ways: (1) We derive three axioms explicitly characterizing the expected predictive uncertainty behavior in homophilic attributed graphs. (2) We propose a new model Graph Posterior Network (GPN) which explicitly performs Bayesian posterior…
German Research Center for Artificial Intelligence（德国人工智能研究中心）
Estimating predictive uncertainty is crucial for many computer vision tasks, from image classification to autonomous driving systems. Hamiltonian Monte Carlo (HMC) is an sampling method for performing Bayesian inference. On the other hand, Dropout regularization has been proposed as an approximate model averaging technique that tends to improve generalization in large scale models such as deep neural networks. Although, HMC provides convergence guarantees for most standard Bayesian models, it does not handle discrete parameters arising from Dropout regularization. In this paper, we present a r…
Accurate estimation of predictive uncertainty in modern neural networks is critical to achieve well calibrated predictions and detect out-of-distribution (OOD) inputs. The most promising approaches have been predominantly focused on improving model uncertainty (e.g. deep ensembles and Bayesian neural networks) and post-processing techniques for OOD detection (e.g. ODIN and Mahalanobis distance). However, there has been relatively little investigation into how the parametrization of the probabilities in discriminative classifiers affects the uncertainty estimates, and the dominant method, softm…
Precise estimation of uncertainty in predictions for AI systems is a critical factor in ensuring trust and safety. Deep neural networks trained with a conventional method are prone to over-confident predictions. In contrast to Bayesian neural networks that learn approximate distributions on weights to infer prediction confidence, we propose a novel method, Information Aware Dirichlet networks, that learn an explicit Dirichlet prior distribution on predictive distributions by minimizing a bound on the expected max norm of the prediction error and penalizing information associated with incorrect…
Massachusetts Institute of Technology（麻省理工学院）；BITS Pilani Goa Campus（BITS Pilani果阿校区）
Understanding and quantifying uncertainty in black box Neural Networks (NNs) is critical when deployed in real-world settings such as healthcare. Recent works using Bayesian and non-Bayesian methods have shown how a unified predictive uncertainty can be modelled for NNs. Decomposing this uncertainty to disentangle the granular sources of heteroscedasticity in data provides rich information about its underlying causes. We propose a conceptually simple non-Bayesian approach, deep split ensemble, to disentangle the predictive uncertainties using a multivariate Gaussian mixture model. The NNs are …
Dirichlet-based uncertainty (DBU) models are a recent and promising class of uncertainty-aware models. DBU models predict the parameters of a Dirichlet distribution to provide fast, high-quality uncertainty estimates alongside with class predictions. In this work, we present the first large-scale, in-depth study of the robustness of DBU models under adversarial attacks. Our results suggest that uncertainty estimates of DBU models are not robust w.r.t. three important tasks: (1) indicating correctly and wrongly classified samples; (2) detecting adversarial examples; and (3) distinguishing betwe…
University of Pennsylvania（宾夕法尼亚大学）；Purdue University（普渡大学）；University of Michigan（密歇根大学）
Deep neural network (DNN) models have achieved state-of-the-art predictive accuracy in a wide range of supervised learning applications. However, accurately quantifying the uncertainty in DNN predictions remains a challenging task. For continuous outcome variables, an even more difficult problem is to estimate the predictive density function, which not only provides a natural quantification of the predictive uncertainty, but also fully captures the random variation in the outcome. In this work, we propose the Bayesian Deep Noise Neural Network (B-DeepNoise), which generalizes standard Bayesian…
We propose \textbf{JAWS}, a series of wrapper methods for distribution-free uncertainty quantification tasks under covariate shift, centered on the core method \textbf{JAW}, the \textbf{JA}ckknife+ \textbf{W}eighted with data-dependent likelihood-ratio weights. JAWS also includes computationally efficient \textbf{A}pproximations of JAW using higher-order influence functions: \textbf{JAWA}. Theoretically, we show that JAW relaxes the jackknife+'s assumption of data exchangeability to achieve the same finite-sample coverage guarantee even under covariate shift. JAWA further approaches the JAW gu…
Identifying Drivers of Predictive Aleatoric Uncertainty
Hasso Plattner Institute（霍普夫纳研究所）；Digital Engineering Faculty（数字工程学院）；University of Potsdam（波茨坦大学）；Freie Universität Berlin（柏林自由大学）；Department of Mathematics and Computer Science（数学与计算机科学系）；Hasso Plattner Institute for Digital Health at Mount Sinai（辛克尔医学院霍普夫纳数字健康研究所）；Icahn School of Medicine at Mount Sinai（辛克尔医学院）
We propose the use of Bayesian networks, which provide both a mean value and an uncertainty estimate as output, to enhance the safety of learned control policies under circumstances in which a test-time input differs significantly from the training set. Our algorithm combines reinforcement learning and end-to-end imitation learning to simultaneously learn a control policy as well as a threshold over the predictive uncertainty of the learned model, with no hand-tuning required. Corrective action, such as a return of control to the model predictive controller or human expert, is taken when the u…
We derive a novel sensitivity analysis of input variables for predictive epistemic and aleatoric uncertainty. We use Bayesian neural networks with latent variables as a model class and illustrate the usefulness of our sensitivity analysis on real-world datasets. Our method increases the interpretability of complex black-box probabilistic models.
Prognostics or Remaining Useful Life (RUL) Estimation from multi-sensor time series data is useful to enable condition-based maintenance and ensure high operational availability of equipment. We propose a novel deep learning based approach for Prognostics with Uncertainty Quantification that is useful in scenarios where: (i) access to labeled failure data is scarce due to rarity of failures (ii) future operational conditions are unobserved and (iii) inherent noise is present in the sensor readings. All three scenarios mentioned are unavoidable sources of uncertainty in the RUL estimation proce…
Multi-fidelity Gaussian process is a common approach to address the extensive computationally demanding algorithms such as optimization, calibration and uncertainty quantification. Adaptive sampling for multi-fidelity Gaussian process is a changing task due to the fact that not only we seek to estimate the next sampling location of the design variable, but also the level of the simulator fidelity. This issue is often addressed by including the cost of the simulator as an another factor in the searching criterion in conjunction with the uncertainty reduction metric. In this work, we extent the …
Neural Linear Models (NLM) are deep Bayesian models that produce predictive uncertainty by learning features from the data and then performing Bayesian linear regression over these features. Despite their popularity, few works have focused on formally evaluating the predictive uncertainties of these models. Furthermore, existing works point out the difficulties of encoding domain knowledge in models like NLMs, making them unsuitable for applications where interpretability is required. In this work, we show that traditional training procedures for NLMs can drastically underestimate uncertainty …
Estimating the predictive uncertainty of a Bayesian learning model is critical in various decision-making problems, e.g., reinforcement learning, detecting adversarial attack, self-driving car. As the model posterior is almost always intractable, most efforts were made on finding an accurate approximation the true posterior. Even though a decent estimation of the model posterior is obtained, another approximation is required to compute the predictive distribution over the desired output. A common accurate solution is to use Monte Carlo (MC) integration. However, it needs to maintain a large nu…
Deep learning models achieve high predictive accuracy across a broad spectrum of tasks, but rigorously quantifying their predictive uncertainty remains challenging. Usable estimates of predictive uncertainty should (1) cover the true prediction targets with high probability, and (2) discriminate between high- and low-confidence prediction instances. Existing methods for uncertainty quantification are based predominantly on Bayesian neural networks; these may fall short of (1) and (2) -- i.e., Bayesian credible intervals do not guarantee frequentist coverage, and approximate posterior inference…
Explaining Predictive Uncertainty by Exposing Second-Order Effects
Technische Universität Berlin（柏林工业大学）；BIFOLD – Berlin Institute for the Foundations of Learning and Data（BIFOLD——柏林学习与数据基础研究所）；Fraunhofer Heinrich Hertz Institute（弗劳恩霍夫海因里希·赫兹研究所）；Freie Universität Berlin（柏林自由大学）
Neural Linear Models (NLM) are deep Bayesian models that produce predictive uncertainties by learning features from the data and then performing Bayesian linear regression over these features. Despite their popularity, few works have focused on methodically evaluating the predictive uncertainties of these models. In this work, we demonstrate that traditional training procedures for NLMs drastically underestimate uncertainty on out-of-distribution inputs, and that they therefore cannot be naively deployed in risk-sensitive applications. We identify the underlying reasons for this behavior and p…
As deep learning applications are becoming more and more pervasive in robotics, the question of evaluating the reliability of inferences becomes a central question in the robotics community. This domain, known as predictive uncertainty, has come under the scrutiny of research groups developing Bayesian approaches adapted to deep learning such as Monte Carlo Dropout. Unfortunately, for the time being, the real goal of predictive uncertainty has been swept under the rug. Indeed, these approaches are solely evaluated in terms of raw performance of the network prediction, while the quality of thei…
University of Tübingen（图宾根大学）；Max-Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）
In Bayesian Deep Learning, distributions over the output of classification neural networks are often approximated by first constructing a Gaussian distribution over the weights, then sampling from it to receive a distribution over the softmax outputs. This is costly. We reconsider old work (Laplace Bridge) to construct a Dirichlet approximation of this softmax output distribution, which yields an analytic map between Gaussian distributions in logit space and Dirichlet distributions (the conjugate prior to the Categorical distribution) in the output space. Importantly, the vanilla Laplace Bridg…
ONERA（法国国家航空航天研究院）；Université de Toulouse（图卢兹大学）；Zurich University of Applied Sciences（苏黎世应用科学大学）
Reliable uncertainty quantification on RUL prediction is crucial for informative decision-making in predictive maintenance. In this context, we assess some of the latest developments in the field of uncertainty quantification for prognostics deep learning. This includes the state-of-the-art variational inference algorithms for Bayesian neural networks (BNN) as well as popular alternatives such as Monte Carlo Dropout (MCD), deep ensembles (DE) and heteroscedastic neural networks (HNN). All the inference techniques share the same inception deep learning architecture as a functional model. We per…
University of Amsterdam（阿姆斯特丹大学）；Radboud University Medical Center（拉德堡德大学医学中心）
The accurate estimation of predictive uncertainty carries importance in medical scenarios such as lung node segmentation. Unfortunately, most existing works on predictive uncertainty do not return calibrated uncertainty estimates, which could be used in practice. In this work we exploit multi-grader annotation variability as a source of 'groundtruth' aleatoric uncertainty, which can be treated as a target in a supervised learning problem. We combine this groundtruth uncertainty with a Probabilistic U-Net and test on the LIDC-IDRI lung nodule CT dataset and MICCAI2012 prostate MRI dataset. We f…
University of Tübingen（图宾根大学）；Ruhr University Bochum（波鸿鲁尔大学）
Despite the huge success of deep neural networks (NNs), finding good mechanisms for quantifying their prediction uncertainty is still an open problem. Bayesian neural networks are one of the most popular approaches to uncertainty quantification. On the other hand, it was recently shown that ensembles of NNs, which belong to the class of mixture models, can be used to quantify prediction uncertainty. In this paper, we build upon these two approaches. First, we increase the mixture model's flexibility by replacing the fixed mixing weights by an adaptive, input-dependent distribution (specifying …
UCL（伦敦大学学院）；University of Amsterdam（阿姆斯特丹大学）；Foundation IRCCS Carlo Besta Neurological Institute（IRCCS卡洛·贝斯塔神经科学研究所基金会）；University of Nottingham（诺丁汉大学）；University of Oxford（牛津大学）；Microsoft Research Cambridge（微软剑桥研究院）
Deep learning (DL) has shown great potential in medical image enhancement problems, such as super-resolution or image synthesis. However, to date, little consideration has been given to uncertainty quantification over the output image. Here we introduce methods to characterise different components of uncertainty in such problems and demonstrate the ideas using diffusion MRI super-resolution. Specifically, we propose to account for $intrinsic$ uncertainty through a heteroscedastic noise model and for $parameter$ uncertainty through approximate Bayesian inference, and integrate the two to quanti…
IT University of Copenhagen（哥本哈根信息技术大学）；Technical University of Denmark（丹麦技术大学）
We investigate the problem of determining the predictive confidence (or, conversely, uncertainty) of a neural classifier through the lens of low-resource languages. By training models on sub-sampled datasets in three different languages, we assess the quality of estimates from a wide array of approaches and their dependence on the amount of available data. We find that while approaches based on pre-trained models and ensembles achieve the best results overall, the quality of uncertainty estimates can surprisingly suffer with more data. We also perform a qualitative analysis of uncertainties on…
University of Warwick（华威大学）；The Alan Turing Institute（艾伦·图灵研究所）；Queen Mary University of London（伦敦玛丽女王大学）
The inability to correctly resolve rumours circulating online can have harmful real-world consequences. We present a method for incorporating model and data uncertainty estimates into natural language processing models for automatic rumour verification. We show that these estimates can be used to filter out model predictions likely to be erroneous, so that these difficult instances can be prioritised by a human fact-checker. We propose two methods for uncertainty-based instance rejection, supervised and unsupervised. We also show how uncertainty estimates can be used to interpret model perform…
Evidential Deep Learning: Enhancing Predictive Uncertainty Estimation for Earth System Science Applications
National Center for Atmospheric Research（国家大气研究中心）；Cooperative Institute for Severe and High-Impact Weather Research and Operations（恶劣与高影响天气研究与合作研究所）；National Severe Storms Laboratory（国家强风暴实验室）；University Corporation for Atmospheric Research（大学大气研究公司）；University of Maryland（马里兰大学）；University at Albany, State University of New York（纽约州立大学奥尔巴尼分校）；Colorado State University（科罗拉多州立大学）；The Pennsylvania State University（宾夕法尼亚州立大学）
Deep learning (DL) techniques have achieved great success in predictive accuracy in a variety of tasks, but deep neural networks (DNNs) are shown to produce highly overconfident scores for even abnormal samples. Well-defined uncertainty indicates whether a model's output should (or should not) be trusted and thus becomes critical in real-world scenarios which typically involves shifted input distributions due to many factors. Existing uncertainty approaches assume that testing samples from a different data distribution would induce unreliable model predictions thus have higher uncertainty scor…
Cornell Tech and Cornell University（康奈尔科技校区和康奈尔大学）
Numerous applications of machine learning involve representing probability distributions over high-dimensional data. We propose autoregressive quantile flows, a flexible class of normalizing flow models trained using a novel objective based on proper scoring rules. Our objective does not require calculating computationally expensive determinants of Jacobians during training and supports new types of neural architectures, such as neural autoregressive flows from which it is easy to sample. We leverage these models in quantile flow regression, an approach that parameterizes predictive conditiona…
Deargen Inc.（Deargen公司）；Deargen USA Inc.（Deargen美国公司）
The standard empirical risk minimization (ERM) can underperform on certain minority groups (i.e., waterbirds in lands or landbirds in water) due to the spurious correlation between the input and its label. Several studies have improved the worst-group accuracy by focusing on the high-loss samples. The hypothesis behind this is that such high-loss samples are \textit{spurious-cue-free} (SCF) samples. However, these approaches can be problematic since the high-loss samples may also be samples with noisy labels in the real-world scenarios. To resolve this issue, we utilize the predictive uncertai…
