As machine learning (ML) models are increasingly being employed to assist human decision makers, it becomes critical to provide these decision makers with relevant inputs which can help them decide if and how to incorporate model predictions into their decision making. For instance, communicating the uncertainty associated with model predictions could potentially be helpful in this regard. In this work, we carry out user studies (1,330 responses from 190 participants) to systematically assess how people with differing levels of expertise respond to different types of predictive uncertainty (i.e., posterior predictive distributions with different shapes and variances) in the context of ML assisted decision making for predicting apartment rental prices. We found that showing posterior predictive distributions led to smaller disagreements with the ML model's predictions, regardless of the shapes and variances of the posterior predictive distributions we considered, and that these effects may be sensitive to expertise in both ML and the domain. This suggests that posterior predictive distributions can potentially serve as useful decision aids which should be used with caution and take into account the type of distribution and the expertise of the human.
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…
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）
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 …
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 predicti…
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…
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…
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 …
Perturbation-Assisted Sample Synthesis: A Novel Approach for Uncertainty Quantification
University of Minnesota（明尼苏达大学）；Stanford University（斯坦福大学）；School of Statistics, University of Minnesota（明尼苏达大学统计学院）；Department of Statistics, Stanford University（斯坦福大学统计学院）
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…
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…
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…
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 …
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…
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…
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…
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）
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）
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…
Deep neural networks are increasingly being used for the analysis of medical images. However, most works neglect the uncertainty in the model's prediction. We propose an uncertainty-aware deep kernel learning model which permits the estimation of the uncertainty in the prediction by a pipeline of a Convolutional Neural Network and a sparse Gaussian Process. Furthermore, we adapt different pre-training methods to investigate their impacts on the proposed model. We apply our approach to Bone Age Prediction and Lesion Localization. In most cases, the proposed model shows better performance compar…
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…
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…
Robust Predictive Uncertainty and Double Descent in Contaminated Bayesian Random Features
The University of Manchester, UK（英国曼彻斯特大学）；University of Pisa, Italy（意大利比萨大学）；Nanyang Technological University, Singapore（新加坡南洋理工大学）；Max Planck Institute for Mathematics in the Sciences, Germany（德国马克斯·普朗克数学研究所）
Deep learning (DL) has shown great potential in digital pathology applications. The robustness of a diagnostic DL-based solution is essential for safe clinical deployment. In this work we evaluate if adding uncertainty estimates for DL predictions in digital pathology could result in increased value for the clinical applications, by boosting the general predictive performance or by detecting mispredictions. We compare the effectiveness of model-integrated methods (MC dropout and Deep ensembles) with a model-agnostic approach (Test time augmentation, TTA). Moreover, four uncertainty metrics are…
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…
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…
Traditional Bayesian approaches for model uncertainty quantification rely on notoriously difficult processes of marginalization over each network parameter to estimate its probability density function (PDF). Our hypothesis is that internal layer outputs of a trained neural network contain all of the information related to both its mapping function (quantified by its weights) as well as the input data distribution. We therefore propose a framework for predictive uncertainty quantification of a trained neural network that explicitly estimates the PDF of its raw prediction space (before activatio…
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 …
Technical University of Munich（慕尼黑工业大学）；OpenMined；Imperial College London（帝国理工学院）
We show that differentially private stochastic gradient descent (DP-SGD) can yield poorly calibrated, overconfident deep learning models. This represents a serious issue for safety-critical applications, e.g. in medical diagnosis. We highlight and exploit parallels between stochastic gradient Langevin dynamics, a scalable Bayesian inference technique for training deep neural networks, and DP-SGD, in order to train differentially private, Bayesian neural networks with minor adjustments to the original (DP-SGD) algorithm. Our approach provides considerably more reliable uncertainty estimates tha…
Conformational Rank Conditioned Committees for Machine Learning-Assisted Directed Evolution
Pomona College（波莫纳学院）；The University of Texas at Austin（德克萨斯大学奥斯汀分校）；University of Cambridge（剑桥大学）；University of California, Irvine（加州大学尔湾分校）；University of California, Los Angeles（加州大学洛杉矶分校）；Avery Bio Inc（艾维生物公司）
