Uncertainty estimation (UE) techniques -- such as the Gaussian process (GP), Bayesian neural networks (BNN), Monte Carlo dropout (MCDropout) -- aim to improve the interpretability of machine learning models by assigning an estimated uncertainty value to each of their prediction outputs. However, since too high uncertainty estimates can have fatal consequences in practice, this paper analyzes the above techniques. Firstly, we show that GP methods always yield high uncertainty estimates on out of distribution (OOD) data. Secondly, we show on a 2D toy example that both BNNs and MCDropout do not give high uncertainty estimates on OOD samples. Finally, we show empirically that this pitfall of BNNs and MCDropout holds on real world datasets as well. Our insights (i) raise awareness for the more cautious use of currently popular UE methods in Deep Learning, (ii) encourage the development of UE methods that approximate GP-based methods -- instead of BNNs and MCDropout, and (iii) our empirical setups can be used for verifying the OOD performances of any other UE method. The source code is available at https://github.com/epfml/uncertainity-estimation.

Despite the power of deep neural networks for a wide range of tasks, an overconfident prediction issue has limited their practical use in many safety-critical applications. Many recent works have been proposed to mitigate this issue, but most of them require either additional computational costs in training and/or inference phases or customized architectures to output confidence estimates separately. In this paper, we propose a method of training deep neural networks with a novel loss function, named Correctness Ranking Loss, which regularizes class probabilities explicitly to be better confidence estimates in terms of ordinal ranking according to confidence. The proposed method is easy to implement and can be applied to the existing architectures without any modification. Also, it has almost the same computational costs for training as conventional deep classifiers and outputs reliable predictions by a single inference. Extensive experimental results on classification benchmark datasets indicate that the proposed method helps networks to produce well-ranked confidence estimates. We also demonstrate that it is effective for the tasks closely related to confidence estimation, out-of-distribution detection and active learning.

Ensemble learning is widely applied in Machine Learning (ML) to improve model performance and to mitigate decision risks. In this approach, predictions from a diverse set of learners are combined to obtain a joint decision. Recently, various methods have been explored in literature for estimating decision uncertainties using ensemble learning; however, determining which metrics are a better fit for certain decision-making applications remains a challenging task. In this paper, we study the following key research question in the selection of uncertainty metrics: when does an uncertainty metric outperforms another? We answer this question via a rigorous analysis of two commonly used uncertainty metrics in ensemble learning, namely ensemble mean and ensemble variance. We show that, under mild assumptions on the ensemble learners, ensemble mean is preferable with respect to ensemble variance as an uncertainty metric for decision making.

Bayesian methods promise to fix many shortcomings of deep learning, but they are impractical and rarely match the performance of standard methods, let alone improve them. In this paper, we demonstrate practical training of deep networks with natural-gradient variational inference. By applying techniques such as batch normalisation, data augmentation, and distributed training, we achieve similar performance in about the same number of epochs as the Adam optimiser, even on large datasets such as ImageNet. Importantly, the benefits of Bayesian principles are preserved: predictive probabilities are well-calibrated and uncertainties on out-of-distribution data are improved. This work enables practical deep learning while preserving benefits of Bayesian principles. A PyTorch implementation will be available as a plug-and-play optimiser.

While Deep Neural Networks (DNNs) have become the go-to approach in computer vision, the vast majority of these models fail to properly capture the uncertainty inherent in their predictions. Estimating this predictive uncertainty can be crucial, for instance in automotive applications. In Bayesian deep learning, predictive uncertainty is often decomposed into the distinct types of aleatoric and epistemic uncertainty. The former can be estimated by letting a DNN output the parameters of a probability distribution. Epistemic uncertainty estimation is a more challenging problem, and while different scalable methods recently have emerged, no comprehensive comparison has been performed in a real-world setting. We therefore accept this task and propose an evaluation framework for predictive uncertainty estimation that is specifically designed to test the robustness required in real-world computer vision applications. Using the proposed framework, we perform an extensive comparison of the popular ensembling and MC-dropout methods on the tasks of depth completion and street-scene semantic segmentation. Our comparison suggests that ensembling consistently provides more reliable uncertainty estimates. Code is available at https://github.com/fregu856/evaluating_bdl.

Quantifying and measuring uncertainty in deep neural networks, despite recent important advances, is still an open problem. Bayesian neural networks are a powerful solution, where the prior over network weights is a design choice, often a normal distribution or other distribution encouraging sparsity. However, this prior is agnostic to the generative process of the input data, which might lead to unwarranted generalization for out-of-distribution tested data. We suggest treating the generative process of the input data as a confounder for the relation between the input and the discriminative function, thereby conditioning the prior of the network weights on the distribution of the input. We propose an algorithm for modeling this confounder through neural connectivity patterns. This approach is ultimately translated into a new deep architecture---a compact hierarchy of networks. We demonstrate that sampling networks from this hierarchy, proportionally to their posterior, is efficient and enables estimating various types of uncertainties. Empirical evaluations of our method demonstrate significant improvement compared to state-of-the-art calibration and out-of-distribution detection methods.

We consider the problem of selective prediction (also known as reject option) in deep neural networks, and introduce SelectiveNet, a deep neural architecture with an integrated reject option. Existing rejection mechanisms are based mostly on a threshold over the prediction confidence of a pre-trained network. In contrast, SelectiveNet is trained to optimize both classification (or regression) and rejection simultaneously, end-to-end. The result is a deep neural network that is optimized over the covered domain. In our experiments, we show a consistently improved risk-coverage trade-off over several well-known classification and regression datasets, thus reaching new state-of-the-art results for deep selective classification.

We consider active learning of deep neural networks. Most active learning works in this context have focused on studying effective querying mechanisms and assumed that an appropriate network architecture is a priori known for the problem at hand. We challenge this assumption and propose a novel active strategy whereby the learning algorithm searches for effective architectures on the fly, while actively learning. We apply our strategy using three known querying techniques (softmax response, MC-dropout, and coresets) and show that the proposed approach overwhelmingly outperforms active learning using fixed architectures.

Spatio-temporal problems are ubiquitous and of vital importance in many research fields. Despite the potential already demonstrated by deep learning methods in modeling spatio-temporal data, typical approaches tend to focus solely on conditional expectations of the output variables being modeled. In this paper, we propose a multi-output multi-quantile deep learning approach for jointly modeling several conditional quantiles together with the conditional expectation as a way to provide a more complete "picture" of the predictive density in spatio-temporal problems. Using two large-scale datasets from the transportation domain, we empirically demonstrate that, by approaching the quantile regression problem from a multi-task learning perspective, it is possible to solve the embarrassing quantile crossings problem, while simultaneously significantly outperforming state-of-the-art quantile regression methods. Moreover, we show that jointly modeling the mean and several conditional quantiles not only provides a rich description about the predictive density that can capture heteroscedastic properties at a neglectable computational overhead, but also leads to improved predictions of the conditional expectation due to the extra information and a regularization effect induced by the added quantiles.

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, requires very little hyperparameter tuning, and yields high quality predictive uncertainty estimates. Through a series of experiments on classification and regression benchmarks, we demonstrate that our method produces well-calibrated uncertainty estimates which are as good or better than approximate Bayesian NNs. To assess robustness to dataset shift, we evaluate the predictive uncertainty on test examples from known and unknown distributions, and show that our method is able to express higher uncertainty on out-of-distribution examples. We demonstrate the scalability of our method by evaluating predictive uncertainty estimates on ImageNet.