We consider active learning (AL) in an uncertain environment in which trade-off between multiple risk measures need to be considered. As an AL problem in such an uncertain environment, we study Mean-Variance Analysis in Bayesian Optimization (MVA-BO) setting. Mean-variance analysis was developed in the field of financial engineering and has been used to make decisions that take into account the trade-off between the average and variance of investment uncertainty. In this paper, we specifically focus on BO setting with an uncertain component and consider multi-task, multi-objective, and constrained optimization scenarios for the mean-variance trade-off of the uncertain component. When the target blackbox function is modeled by Gaussian Process (GP), we derive the bounds of the two risk measures and propose AL algorithm for each of the above three problems based on the risk measure bounds. We show the effectiveness of the proposed AL algorithms through theoretical analysis and numerical experiments.
Massachusetts Institute of Technology（麻省理工学院）；Harvard University（哈佛大学）
In this note we provide detailed derivations of two versions of small-variance asymptotics for hierarchical Dirichlet process (HDP) mixture models and the HDP hidden Markov model (HDP-HMM, a.k.a. the infinite HMM). We include derivations for the probabilities of certain CRP and CRF partitions, which are of more general interest.
University of Massachusetts Amherst（马萨诸塞大学阿默斯特分校）；University of Bristol（布里斯托大学）
Typical Bayesian approaches to OOD detection use epistemic uncertainty. Surprisingly from the Bayesian perspective, there are a number of methods that successfully use aleatoric uncertainty to detect OOD points (e.g. Hendryks et al. 2018). In addition, it is difficult to use outlier exposure to improve a Bayesian OOD detection model, as it is not clear whether it is possible or desirable to increase posterior (epistemic) uncertainty at outlier points. We show that a generative model of data curation provides a principled account of aleatoric uncertainty for OOD detection. In particular, aleato…
K. N. Toosi University of Technology（K.N.托西理工大学）；Polytechnique Montréal（蒙特利尔理工学院）
This paper addresses the problem of learning a sparse structure Bayesian network from high-dimensional discrete data. Compared to continuous Bayesian networks, learning a discrete Bayesian network is a challenging problem due to the large parameter space. Although many approaches have been developed for learning continuous Bayesian networks, few approaches have been proposed for the discrete ones. In this paper, we address learning Bayesian networks as an optimization problem and propose a score function which guarantees the learnt structure to be a sparse directed acyclic graph. Besides, we i…
Pohang University of Science and Technology（浦项科技大学）
Bayesian hierarchical clustering (BHC) is an agglomerative clustering method, where a probabilistic model is defined and its marginal likelihoods are evaluated to decide which clusters to merge. While BHC provides a few advantages over traditional distance-based agglomerative clustering algorithms, successive evaluation of marginal likelihoods and careful hyperparameter tuning are cumbersome and limit the scalability. In this paper we relax BHC into a non-probabilistic formulation, exploring small-variance asymptotics in conjugate-exponential models. We develop a novel clustering algorithm, re…
Aleatoric uncertainty captures the inherent randomness of the data, such as measurement noise. In Bayesian regression, we often use a Gaussian observation model, where we control the level of aleatoric uncertainty with a noise variance parameter. By contrast, for Bayesian classification we use a categorical distribution with no mechanism to represent our beliefs about aleatoric uncertainty. Our work shows that explicitly accounting for aleatoric uncertainty significantly improves the performance of Bayesian neural networks. We note that many standard benchmarks, such as CIFAR, have essentially…
Cooperative Variance Estimation and Bayesian Neural Networks for Disentangling Aleatoric and Epistemic Uncertainties
Faculty of Mechanical Engineering, Delft University of Technology, Mekelweg 2, Delft, 2628 CD, The Netherlands（代尔夫特理工大学机械工程学院）；School of Engineering, Brown University, 184 Hope St., Providence, RI 02912, USA（布朗大学工程学院）
Bayesian neural networks (BNNs) augment deep networks with uncertainty quantification by Bayesian treatment of the network weights. However, such models face the challenge of Bayesian inference in a high-dimensional and usually over-parameterized space. This paper investigates a new line of Bayesian deep learning by performing Bayesian inference on network structure. Instead of building structure from scratch inefficiently, we draw inspirations from neural architecture search to represent the network structure. We then develop an efficient stochastic variational inference approach which unifie…
Traditional training of deep classifiers yields overconfident models that are not reliable under dataset shift. We propose a Bayesian framework to obtain reliable uncertainty estimates for deep classifiers. Our approach consists of a plug-in "generator" used to augment the data with an additional class of points that lie on the boundary of the training data, followed by Bayesian inference on top of features that are trained to distinguish these "out-of-distribution" points.
Deep neural networks (DNN) are versatile parametric models utilised successfully in a diverse number of tasks and domains. However, they have limitations---particularly from their lack of robustness and over-sensitivity to out of distribution samples. Bayesian Neural Networks, due to their formulation under the Bayesian framework, provide a principled approach to building neural networks that address these limitations. This paper describes a study that empirically evaluates and compares Bayesian Neural Networks to their equivalent point estimate Deep Neural Networks to quantify the predictive …
University of Stuttgart（斯图加特大学）；Heidelberg University（海德堡大学）
Bayesian model comparison (BMC) offers a principled probabilistic approach to study and rank competing models. In standard BMC, we construct a discrete probability distribution over the set of possible models, conditional on the observed data of interest. These posterior model probabilities (PMPs) are measures of uncertainty, but -- when derived from a finite number of observations -- are also uncertain themselves. In this paper, we conceptualize distinct levels of uncertainty which arise in BMC. We explore a fully probabilistic framework for quantifying meta-uncertainty, resulting in an appli…
Indian Institute of Technology, Kanpur（印度理工学院坎普尔分校）
The latent feature relational model (LFRM) is a generative model for graph-structured data to learn a binary vector representation for each node in the graph. The binary vector denotes the node's membership in one or more communities. At its core, the LFRM miller2009nonparametric is an overlapping stochastic blockmodel, which defines the link probability between any pair of nodes as a bilinear function of their community membership vectors. Moreover, using a nonparametric Bayesian prior (Indian Buffet Process) enables learning the number of communities automatically from the data. However, des…
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 …
Despite numerous studies of deep autoencoders (AEs) for unsupervised anomaly detection, AEs still lack a way to express uncertainty in their predictions, crucial for ensuring safe and trustworthy machine learning systems in high-stake applications. Therefore, in this work, the formulation of Bayesian autoencoders (BAEs) is adopted to quantify the total anomaly uncertainty, comprising epistemic and aleatoric uncertainties. To evaluate the quality of uncertainty, we consider the task of classifying anomalies with the additional option of rejecting predictions of high uncertainty. In addition, we…
University of Victoria（维多利亚大学）；Department of Civil Engineering（土木工程系）；Energy and Cities Group（能源与城市小组）
Fast machine learning-based surrogate models are trained to emulate slow, high-fidelity engineering simulation models to accelerate engineering design tasks. This introduces uncertainty as the surrogate is only an approximation of the original model. Bayesian methods can quantify that uncertainty, and deep learning models exist that follow the Bayesian paradigm. These models, namely Bayesian neural networks and Gaussian process models, enable us to give predictions together with an estimate of the model's uncertainty. As a result we can derive uncertainty-aware surrogate models that can automa…
One of the main challenges of deep learning tools is their inability to capture model uncertainty. While Bayesian deep learning can be used to tackle the problem, Bayesian neural networks often require more time and computational power to train than deterministic networks. Our work explores whether fully Bayesian networks are needed to successfully capture model uncertainty. We vary the number and position of Bayesian layers in a network and compare their performance on active learning with the MNIST dataset. We found that we can fully capture the model uncertainty by using only a few Bayesian…
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…
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…
Harvard University（哈佛大学）；IBM T.J. Watson Research Center（IBM托马斯·J·沃森研究中心）
Bayesian Neural Networks (BNNs) place priors over the parameters in a neural network. Inference in BNNs, however, is difficult; all inference methods for BNNs are approximate. In this work, we empirically compare the quality of predictive uncertainty estimates for 10 common inference methods on both regression and classification tasks. Our experiments demonstrate that commonly used metrics (e.g. test log-likelihood) can be misleading. Our experiments also indicate that inference innovations designed to capture structure in the posterior do not necessarily produce high quality posterior approxi…
This paper presents a machine learning framework for Bayesian systems identification from noisy, sparse and irregular observations of nonlinear dynamical systems. The proposed method takes advantage of recent developments in differentiable programming to propagate gradient information through ordinary differential equation solvers and perform Bayesian inference with respect to unknown model parameters using Hamiltonian Monte Carlo. This allows us to efficiently infer posterior distributions over plausible models with quantified uncertainty, while the use of sparsity-promoting priors enables th…
Siemens AG（西门子股份公司）；TU Munich（慕尼黑工业大学）；University of Cambridge（剑桥大学）；Harvard University（哈佛大学）
Bayesian neural networks with latent variables are scalable and flexible probabilistic models: They account for uncertainty in the estimation of the network weights and, by making use of latent variables, can capture complex noise patterns in the data. We show how to extract and decompose uncertainty into epistemic and aleatoric components for decision-making purposes. This allows us to successfully identify informative points for active learning of functions with heteroscedastic and bimodal noise. Using the decomposition we further define a novel risk-sensitive criterion for reinforcement lea…
Deep learning tools have gained tremendous attention in applied machine learning. However such tools for regression and classification do not capture model uncertainty. In comparison, Bayesian models offer a mathematically grounded framework to reason about model uncertainty, but usually come with a prohibitive computational cost. In this paper we develop a new theoretical framework casting dropout training in deep neural networks (NNs) as approximate Bayesian inference in deep Gaussian processes. A direct result of this theory gives us tools to model uncertainty with dropout NNs -- extracting…
We describe Bayesian Layers, a module designed for fast experimentation with neural network uncertainty. It extends neural network libraries with drop-in replacements for common layers. This enables composition via a unified abstraction over deterministic and stochastic functions and allows for scalability via the underlying system. These layers capture uncertainty over weights (Bayesian neural nets), pre-activation units (dropout), activations ("stochastic output layers"), or the function itself (Gaussian processes). They can also be reversible to propagate uncertainty from input to output. W…
The explore{exploit dilemma is one of the central challenges in Reinforcement Learning (RL). Bayesian RL solves the dilemma by providing the agent with information in the form of a prior distribution over environments; however, full Bayesian planning is intractable. Planning with the mean MDP is a common myopic approximation of Bayesian planning. We derive a novel reward bonus that is a function of the posterior distribution over environments, which, when added to the reward in planning with the mean MDP, results in an agent which explores efficiently and effectively. Although our method is si…
University of Campinas (Unicamp)（坎皮纳斯州立大学 (Unicamp)）
We evaluate the uncertainty quality in neural networks using anomaly detection. We extract uncertainty measures (e.g. entropy) from the predictions of candidate models, use those measures as features for an anomaly detector, and gauge how well the detector differentiates known from unknown classes. We assign higher uncertainty quality to candidate models that lead to better detectors. We also propose a novel method for sampling a variational approximation of a Bayesian neural network, called One-Sample Bayesian Approximation (OSBA). We experiment on two datasets, MNIST and CIFAR10. We compare …
University of Cambridge（剑桥大学）；Microsoft Research（微软研究院）；Alan Turing Institute（艾伦·图灵研究所）
We describe a limitation in the expressiveness of the predictive uncertainty estimate given by mean-field variational inference (MFVI), a popular approximate inference method for Bayesian neural networks. In particular, MFVI fails to give calibrated uncertainty estimates in between separated regions of observations. This can lead to catastrophically overconfident predictions when testing on out-of-distribution data. Avoiding such overconfidence is critical for active learning, Bayesian optimisation and out-of-distribution robustness. We instead find that a classical technique, the linearised L…
When using the K-nearest neighbors method, one often ignores uncertainty in the choice of K. To account for such uncertainty, Holmes and Adams (2002) proposed a Bayesian framework for K-nearest neighbors (KNN). Their Bayesian KNN (BKNN) approach uses a pseudo-likelihood function, and standard Markov chain Monte Carlo (MCMC) techniques to draw posterior samples. Holmes and Adams (2002) focused on the performance of BKNN in terms of misclassification error but did not assess its ability to quantify uncertainty. We present some evidence to show that BKNN still significantly underestimates model 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.
We show that training a deep network using batch normalization is equivalent to approximate inference in Bayesian models. We further demonstrate that this finding allows us to make meaningful estimates of the model uncertainty using conventional architectures, without modifications to the network or the training procedure. Our approach is thoroughly validated by measuring the quality of uncertainty in a series of empirical experiments on different tasks. It outperforms baselines with strong statistical significance, and displays competitive performance with recent Bayesian approaches.
Laboratory for Information and Inference Systems (LIONS), EPFL（洛桑联邦理工学院信息与推理系统实验室）
We present a new algorithm, truncated variance reduction (TruVaR), that treats Bayesian optimization (BO) and level-set estimation (LSE) with Gaussian processes in a unified fashion. The algorithm greedily shrinks a sum of truncated variances within a set of potential maximizers (BO) or unclassified points (LSE), which is updated based on confidence bounds. TruVaR is effective in several important settings that are typically non-trivial to incorporate into myopic algorithms, including pointwise costs and heteroscedastic noise. We provide a general theoretical guarantee for TruVaR covering thes…
This tutorial gives a concise overview of existing PAC-Bayesian theory focusing on three generalization bounds. The first is an Occam bound which handles rules with finite precision parameters and which states that generalization loss is near training loss when the number of bits needed to write the rule is small compared to the sample size. The second is a PAC-Bayesian bound providing a generalization guarantee for posterior distributions rather than for individual rules. The PAC-Bayesian bound naturally handles infinite precision rule parameters, $L_2$ regularization, {\em provides a bound f…
Pohang University of Science and Technology (POSTECH)（浦项科技大学）
We develop a novel deep learning method for uncertainty quantification in stochastic partial differential equations based on Bayesian neural network (BNN) and Hamiltonian Monte Carlo (HMC). A BNN efficiently learns the posterior distribution of the parameters in deep neural networks by performing Bayesian inference on the network parameters. The posterior distribution is efficiently sampled using HMC to quantify uncertainties in the system. Several numerical examples are shown for both forward and inverse problems in high dimension to demonstrate the effectiveness of the proposed method for un…
The University of Tokyo（东京大学）；Artificial Intelligence Research Center, AIST（产业技术综合研究所人工智能研究中心）；Japan Science and Technology Agency（日本科学技术振兴机构）；RIKEN Brain Science Institute（理化学研究所脑科学研究所）；National Institute for Materials Science（国立材料科学研究所）
The heuristic identification of peaks from noisy complex spectra often leads to misunderstanding of the physical and chemical properties of matter. In this paper, we propose a framework based on Bayesian inference, which enables us to separate multipeak spectra into single peaks statistically and consists of two steps. The first step is estimating both the noise variance and the number of peaks as hyperparameters based on Bayes free energy, which generally is not analytically tractable. The second step is fitting the parameters of each peak function to the given spectrum by calculating the pos…
Predicting bioactivity and physical properties of small molecules is a central challenge in drug discovery. Deep learning is becoming the method of choice but studies to date focus on mean accuracy as the main metric. However, to replace costly and mission-critical experiments by models, a high mean accuracy is not enough: Outliers can derail a discovery campaign, thus models need reliably predict when it will fail, even when the training data is biased; experiments are expensive, thus models need to be data-efficient and suggest informative training sets using active learning. We show that un…
Uncertainty quantification is essential when dealing with ill-conditioned inverse problems due to the inherent nonuniqueness of the solution. Bayesian approaches allow us to determine how likely an estimation of the unknown parameters is via formulating the posterior distribution. Unfortunately, it is often not possible to formulate a prior distribution that precisely encodes our prior knowledge about the unknown. Furthermore, adherence to handcrafted priors may greatly bias the outcome of the Bayesian analysis. To address this issue, we propose to use the functional form of a randomly initial…
Norwegian Computing Center（挪威计算中心）；University of Oslo（奥斯陆大学）
Bayesian neural networks (BNNs) have recently regained a significant amount of attention in the deep learning community due to the development of scalable approximate Bayesian inference techniques. There are several advantages of using Bayesian approach: Parameter and prediction uncertainty become easily available, facilitating rigid statistical analysis. Furthermore, prior knowledge can be incorporated. However so far there have been no scalable techniques capable of combining both model (structural) and parameter uncertainty. In this paper we introduce the concept of model uncertainty in BNN…
Probabilistic predictions from neural networks which account for predictive uncertainty during classification is crucial in many real-world and high-impact decision making settings. However, in practice most datasets are trained on non-probabilistic neural networks which by default do not capture this inherent uncertainty. This well-known problem has led to the development of post-hoc calibration procedures, such as Platt scaling (logistic), isotonic and beta calibration, which transforms the scores into well calibrated empirical probabilities. A plausible alternative to the calibration approa…
University of Maryland, Baltimore County（马里兰大学巴尔的摩县分校）
Intersectionality is a framework that analyzes how interlocking systems of power and oppression affect individuals along overlapping dimensions including race, gender, sexual orientation, class, and disability. Intersectionality theory therefore implies it is important that fairness in artificial intelligence systems be protected with regard to multi-dimensional protected attributes. However, the measurement of fairness becomes statistically challenging in the multi-dimensional setting due to data sparsity, which increases rapidly in the number of dimensions, and in the values per dimension. W…
When evaluating and comparing models using leave-one-out cross-validation (LOO-CV), the uncertainty of the estimate is typically assessed using the variance of the sampling distribution. Considering the uncertainty is important, as the variability of the estimate can be high in some cases. An important result by Bengio and Grandvalet (2004) states that no general unbiased variance estimator can be constructed, that would apply for any utility or loss measure and any model. We show that it is possible to construct an unbiased estimator considering a specific predictive performance measure and m…
Motivated by the problem of computer-aided detection (CAD) of pulmonary nodules, we introduce methods to propagate and fuse uncertainty information in a multi-stage Bayesian convolutional neural network (CNN) architecture. The question we seek to answer is "can we take advantage of the model uncertainty provided by one deep learning model to improve the performance of the subsequent deep learning models and ultimately of the overall performance in a multi-stage Bayesian deep learning architecture?". Our experiments show that propagating uncertainty through the pipeline enables us to improve th…
Model estimates obtained from traditional subspace identification methods may be subject to significant variance. This elevated variance is aggravated in the cases of large models or of a limited sample size. Common solutions to reduce the effect of variance are regularized estimators, shrinkage estimators and Bayesian estimation. In the current work we investigate the latter two solutions, which have not yet been applied to subspace identification. Our experimental results show that our proposed estimators may reduce the estimation risk up to $40\%$ of that of traditional subspace methods.
Bayesian neural networks (BNNs) with latent variables are probabilistic models which can automatically identify complex stochastic patterns in the data. We describe and study in these models a decomposition of predictive uncertainty into its epistemic and aleatoric components. First, we show how such a decomposition arises naturally in a Bayesian active learning scenario by following an information theoretic approach. Second, we use a similar decomposition to develop a novel risk sensitive objective for safe reinforcement learning (RL). This objective minimizes the effect of model bias in envi…
Compared to abundant classical statistics-based literature, to date, very little Bayesian literature exists on Procrustes shape analysis in Geometric Morphometrics, probably because of being a relatively new branch of statistical research and because of inherent computational difficulty associated with Bayesian analysis. Moreover, we may obtain a plethora of novel inferences from Bayesian Procrustes analysis of shape parameter distributions. In this paper, we propose to regard the posterior of Procrustes shape variance as morphological variability indicators. Here we propose novel Bayesian met…
We consider Bayesian sample size determination using a criterion that utilizes the first two moments of the expected posterior variance. We study the resulting sample size in dependence on the chosen prior and explore the success rate for bounding the posterior variance below a prescribed limit under the true sampling distribution. Compared with sample size determination based on the expected average of the posterior variance the proposed criterion leads to an increase in sample size and significantly improved success rates. Generic asymptotic properties are proven, such as an asymptotic expre…
Growth curves are commonly used in modeling aimed at crop yield prediction. Fitting such curves often depends on availability of detailed observations, such as individual grape bunch weight or individual apple weight. However, in practice, aggregated weights (such as a bucket of grape bunches or apples) are available instead. While treating such bucket averages as if they were individual observations is tempting, it may introduce bias particularly with respect to population variance. In this paper we provide an elegant solution which enables estimation of individual weights using Dirichlet pri…
