The University of Manchester(曼彻斯特大学);University of British Columbia(不列颠哥伦比亚大学);University of Pennsylvania(宾夕法尼亚大学);Rensselaer Polytechnic Institute(伦斯勒理工学院)
Michele Caprio, Souradeep Dutta, Kuk Jin Jang, Vivian Lin, Radoslav Ivanov, Oleg Sokolsky, Insup Lee
发表信息:
Transaction of Machine Learning Research, 2024, ISSN: 2835-8856
Uncertainty quantification and robustness to distribution shifts are important goals in machine learning and artificial intelligence. Although Bayesian Neural Networks (BNNs) allow for uncertainty in the predictions to be assessed, different sources of predictive uncertainty cannot be distinguished properly. We present Credal Bayesian Deep Learning (CBDL). Heuristically, CBDL allows to train an (uncountably) infinite ensemble of BNNs, using only finitely many elements. This is possible thanks to prior and likelihood finitely generated credal sets (FGCSs), a concept from the imprecise probability literature. Intuitively, convex combinations of a finite collection of prior-likelihood pairs are able to represent infinitely many such pairs. After training, CBDL outputs a set of posteriors on the parameters of the neural network. At inference time, such posterior set is used to derive a set of predictive distributions that is in turn utilized to distinguish between (predictive) aleatoric and epistemic uncertainties, and to quantify them. The predictive set also produces either (i) a collection of outputs enjoying desirable probabilistic guarantees, or (ii) the single output that is deemed the best, that is, the one having the highest predictive lower probability -- another imprecise-probabilistic concept. CBDL is more robust than single BNNs to prior and likelihood misspecification, and to distribution shift. We show that CBDL is better at quantifying and disentangling different types of (predictive) uncertainties than single BNNs and ensemble of BNNs. In addition, we apply CBDL to two case studies to demonstrate its downstream tasks capabilities: one, for motion prediction in autonomous driving scenarios, and two, to model blood glucose and insulin dynamics for artificial pancreas control. We show that CBDL performs better when compared to an ensemble of BNNs baseline.
Paderborn University(帕德博恩大学);University of Munich (LMU)(慕尼黑大学)
The idea to distinguish and quantify two important types of uncertainty, often referred to as aleatoric and epistemic, has received increasing attention in machine learning research in the last couple of years. In this paper, we consider ensemble-based approaches to uncertainty quantification. Distinguishing between different types of uncertainty-aware learning algorithms, we specifically focus on Bayesian methods and approaches based on so-called credal sets, which naturally suggest themselves from an ensemble learning point of view. For both approaches, we address the question of how to quan…
Distilling Calibration via Conformalized Credal Inference
1 King's Communications, Learning \& Information Processing (KCLIP) lab Centre for Intelligent Information Processing Systems (CIIPS), King’s College London, London, UK
Learning Credal Ensembles via Distributionally Robust Optimization
Department of Computer Science, KU Leuven, Belgium(比利时库勒万大学计算机科学系);College of Computing and Data Science, Nanyang Technological University, Singapore(新加坡南洋理工大学计算与数据科学学院);Department of Mechanical Engineering, KU Leuven, Belgium(比利时库勒万大学机械工程系);School of Engineering, Computing and Mathematics, Oxford Brookes University, U.K.(英国奥德赛布鲁克斯大学工程、计算与数学学院)
We focus on credal nets, which are graphical models that generalise Bayesian nets to imprecise probability. We replace the notion of strong independence commonly used in credal nets with the weaker notion of epistemic irrelevance, which is arguably more suited for a behavioural theory of probability. Focusing on directed trees, we show how to combine the given local uncertainty models in the nodes of the graph into a global model, and we use this to construct and justify an exact message-passing algorithm that computes updated beliefs for a variable in the tree. The algorithm, which is linear …
Credal Wrapper of Model Averaging for Uncertainty Estimation in Classification
DistriNet, Department of Computer Science, KU Leuven, Belgium(DistriNet,计算机科学系,KU Leuven,比利时);LMSD, Department of Mechanical Engineering, KU Leuven, Belgium(LMSD,机械工程系,KU Leuven,比利时);School of Engineering, Computing and Mathematics, Oxford Brookes University, UK(工程、计算与数学学院,奥克斯福德布鲁克斯大学,英国);M-Group, KU Leuven, Belgium(M-Group,KU Leuven,比利时)
Istituto Dalle Molle di Studi sull’Intelligenza Artificiale (IDSIA)(达勒·莫莱人工智能研究所);Politecnico di Milano(米兰理工大学)
Bayesian model averaging (BMA) is the state of the art approach for overcoming model uncertainty. Yet, especially on small data sets, the results yielded by BMA might be sensitive to the prior over the models. Credal Model Averaging (CMA) addresses this problem by substituting the single prior over the models by a set of priors (credal set). Such approach solves the problem of how to choose the prior over the models and automates sensitivity analysis. We discuss various CMA algorithms for building an ensemble of logistic regressors characterized by different sets of covariates. We show how CMA…
Credal and Interval Deep Evidential Classifications
Department of Computer Science, The University of Manchester(曼彻斯特大学计算机科学系);School of Engineering, Computing and Mathematics, Oxford Brookes University(奥克斯布里奇大学工程、计算与数学学院)
IDSIA Istituto Dalle Molle di Studi sull’Intelligenza Artificiale(达勒·莫勒人工智能研究所)
Bayesian model averaging (BMA) is an approach to average over alternative models; yet, it usually gets excessively concentrated around the single most probable model, therefore achieving only sub-optimal classification performance. The compression-based approach (Boulle, 2007) overcomes this problem, averaging over the different models by applying a logarithmic smoothing over the models' posterior probabilities. This approach has shown excellent performances when applied to ensembles of naive Bayes classifiers. AODE is another ensemble of models with high performance (Webb, 2005), based on a c…
While the choice of prior is one of the most critical parts of the Bayesian inference workflow, recent Bayesian deep learning models have often fallen back on vague priors, such as standard Gaussians. In this review, we highlight the importance of prior choices for Bayesian deep learning and present an overview of different priors that have been proposed for (deep) Gaussian processes, variational autoencoders, and Bayesian neural networks. We also outline different methods of learning priors for these models from data. We hope to motivate practitioners in Bayesian deep learning to think more c…
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…
Recent advances in deep reinforcement learning have made significant strides in performance on applications such as Go and Atari games. However, developing practical methods to balance exploration and exploitation in complex domains remains largely unsolved. Thompson Sampling and its extension to reinforcement learning provide an elegant approach to exploration that only requires access to posterior samples of the model. At the same time, advances in approximate Bayesian methods have made posterior approximation for flexible neural network models practical. Thus, it is attractive to consider a…
Jilin University(吉林大学);Key Laboratory of Symbolic Computation and Knowledge Engineering of Ministry of Education(教育部符号计算与知识工程重点实验室)
Bayesian optimization (BO) is an effective method of finding the global optima of black-box functions. Recently BO has been applied to neural architecture search and shows better performance than pure evolutionary strategies. All these methods adopt Gaussian processes (GPs) as surrogate function, with the handcraft similarity metrics as input. In this work, we propose a Bayesian graph neural network as a new surrogate, which can automatically extract features from deep neural architectures, and use such learned features to fit and characterize black-box objectives and their uncertainty. Based …
University of Western Australia(西澳大学);Murdoch University(莫道克大学);Monash University(莫纳什大学)
Modern deep learning methods constitute incredibly powerful tools to tackle a myriad of challenging problems. However, since deep learning methods operate as black boxes, the uncertainty associated with their predictions is often challenging to quantify. Bayesian statistics offer a formalism to understand and quantify the uncertainty associated with deep neural network predictions. This tutorial provides an overview of the relevant literature and a complete toolset to design, implement, train, use and evaluate Bayesian Neural Networks, i.e. Stochastic Artificial Neural Networks trained using B…
Generalization is essential for deep learning. In contrast to previous works claiming that Deep Neural Networks (DNNs) have an implicit regularization implemented by the stochastic gradient descent, we demonstrate explicitly Bayesian regularizations in a specific category of DNNs, i.e., Convolutional Neural Networks (CNNs). First, we introduce a novel probabilistic representation for the hidden layers of CNNs and demonstrate that CNNs correspond to Bayesian networks with the serial connection. Furthermore, we show that the hidden layers close to the input formulate prior distributions, thus CN…
We propose a deep generative factor analysis model with beta process prior that can approximate complex non-factorial distributions over the latent codes. We outline a stochastic EM algorithm for scalable inference in a specific instantiation of this model and present some preliminary results.
Courant Institute of Mathematical Sciences(柯朗数学科学研究所);Center for Data Science(数据科学中心);New York University(纽约大学)
The key distinguishing property of a Bayesian approach is marginalization instead of optimization, not the prior, or Bayes rule. Bayesian inference is especially compelling for deep neural networks. (1) Neural networks are typically underspecified by the data, and can represent many different but high performing models corresponding to different settings of parameters, which is exactly when marginalization will make the biggest difference for both calibration and accuracy. (2) Deep ensembles have been mistaken as competing approaches to Bayesian methods, but can be seen as approximate Bayesian…
Taiyuan University of Technology(太原理工大学);Beihang University(北京航空航天大学)
We present a new method to approximate posterior probabilities of Bayesian Network using Deep Neural Network. Experiment results on several public Bayesian Network datasets shows that Deep Neural Network is capable of learning joint probability distri- bution of Bayesian Network by learning from a few observation and posterior probability distribution pairs with high accuracy. Compared with traditional approximate method likelihood weighting sampling algorithm, our method is much faster and gains higher accuracy in medium sized Bayesian Network. Another advantage of our method is that our meth…
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)
Université Laval(拉瓦尔大学);Inria(法国国家信息与自动化研究所);University College London(伦敦大学学院)
We present a comprehensive study of multilayer neural networks with binary activation, relying on the PAC-Bayesian theory. Our contributions are twofold: (i) we develop an end-to-end framework to train a binary activated deep neural network, (ii) we provide nonvacuous PAC-Bayesian generalization bounds for binary activated deep neural networks. Our results are obtained by minimizing the expected loss of an architecture-dependent aggregation of binary activated deep neural networks. Our analysis inherently overcomes the fact that binary activation function is non-differentiable. The performance…
Deep Learning models are vulnerable to adversarial examples, i.e.\ images obtained via deliberate imperceptible perturbations, such that the model misclassifies them with high confidence. However, class confidence by itself is an incomplete picture of uncertainty. We therefore use principled Bayesian methods to capture model uncertainty in prediction for observing adversarial misclassification. We provide an extensive study with different Bayesian neural networks attacked in both white-box and black-box setups. The behaviour of the networks for noise, attacks and clean test data is compared. W…
We propose Radial Bayesian Neural Networks (BNNs): a variational approximate posterior for BNNs which scales well to large models while maintaining a distribution over weight-space with full support. Other scalable Bayesian deep learning methods, like MC dropout or deep ensembles, have discrete support-they assign zero probability to almost all of the weight-space. Unlike these discrete support methods, Radial BNNs' full support makes them suitable for use as a prior for sequential inference. In addition, they solve the conceptual challenges with the a priori implausibility of weight distribut…
Tokyo Institute of Technology(东京工业大学);University of Cambridge(剑桥大学);Indian Institute of Technology (ISM)(印度理工学院(印度矿业学院));RIKEN Center for AI Project(理化学研究所人工智能项目中心);University of Osnabrück(奥斯纳布吕克大学)
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 ar…
The key distinguishing property of a Bayesian approach is marginalization, rather than using a single setting of weights. Bayesian marginalization can particularly improve the accuracy and calibration of modern deep neural networks, which are typically underspecified by the data, and can represent many compelling but different solutions. We show that deep ensembles provide an effective mechanism for approximate Bayesian marginalization, and propose a related approach that further improves the predictive distribution by marginalizing within basins of attraction, without significant overhead. We…
We explore the link between deep ensembles and Gaussian processes (GPs) through the lens of the Neural Tangent Kernel (NTK): a recent development in understanding the training dynamics of wide neural networks (NNs). Previous work has shown that even in the infinite width limit, when NNs become GPs, there is no GP posterior interpretation to a deep ensemble trained with squared error loss. We introduce a simple modification to standard deep ensembles training, through addition of a computationally-tractable, randomised and untrainable function to each ensemble member, that enables a posterior i…
ETH Zürich(苏黎世联邦理工学院);University of Amsterdam(阿姆斯特丹大学);Imperial College London(帝国理工学院)
We propose a novel Bayesian neural network architecture that can learn invariances from data alone by inferring a posterior distribution over different weight-sharing schemes. We show that our model outperforms other non-invariant architectures, when trained on datasets that contain specific invariances. The same holds true when no data augmentation is performed.
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…
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 …
Bar-Ilan University(巴伊兰大学);Technion(以色列理工学院);University of Illinois(伊利诺伊大学)
Generalization bounds which assess the difference between the true risk and the empirical risk have been studied extensively. However, to obtain bounds, current techniques use strict assumptions such as a uniformly bounded or a Lipschitz loss function. To avoid these assumptions, in this paper, we propose a new generalization bound for Bayesian deep nets by exploiting the contractivity of the Log-Sobolev inequalities. Using these inequalities adds an additional loss-gradient norm term to the generalization bound, which is intuitively a surrogate of the model complexity. Empirically, we analyze…
University of Massachusetts Amherst(马萨诸塞大学阿默斯特分校);US Army Research Laboratory(美国陆军研究实验室)
While deep learning methods continue to improve in predictive accuracy on a wide range of application domains, significant issues remain with other aspects of their performance including their ability to quantify uncertainty and their robustness. Recent advances in approximate Bayesian inference hold significant promise for addressing these concerns, but the computational scalability of these methods can be problematic when applied to large-scale models. In this paper, we describe initial work on the development ofURSABench(the Uncertainty, Robustness, Scalability, and Accu-racy Benchmark), an…
This paper aims to propose a novel deep learning-integrated framework for deriving reliable simulation input models through incorporating multi-source information. The framework sources and extracts multisource data generated from construction operations, which provides rich information for input modeling. The framework implements Bayesian deep neural networks to facilitate the purpose of incorporating richer information in input modeling. A case study on road paving operation is performed to test the feasibility and applicability of the proposed framework. Overall, this research enhances inpu…
One major impediment to the wider use of deep learning for clinical decision making is the difficulty of assigning a level of confidence to model predictions. Currently, deep Bayesian neural networks and sparse Gaussian processes are the main two scalable uncertainty estimation methods. However, deep Bayesian neural network suffers from lack of expressiveness, and more expressive models such as deep kernel learning, which is an extension of sparse Gaussian process, captures only the uncertainty from the higher level latent space. Therefore, the deep learning model under it lacks interpretabili…
University of Toronto(多伦多大学);Stanford Unviersity(斯坦福大学)
We perform scalable approximate inference in continuous-depth Bayesian neural networks. In this model class, uncertainty about separate weights in each layer gives hidden units that follow a stochastic differential equation. We demonstrate gradient-based stochastic variational inference in this infinite-parameter setting, producing arbitrarily-flexible approximate posteriors. We also derive a novel gradient estimator that approaches zero variance as the approximate posterior over weights approaches the true posterior. This approach brings continuous-depth Bayesian neural nets to a competitive …
Cornell University(康奈尔大学);Samsung AI Center in Moscow(三星莫斯科人工智能中心);Higher School of Economics(高等经济学院);Courant Institute and Center for Data Science, New York University(纽约大学库朗研究所与数据科学中心)
Bayesian inference was once a gold standard for learning with neural networks, providing accurate full predictive distributions and well calibrated uncertainty. However, scaling Bayesian inference techniques to deep neural networks is challenging due to the high dimensionality of the parameter space. In this paper, we construct low-dimensional subspaces of parameter space, such as the first principal components of the stochastic gradient descent (SGD) trajectory, which contain diverse sets of high performing models. In these subspaces, we are able to apply elliptical slice sampling and variati…
This work develops rigorous theoretical basis for the fact that deep Bayesian neural network (BNN) is an effective tool for high-dimensional variable selection with rigorous uncertainty quantification. We develop new Bayesian non-parametric theorems to show that a properly configured deep BNN (1) learns the variable importance effectively in high dimensions, and its learning rate can sometimes "break" the curse of dimensionality. (2) BNN's uncertainty quantification for variable importance is rigorous, in the sense that its 95% credible intervals for variable importance indeed covers the truth…
Deep Bayesian neural network has aroused a great attention in recent years since it combines the benefits of deep neural network and probability theory. Because of this, the network can make predictions and quantify the uncertainty of the predictions at the same time, which is important in many life-threatening areas. However, most of the recent researches are mainly focusing on making the Bayesian neural network easier to train, and proposing methods to estimate the uncertainty. I notice there are very few works that properly discuss the ways to measure the performance of the Bayesian neural …
In decision-making systems, it is important to have classifiers that have calibrated uncertainties, with an optimisation objective that can be used for automated model selection and training. Gaussian processes (GPs) provide uncertainty estimates and a marginal likelihood objective, but their weak inductive biases lead to inferior accuracy. This has limited their applicability in certain tasks (e.g. image classification). We propose a translation-insensitive convolutional kernel, which relaxes the translation invariance constraint imposed by previous convolutional GPs. We show how we can use t…
We study the problem of obtaining accurate policy gradient estimates using a finite number of samples. Monte-Carlo methods have been the default choice for policy gradient estimation, despite suffering from high variance in the gradient estimates. On the other hand, more sample efficient alternatives like Bayesian quadrature methods have received little attention due to their high computational complexity. In this work, we propose deep Bayesian quadrature policy gradient (DBQPG), a computationally efficient high-dimensional generalization of Bayesian quadrature, for policy gradient estimation.…
University of Oxford(牛津大学);OATML, Department of Computer Science(OATML计算机科学系)
We challenge the longstanding assumption that the mean-field approximation for variational inference in Bayesian neural networks is severely restrictive, and show this is not the case in deep networks. We prove several results indicating that deep mean-field variational weight posteriors can induce similar distributions in function-space to those induced by shallower networks with complex weight posteriors. We validate our theoretical contributions empirically, both through examination of the weight posterior using Hamiltonian Monte Carlo in small models and by comparing diagonal- to structure…
University of Massachusetts Amherst(马萨诸塞大学阿默斯特分校);US Army Research Laboratory(美国陆军研究实验室)
In this paper, we present a general framework for distilling expectations with respect to the Bayesian posterior distribution of a deep neural network classifier, extending prior work on the Bayesian Dark Knowledge framework. The proposed framework takes as input "teacher" and student model architectures and a general posterior expectation of interest. The distillation method performs an online compression of the selected posterior expectation using iteratively generated Monte Carlo samples. We focus on the posterior predictive distribution and expected entropy as distillation targets. We inve…
Universitat Politècnica de València(瓦伦西亚理工大学);Universidad Autónoma de Madrid(马德里自治大学)
Deep Neural Networks (DNNs) have achieved state-of-the-art accuracy performance in many tasks. However, recent works have pointed out that the outputs provided by these models are not well-calibrated, seriously limiting their use in critical decision scenarios. In this work, we propose to use a decoupled Bayesian stage, implemented with a Bayesian Neural Network (BNN), to map the uncalibrated probabilities provided by a DNN to calibrated ones, consistently improving calibration. Our results evidence that incorporating uncertainty provides more reliable probabilistic models, a critical conditio…
We present Ordinary Differential Equation Variational Auto-Encoder (ODE$^2$VAE), a latent second order ODE model for high-dimensional sequential data. Leveraging the advances in deep generative models, ODE$^2$VAE can simultaneously learn the embedding of high dimensional trajectories and infer arbitrarily complex continuous-time latent dynamics. Our model explicitly decomposes the latent space into momentum and position components and solves a second order ODE system, which is in contrast to recurrent neural network (RNN) based time series models and recently proposed black-box ODE techniques.…
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…
Several approximate inference methods have been proposed for deep discrete latent variable models. However, non-parametric methods which have previously been successfully employed for classical sparse coding models have largely been unexplored in the context of deep models. We propose a non-parametric iterative algorithm for learning discrete latent representations in such deep models. Additionally, to learn scale invariant discrete features, we propose local data scaling variables. Lastly, to encourage sparsity in our representations, we propose a Beta-Bernoulli process prior on the latent fa…
University of Cambridge(剑桥大学);University of Bristol(布里斯托大学)
We consider the optimal approximate posterior over the top-layer weights in a Bayesian neural network for regression, and show that it exhibits strong dependencies on the lower-layer weights. We adapt this result to develop a correlated approximate posterior over the weights at all layers in a Bayesian neural network. We extend this approach to deep Gaussian processes, unifying inference in the two model classes. Our approximate posterior uses learned "global" inducing points, which are defined only at the input layer and propagated through the network to obtain inducing inputs at subsequent l…
We develop BatchBALD, a tractable approximation to the mutual information between a batch of points and model parameters, which we use as an acquisition function to select multiple informative points jointly for the task of deep Bayesian active learning. BatchBALD is a greedy linear-time $1 - \frac{1}{e}$-approximate algorithm amenable to dynamic programming and efficient caching. We compare BatchBALD to the commonly used approach for batch data acquisition and find that the current approach acquires similar and redundant points, sometimes performing worse than randomly acquiring data. We fini…
Bayesian neural networks (BNNs) have developed into useful tools for probabilistic modelling due to recent advances in variational inference enabling large scale BNNs. However, BNNs remain brittle and hard to train, especially: (1) when using deep architectures consisting of many hidden layers and (2) in situations with large weight variances. We use signal propagation theory to quantify these challenges and propose self-stabilising priors. This is achieved by a reformulation of the ELBO to allow the prior to influence network signal propagation. Then, we develop a stabilising prior, where the…
Deep Functional Factor Models: Forecasting High-Dimensional Functional Time Series via Bayesian Nonparametric Factorization
London School of Economics(伦敦经济学院);Faculty of Business(商学院);Economics, The University of Hong Kong(经济学,香港大学);Management School, University of Liverpool(利物浦大学管理学院)