Mixtures of Laplace Approximations for Improved Post-Hoc Uncertainty in Deep Learning

Deep neural networks are prone to overconfident predictions on outliers. Bayesian neural networks and deep ensembles have both been shown to mitigate this problem to some extent. In this work, we aim to combine the benefits of the two approaches by proposing to predict with a Gaussian mixture model posterior that consists of a weighted sum of Laplace approximations of independently trained deep neural networks. The method can be used post hoc with any set of pre-trained networks and only requires a small computational and memory overhead compared to regular ensembles. We theoretically validate that our approach mitigates overconfidence "far away" from the training data and empirically compare against state-of-the-art baselines on standard uncertainty quantification benchmarks.

Laplace Redux -- Effortless Bayesian Deep Learning

Bayesian formulations of deep learning have been shown to have compelling theoretical properties and offer practical functional benefits, such as improved predictive uncertainty quantification and model selection. The Laplace approximation (LA) is a classic, and arguably the simplest family of approximations for the intractable posteriors of deep neural networks. Yet, despite its simplicity, the LA is not as popular as alternatives like variational Bayes or deep ensembles. This may be due to assumptions that the LA is expensive due to the involved Hessian computation, that it is difficult to implement, or that it yields inferior results. In this work we show that these are misconceptions: we (i) review the range of variants of the LA including versions with minimal cost overhead; (ii) introduce "laplace", an easy-to-use software library for PyTorch offering user-friendly access to all major flavors of the LA; and (iii) demonstrate through extensive experiments that the LA is competitive with more popular alternatives in terms of performance, while excelling in terms of computational cost. We hope that this work will serve as a catalyst to a wider adoption of the LA in practical deep learning, including in domains where Bayesian approaches are not typically considered at the moment.

Being a Bit Frequentist Improves Bayesian Neural Networks

Despite their compelling theoretical properties, Bayesian neural networks (BNNs) tend to perform worse than frequentist methods in classification-based uncertainty quantification (UQ) tasks such as out-of-distribution (OOD) detection and dataset-shift robustness. In this work, based on empirical findings in prior works, we hypothesize that this issue is due to the avoidance of Bayesian methods in the so-called "OOD training" -- a family of techniques for incorporating OOD data during training process, which has since been an integral part of state-of-the-art frequentist UQ methods. To validate this, we treat OOD data as a first-class citizen in BNN training by exploring four different ways of incorporating OOD data in Bayesian inference. We show in extensive experiments that OOD-trained BNNs are competitive to, if not better than recent frequentist baselines. This work thus provides strong baselines for future work in both Bayesian and frequentist UQ.

Learnable Uncertainty under Laplace Approximations

Laplace approximations are classic, computationally lightweight means for constructing Bayesian neural networks (BNNs). As in other approximate BNNs, one cannot necessarily expect the induced predictive uncertainty to be calibrated. Here we develop a formalism to explicitly "train" the uncertainty in a decoupled way to the prediction itself. To this end we introduce uncertainty units for Laplace-approximated networks: Hidden units with zero weights that can be added to any pre-trained, point-estimated network. Since these units are inactive, they do not affect the predictions. But their presence changes the geometry (in particular the Hessian) of the loss landscape around the point estimate, thereby affecting the network's uncertainty estimates under a Laplace approximation. We show that such units can be trained via an uncertainty-aware objective, making the Laplace approximation competitive with more expensive alternative uncertainty-quantification frameworks.

Fixing Asymptotic Uncertainty of Bayesian Neural Networks with Infinite ReLU Features

Approximate Bayesian methods can mitigate overconfidence in ReLU networks. However, far away from the training data, even Bayesian neural networks (BNNs) can still underestimate uncertainty and thus be overconfident. We suggest to fix this by considering an infinite number of ReLU features over the input domain that are never part of the training process and thus remain at prior values. Perhaps surprisingly, we show that this model leads to a tractable Gaussian process (GP) term that can be added to a pre-trained BNN's posterior at test time with negligible cost overhead. The BNN then yields structured uncertainty in the proximity of training data, while the GP prior calibrates uncertainty far away from them. As a key contribution, we prove that the added uncertainty yields cubic predictive variance growth, and thus the ideal uniform (maximum entropy) confidence in multi-class classification far from the training data.

Fast Predictive Uncertainty for Classification with Bayesian Deep Networks

In Bayesian Deep Learning, distributions over the output of classification neural networks are approximated by first constructing a Gaussian distribution over the weights, then sampling from it to receive a distribution over the categorical output distribution. This is costly. We reconsider old work to construct a Dirichlet approximation of this output distribution, which yields an analytic map between Gaussian distributions in logit space and Dirichlet distributions (the conjugate prior to the categorical) in the output space. We argue that the resulting Dirichlet distribution has theoretical and practical advantages, in particular more efficient computation of the uncertainty estimate, scaling to large datasets and networks like ImageNet and DenseNet. We demonstrate the use of this Dirichlet approximation by using it to construct a lightweight uncertainty-aware output ranking for the ImageNet setup.

Being Bayesian, Even Just a Bit, Fixes Overconfidence in ReLU Networks

The point estimates of ReLU classification networks---arguably the most widely used neural network architecture---have been shown to yield arbitrarily high confidence far away from the training data. This architecture, in conjunction with a maximum a posteriori estimation scheme, is thus not calibrated nor robust. Approximate Bayesian inference has been empirically demonstrated to improve predictive uncertainty in neural networks, although the theoretical analysis of such Bayesian approximations is limited. We theoretically analyze approximate Gaussian posterior distributions on the weights of ReLU networks and show that they fix the overconfidence problem. Furthermore, we show that even a simplistic, thus cheap, Bayesian approximation, also fixes these issues. This indicates that a sufficient condition for a calibrated uncertainty on a ReLU network is ``to be a bit Bayesian''. These theoretical results validate the usage of last-layer Bayesian approximation and motivate a range of a fidelity-cost trade-off. We further validate these findings empirically via various standard experiments using common deep ReLU networks and Laplace approximations.

Predictive Uncertainty Quantification with Compound Density Networks

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 the probability of each component) represented by NNs, and by considering uncountably many mixture components. The resulting class of models can be seen as the continuous counterpart to mixture density networks and is therefore referred to as compound density networks (CDNs). We employ both maximum likelihood and variational Bayesian inference to train CDNs, and empirically show that they yield better uncertainty estimates on out-of-distribution data and are more robust to adversarial examples than the previous approaches.

Improving Response Selection in Multi-Turn Dialogue Systems by Incorporating Domain Knowledge

Building systems that can communicate with humans is a core problem in Artificial Intelligence. This work proposes a novel neural network architecture for response selection in an end-to-end multi-turn conversational dialogue setting. The architecture applies context level attention and incorporates additional external knowledge provided by descriptions of domain-specific words. It uses a bi-directional Gated Recurrent Unit (GRU) for encoding context and responses and learns to attend over the context words given the latent response representation and vice versa.In addition, it incorporates external domain specific information using another GRU for encoding the domain keyword descriptions. This allows better representation of domain-specific keywords in responses and hence improves the overall performance. Experimental results show that our model outperforms all other state-of-the-art methods for response selection in multi-turn conversations.

Incorporating Literals into Knowledge Graph Embeddings

Knowledge graphs, on top of entities and their relationships, contain other important elements: literals. Literals encode interesting properties (e.g. the height) of entities that are not captured by links between entities alone. Most of the existing work on embedding (or latent feature) based knowledge graph analysis focuses mainly on the relations between entities. In this work, we study the effect of incorporating literal information into existing link prediction methods. Our approach, which we name LiteralE, is an extension that can be plugged into existing latent feature methods. LiteralE merges entity embeddings with their literal information using a learnable, parametrized function, such as a simple linear or nonlinear transformation, or a multilayer neural network. We extend several popular embedding models based on LiteralE and evaluate their performance on the task of link prediction. Despite its simplicity, LiteralE proves to be an effective way to incorporate literal information into existing embedding based methods, improving their performance on different standard datasets, which we augmented with their literals and provide as testbed for further research.