We present a probabilistic deep learning methodology that enables the construction of predictive data-driven surrogates for stochastic systems. Leveraging recent advances in variational inference with implicit distributions, we put forth a statistical inference framework that enables the end-to-end training of surrogate models on paired input-output observations that may be stochastic in nature, originate from different information sources of variable fidelity, or be corrupted by complex noise processes. The resulting surrogates can accommodate high-dimensional inputs and outputs and are able to return predictions with quantified uncertainty. The effectiveness our approach is demonstrated through a series of canonical studies, including the regression of noisy data, multi-fidelity modeling of stochastic processes, and uncertainty propagation in high-dimensional dynamical systems.
The Laplace approximation has been one of the workhorses of Bayesian inference. It often delivers good approximations in practice despite the fact that it does not strictly take into account where the volume of posterior density lies. Variational approaches avoid this issue by explicitly minimising the Kullback-Leibler divergence DKL between a postulated posterior and the true (unnormalised) logarithmic posterior. However, they rely on a closed form DKL in order to update the variational parameters. To address this, stochastic versions of variational inference have been devised that approximate the intractable DKL with a Monte Carlo average. This approximation allows calculating gradients with respect to the variational parameters. However, variational methods often postulate a factorised Gaussian approximating posterior. In doing so, they sacrifice a-posteriori correlations. In this work, we propose a method that combines the Laplace approximation with the variational approach. The advantages are that we maintain: applicability on non-conjugate models, posterior correlations and a reduced number of free variational parameters. Numerical experiments demonstrate improvement over the Laplace approximation and variational inference with factorised Gaussian posteriors.
Artificial Neural Networks are connectionist systems that perform a given task by learning on examples without having prior knowledge about the task. This is done by finding an optimal point estimate for the weights in every node. Generally, the network using point estimates as weights perform well with large datasets, but they fail to express uncertainty in regions with little or no data, leading to overconfident decisions. In this paper, Bayesian Convolutional Neural Network (BayesCNN) using Variational Inference is proposed, that introduces probability distribution over the weights. Furthermore, the proposed BayesCNN architecture is applied to tasks like Image Classification, Image Super-Resolution and Generative Adversarial Networks. The results are compared to point-estimates based architectures on MNIST, CIFAR-10 and CIFAR-100 datasets for Image CLassification task, on BSD300 dataset for Image Super Resolution task and on CIFAR10 dataset again for Generative Adversarial Network task. BayesCNN is based on Bayes by Backprop which derives a variational approximation to the true posterior. We, therefore, introduce the idea of applying two convolutional operations, one for the mean and one for the variance. Our proposed method not only achieves performances equivalent to frequentist inference in identical architectures but also incorporate a measurement for uncertainties and regularisation. It further eliminates the use of dropout in the model. Moreover, we predict how certain the model prediction is based on the epistemic and aleatoric uncertainties and empirically show how the uncertainty can decrease, allowing the decisions made by the network to become more deterministic as the training accuracy increases. Finally, we propose ways to prune the Bayesian architecture and to make it more computational and time effective.
We consider the problem of detecting out-of-distribution (OOD) samples in deep reinforcement learning. In a value based reinforcement learning setting, we propose to use uncertainty estimation techniques directly on the agent's value estimating neural network to detect OOD samples. The focus of our work lies in analyzing the suitability of approximate Bayesian inference methods and related ensembling techniques that generate uncertainty estimates. Although prior work has shown that dropout-based variational inference techniques and bootstrap-based approaches can be used to model epistemic uncertainty, the suitability for detecting OOD samples in deep reinforcement learning remains an open question. Our results show that uncertainty estimation can be used to differentiate in- from out-of-distribution samples. Over the complete training process of the reinforcement learning agents, bootstrap-based approaches tend to produce more reliable epistemic uncertainty estimates, when compared to dropout-based approaches.
This paper introduces a method to approximate Gaussian process regression by representing the problem as a stochastic differential equation and using variational inference to approximate solutions. The approximations are compared with full GP regression and generated paths are demonstrated to be indistinguishable from GP samples. We show that the approach extends easily to non-linear dynamics and discuss extensions to which the approach can be easily applied.
Crowdsourcing has become widely used in supervised scenarios where training sets are scarce and difficult to obtain. Most crowdsourcing models in the literature assume labelers can provide answers to full questions. In classification contexts, full questions require a labeler to discern among all possible classes. Unfortunately, discernment is not always easy in realistic scenarios. Labelers may not be experts in differentiating all classes. In this work, we provide a full probabilistic model for a shorter type of queries. Our shorter queries only require "yes" or "no" responses. Our model estimates a joint posterior distribution of matrices related to labelers' confusions and the posterior probability of the class of every object. We developed an approximate inference approach, using Monte Carlo Sampling and Black Box Variational Inference, which provides the derivation of the necessary gradients. We built two realistic crowdsourcing scenarios to test our model. The first scenario queries for irregular astronomical time-series. The second scenario relies on the image classification of animals. We achieved results that are comparable with those of full query crowdsourcing. Furthermore, we show that modeling labelers' failures plays an important role in estimating true classes. Finally, we provide the community with two real datasets obtained from our crowdsourcing experiments. All our code is publicly available.
This paper proposes a variational self-attention model (VSAM) that employs variational inference to derive self-attention. We model the self-attention vector as random variables by imposing a probabilistic distribution. The self-attention mechanism summarizes source information as an attention vector by weighted sum, where the weights are a learned probabilistic distribution. Compared with conventional deterministic counterpart, the stochastic units incorporated by VSAM allow multi-modal attention distributions. Furthermore, by marginalizing over the latent variables, VSAM is more robust against overfitting. Experiments on the stance detection task demonstrate the superiority of our method.
Generalized additive models (GAMs) are a widely used class of models of interest to statisticians as they provide a flexible way to design interpretable models of data beyond linear models. We here propose a scalable and well-calibrated Bayesian treatment of GAMs using Gaussian processes (GPs) and leveraging recent advances in variational inference. We use sparse GPs to represent each component and exploit the additive structure of the model to efficiently represent a Gaussian a posteriori coupling between the components.
VAE requires the standard Gaussian distribution as a prior in the latent space. Since all codes tend to follow the same prior, it often suffers the so-called "posterior collapse". To avoid this, this paper introduces the class specific distribution for the latent code. But different from CVAE, we present a method for disentangling the latent space into the label relevant and irrelevant dimensions, $\bm{\mathrm{z}}_s$ and $\bm{\mathrm{z}}_u$, for a single input. We apply two separated encoders to map the input into $\bm{\mathrm{z}}_s$ and $\bm{\mathrm{z}}_u$ respectively, and then give the concatenated code to the decoder to reconstruct the input. The label irrelevant code $\bm{\mathrm{z}}_u$ represent the common characteristics of all inputs, hence they are constrained by the standard Gaussian, and their encoder is trained in amortized variational inference way, like VAE. While $\bm{\mathrm{z}}_s$ is assumed to follow the Gaussian mixture distribution in which each component corresponds to a particular class. The parameters for the Gaussian components in $\bm{\mathrm{z}}_s$ encoder are optimized by the label supervision in a global stochastic way. In theory, we show that our method is actually equivalent to adding a KL divergence term on the joint distribution of $\bm{\mathrm{z}}_s$ and the class label $c$, and it can directly increase the mutual information between $\bm{\mathrm{z}}_s$ and the label $c$. Our model can also be extended to GAN by adding a discriminator in the pixel domain so that it produces high quality and diverse images.
We leverage automatic differentiation (AD) and probabilistic programming to develop an end-to-end optimization algorithm for batch triangulation of a large number of unknown objects. Given noisy detections extracted from noisily geo-located street level imagery without depth information, we jointly estimate the number and location of objects of different types, together with parameters for sensor noise characteristics and prior distribution of objects conditioned on side information. The entire algorithm is framed as nested stochastic variational inference. An inner loop solves a soft data association problem via loopy belief propagation; a middle loop performs soft EM clustering using a regularized Newton solver (leveraging an AD framework); an outer loop backpropagates through the inner loops to train global parameters. We place priors over sensor parameters for different traffic object types, and demonstrate improvements with richer priors incorporating knowledge of the environment. We test our algorithm on detections of road signs observed by cars with mounted cameras, though in practice this technique can be used for any geo-tagged images. The detections were extracted by neural image detectors and classifiers, and we independently triangulate each type of sign (e.g. stop, traffic light). We find that our model is more robust to DNN misclassifications than current methods, generalizes across sign types, and can use geometric information to increase precision. Our algorithm outperforms our current production baseline based on k-means clustering. We show that variational inference training allows generalization by learning sign-specific parameters.
We assume that a high-dimensional datum, like an image, is a compositional expression of a set of properties, with a complicated non-linear relationship between the datum and its properties. This paper proposes a factorial mixture prior for capturing latent properties, thereby adding structured compositionality to deep generative models. The prior treats a latent vector as belonging to Cartesian product of subspaces, each of which is quantized separately with a Gaussian mixture model. Some mixture components can be set to represent properties as observed random variables whenever labeled properties are present. Through a combination of stochastic variational inference and gradient descent, a method for learning how to infer discrete properties in an unsupervised or semi-supervised way is outlined and empirically evaluated.
We propose to learn a low-dimensional probabilistic deformation model from data which can be used for registration and the analysis of deformations. The latent variable model maps similar deformations close to each other in an encoding space. It enables to compare deformations, generate normal or pathological deformations for any new image or to transport deformations from one image pair to any other image. Our unsupervised method is based on variational inference. In particular, we use a conditional variational autoencoder (CVAE) network and constrain transformations to be symmetric and diffeomorphic by applying a differentiable exponentiation layer with a symmetric loss function. We also present a formulation that includes spatial regularization such as diffusion-based filters. Additionally, our framework provides multi-scale velocity field estimations. We evaluated our method on 3-D intra-subject registration using 334 cardiac cine-MRIs. On this dataset, our method showed state-of-the-art performance with a mean DICE score of 81.2% and a mean Hausdorff distance of 7.3mm using 32 latent dimensions compared to three state-of-the-art methods while also demonstrating more regular deformation fields. The average time per registration was 0.32s. Besides, we visualized the learned latent space and show that the encoded deformations can be used to transport deformations and to cluster diseases with a classification accuracy of 83% after applying a linear projection.
There has been much recent, exciting work on combining the complementary strengths of latent variable models and deep learning. Latent variable modeling makes it easy to explicitly specify model constraints through conditional independence properties, while deep learning makes it possible to parameterize these conditional likelihoods with powerful function approximators. While these "deep latent variable" models provide a rich, flexible framework for modeling many real-world phenomena, difficulties exist: deep parameterizations of conditional likelihoods usually make posterior inference intractable, and latent variable objectives often complicate backpropagation by introducing points of non-differentiability. This tutorial explores these issues in depth through the lens of variational inference.
We focus on variational inference in dynamical systems where the discrete time transition function (or evolution rule) is modelled by a Gaussian process. The dominant approach so far has been to use a factorised posterior distribution, decoupling the transition function from the system states. This is not exact in general and can lead to an overconfident posterior over the transition function as well as an overestimation of the intrinsic stochasticity of the system (process noise). We propose a new method that addresses these issues and incurs no additional computational costs.
Traditional model-based RL relies on hand-specified or learned models of transition dynamics of the environment. These methods are sample efficient and facilitate learning in the real world but fail to generalize to subtle variations in the underlying dynamics, e.g., due to differences in mass, friction, or actuators across robotic agents or across time. We propose using variational inference to learn an explicit latent representation of unknown environment properties that accelerates learning and facilitates generalization on novel environments at test time. We use Online Bayesian Inference of these learned latents to rapidly adapt online to changes in environments without retaining large replay buffers of recent data. Combined with a neural network ensemble that models dynamics and captures uncertainty over dynamics, our approach demonstrates positive transfer during training and online adaptation on the continuous control task HalfCheetah.
Ensemble learning is a mainstay in modern data science practice. Conventional ensemble algorithms assigns to base models a set of deterministic, constant model weights that (1) do not fully account for variations in base model accuracy across subgroups, nor (2) provide uncertainty estimates for the ensemble prediction, which could result in mis-calibrated (i.e. precise but biased) predictions that could in turn negatively impact the algorithm performance in real-word applications. In this work, we present an adaptive, probabilistic approach to ensemble learning using dependent tail-free process as ensemble weight prior. Given input feature $\mathbf{x}$, our method optimally combines base models based on their predictive accuracy in the feature space $\mathbf{x} \in \mathcal{X}$, and provides interpretable uncertainty estimates both in model selection and in ensemble prediction. To encourage scalable and calibrated inference, we derive a structured variational inference algorithm that jointly minimize KL objective and the model's calibration score (i.e. Continuous Ranked Probability Score (CRPS)). We illustrate the utility of our method on both a synthetic nonlinear function regression task, and on the real-world application of spatio-temporal integration of particle pollution prediction models in New England.
Spiking Neural Networks (SNNs) are distributed trainable systems whose computing elements, or neurons, are characterized by internal analog dynamics and by digital and sparse synaptic communications. The sparsity of the synaptic spiking inputs and the corresponding event-driven nature of neural processing can be leveraged by hardware implementations that have demonstrated significant energy reductions as compared to conventional Artificial Neural Networks (ANNs). Most existing training algorithms for SNNs have been designed either for biological plausibility or through conversion from pre-trained ANNs via rate encoding. This paper aims at providing an introduction to SNNs by focusing on a probabilistic signal processing methodology that enables the direct derivation of learning rules leveraging the unique time encoding capabilities of SNNs. To this end, the paper adopts discrete-time probabilistic models for networked spiking neurons, and it derives supervised and unsupervised learning rules from first principles by using variational inference. Examples and open research problems are also provided.
We examine an analytic variational inference scheme for the Gaussian Process State Space Model (GPSSM) - a probabilistic model for system identification and time-series modelling. Our approach performs variational inference over both the system states and the transition function. We exploit Markov structure in the true posterior, as well as an inducing point approximation to achieve linear time complexity in the length of the time series. Contrary to previous approaches, no Monte Carlo sampling is required: inference is cast as a deterministic optimisation problem. In a number of experiments, we demonstrate the ability to model non-linear dynamics in the presence of both process and observation noise as well as to impute missing information (e.g. velocities from raw positions through time), to de-noise, and to estimate the underlying dimensionality of the system. Finally, we also introduce a closed-form method for multi-step prediction, and a novel criterion for assessing the quality of our approximate posterior.
We consider the application of deep generative models in propagating uncertainty through complex physical systems. Specifically, we put forth an implicit variational inference formulation that constrains the generative model output to satisfy given physical laws expressed by partial differential equations. Such physics-informed constraints provide a regularization mechanism for effectively training deep probabilistic models for modeling physical systems in which the cost of data acquisition is high and training data-sets are typically small. This provides a scalable framework for characterizing uncertainty in the outputs of physical systems due to randomness in their inputs or noise in their observations. We demonstrate the effectiveness of our approach through a canonical example in transport dynamics.
In this paper, we describe a Bayesian deep neural network (DNN) for predicting FreeSurfer segmentations of structural MRI volumes, in minutes rather than hours. The network was trained and evaluated on a large dataset (n = 11,480), obtained by combining data from more than a hundred different sites, and also evaluated on another completely held-out dataset (n = 418). The network was trained using a novel spike-and-slab dropout-based variational inference approach. We show that, on these datasets, the proposed Bayesian DNN outperforms previously proposed methods, in terms of the similarity between the segmentation predictions and the FreeSurfer labels, and the usefulness of the estimate uncertainty of these predictions. In particular, we demonstrated that the prediction uncertainty of this network at each voxel is a good indicator of whether the network has made an error and that the uncertainty across the whole brain can predict the manual quality control ratings of a scan. The proposed Bayesian DNN method should be applicable to any new network architecture for addressing the segmentation problem.