For stochastic models with intractable likelihood functions, approximate Bayesian computation offers a way of approximating the true posterior through repeated comparisons of observations with simulated model outputs in terms of a small set of summary statistics. These statistics need to retain the information that is relevant for constraining the parameters but cancel out the noise. They can thus be seen as thermodynamic state variables, for general stochastic models. For many scientific applications, we need strictly more summary statistics than model parameters to reach a satisfactory approximation of the posterior. Therefore, we propose to use the inner dimension of deep neural network based Autoencoders as summary statistics. To create an incentive for the encoder to encode all the parameter-related information but not the noise, we give the decoder access to explicit or implicit information on the noise that has been used to generate the training data. We validate the approach empirically on two types of stochastic models.
EURECOM（欧洲通信研究院）；University of California, Irvine（加州大学欧文分校）
Autoencoders and their variants are among the most widely used models in representation learning and generative modeling. However, autoencoder-based models usually assume that the learned representations are i.i.d. and fail to capture the correlations between the data samples. To address this issue, we propose a novel Sparse Gaussian Process Bayesian Autoencoder (SGPBAE) model in which we impose fully Bayesian sparse Gaussian Process priors on the latent space of a Bayesian Autoencoder. We perform posterior estimation for this model via stochastic gradient Hamiltonian Monte Carlo. We evaluate …
Approximate Bayesian Computation (ABC) methods are used to approximate posterior distributions in models with unknown or computationally intractable likelihoods. Both the accuracy and computational efficiency of ABC depend on the choice of summary statistic, but outside of special cases where the optimal summary statistics are known, it is unclear which guiding principles can be used to construct effective summary statistics. In this paper we explore the possibility of automating the process of constructing summary statistics by training deep neural networks to predict the parameters from arti…
Recent progress in autoencoder-based sparse identification of nonlinear dynamics (SINDy) under $\ell_1$ constraints allows joint discoveries of governing equations and latent coordinate systems from spatio-temporal data, including simulated video frames. However, it is challenging for $\ell_1$-based sparse inference to perform correct identification for real data due to the noisy measurements and often limited sample sizes. To address the data-driven discovery of physics in the low-data and high-noise regimes, we propose Bayesian SINDy autoencoders, which incorporate a hierarchical Bayesian sp…
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…
Selecting a subset of variables for linear models remains an active area of research. This paper reviews many of the recent contributions to the Bayesian model selection and shrinkage prior literature. A posterior variable selection summary is proposed, which distills a full posterior distribution over regression coefficients into a sequence of sparse linear predictors.
After an autoencoder (AE) has learnt to reconstruct one dataset, it might be expected that the likelihood on an out-of-distribution (OOD) input would be low. This has been studied as an approach to detect OOD inputs. Recent work showed this intuitive approach can fail for the dataset pairs FashionMNIST vs MNIST. This paper suggests this is due to the use of Bernoulli likelihood and analyses why this is the case, proposing two fixes: 1) Compute the uncertainty of likelihood estimate by using a Bayesian version of the AE. 2) Use alternative distributions to model the likelihood.
Bayesian neural networks (BNNs) can account for both aleatoric and epistemic uncertainty. However, in BNNs the priors are often specified over the weights which rarely reflects true prior knowledge in large and complex neural network architectures. We present a simple approach to incorporate prior knowledge in BNNs based on external summary information about the predicted classification probabilities for a given dataset. The available summary information is incorporated as augmented data and modeled with a Dirichlet process, and we derive the corresponding \emph{Summary Evidence Lower BOund}. …
EURECOM（欧洲通信学院）；CSIRO’s Data61（澳大利亚联邦科学与工业研究组织Data61）；The University of Sydney（悉尼大学）
We develop a novel method for carrying out model selection for Bayesian autoencoders (BAEs) by means of prior hyper-parameter optimization. Inspired by the common practice of type-II maximum likelihood optimization and its equivalence to Kullback-Leibler divergence minimization, we propose to optimize the distributional sliced-Wasserstein distance (DSWD) between the output of the autoencoder and the empirical data distribution. The advantages of this formulation are that we can estimate the DSWD based on samples and handle high-dimensional problems. We carry out posterior estimation of the BAE…
This paper aims to improve the explainability of Autoencoder's (AE) predictions by proposing two explanation methods based on the mean and epistemic uncertainty of log-likelihood estimate, which naturally arise from the probabilistic formulation of the AE called Bayesian Autoencoders (BAE). To quantitatively evaluate the performance of explanation methods, we test them in sensor network applications, and propose three metrics based on covariate shift of sensors : (1) G-mean of Spearman drift coefficients, (2) G-mean of sensitivity-specificity of explanation ranking and (3) sensor explanation q…
University of Cambridge（剑桥大学）；Alan Turing Institute（艾伦·图灵研究所）；Microsoft Research（微软研究院）
Despite their successes, deep neural networks may make unreliable predictions when faced with test data drawn from a distribution different to that of the training data, constituting a major problem for AI safety. While this has recently motivated the development of methods to detect such out-of-distribution (OoD) inputs, a robust solution is still lacking. We propose a new probabilistic, unsupervised approach to this problem based on a Bayesian variational autoencoder model, which estimates a full posterior distribution over the decoder parameters using stochastic gradient Markov chain Monte …
In recent years Variation Autoencoders have become one of the most popular unsupervised learning of complicated distributions.Variational Autoencoder (VAE) provides more efficient reconstructive performance over a traditional autoencoder. Variational auto enocders make better approximaiton than MCMC. The VAE defines a generative process in terms of ancestral sampling through a cascade of hidden stochastic layers. They are a directed graphic models. Variational autoencoder is trained to maximise the variational lower bound. Here we are trying maximise the likelihood and also at the same time we…
Simulation-based Bayesian inference with ameliorative learned summary statistics -- Part I
Department of Electrical & Computer Engineering, College of Engineering, Physics, and Computing, The Catholic University of America（电气与计算机工程系，工程、物理与计算学院，天主教美国大学）
The problem of detecting the Out-of-Distribution (OoD) inputs is of paramount importance for Deep Neural Networks. It has been previously shown that even Deep Generative Models that allow estimating the density of the inputs may not be reliable and often tend to make over-confident predictions for OoDs, assigning to them a higher density than to the in-distribution data. This over-confidence in a single model can be potentially mitigated with Bayesian inference over the model parameters that take into account epistemic uncertainty. This paper investigates three approaches to Bayesian inference…
University College London（伦敦大学学院）；University of Oxford（牛津大学）；University of Amsterdam（阿姆斯特丹大学）
Complicated generative models often result in a situation where computing the likelihood of observed data is intractable, while simulating from the conditional density given a parameter value is relatively easy. Approximate Bayesian Computation (ABC) is a paradigm that enables simulation-based posterior inference in such cases by measuring the similarity between simulated and observed data in terms of a chosen set of summary statistics. However, there is no general rule to construct sufficient summary statistics for complex models. Insufficient summary statistics will "leak" information, which…
The problem of estimating event truths from conflicting agent opinions in a social network is investigated. An autoencoder learns the complex relationships between event truths, agent reliabilities and agent observations. A Bayesian network model is proposed to guide the learning process by modeling the relationship of the autoencoder's outputs with different variables. At the same time, it also models the social relationships between agents in the network. The proposed approach is unsupervised and is applicable when ground truth labels of events are unavailable. A variational inference method…
Performing exact posterior inference in complex generative models is often difficult or impossible due to an expensive to evaluate or intractable likelihood function. Approximate Bayesian computation (ABC) is an inference framework that constructs an approximation to the true likelihood based on the similarity between the observed and simulated data as measured by a predefined set of summary statistics. Although the choice of appropriate problem-specific summary statistics crucially influences the quality of the likelihood approximation and hence also the quality of the posterior sample in ABC…
New York University（纽约大学）；BigHat Biosciences（BigHat生物科学公司）
Bayesian optimization (BayesOpt) is a gold standard for query-efficient continuous optimization. However, its adoption for drug design has been hindered by the discrete, high-dimensional nature of the decision variables. We develop a new approach (LaMBO) which jointly trains a denoising autoencoder with a discriminative multi-task Gaussian process head, allowing gradient-based optimization of multi-objective acquisition functions in the latent space of the autoencoder. These acquisition functions allow LaMBO to balance the explore-exploit tradeoff over multiple design rounds, and to balance ob…
UT-Battelle, LLC（UT-巴特尔有限责任公司）；U.S. Department of Energy（美国能源部）
Unsupervised and semi-supervised ML methods such as variational autoencoders (VAE) have become widely adopted across multiple areas of physics, chemistry, and materials sciences due to their capability in disentangling representations and ability to find latent manifolds for classification and regression of complex experimental data. Like other ML problems, VAEs require hyperparameter tuning, e.g., balancing the Kullback Leibler (KL) and reconstruction terms. However, the training process and resulting manifold topology and connectivity depend not only on hyperparameters, but also their evolut…
A Bayesian Non-parametric Approach to Generative Models: Integrating Variational Autoencoder and Generative Adversarial Networks using Wasserstein and Maximum Mean Discrepancy
Department of Statistics and Actuarial Science University of Hong Kong（统计与精算科学系香港大学）
Massachusetts Institute of Technology（麻省理工学院）；Woods Hole Oceanographic Institution（伍兹霍尔海洋研究所）
The gap between our ability to collect interesting data and our ability to analyze these data is growing at an unprecedented rate. Recent algorithmic attempts to fill this gap have employed unsupervised tools to discover structure in data. Some of the most successful approaches have used probabilistic models to uncover latent thematic structure in discrete data. Despite the success of these models on textual data, they have not generalized as well to image data, in part because of the spatial and temporal structure that may exist in an image stream. We introduce a novel unsupervised machine le…
KTH Royal Institute of Technology（瑞典皇家理工学院）；Research Institutes of Sweden（瑞典研究机构）
Autoencoders and their variations provide unsupervised models for learning low-dimensional representations for downstream tasks. Without proper regularization, autoencoder models are susceptible to the overfitting problem and the so-called posterior collapse phenomenon. In this paper, we introduce a quantization-based regularizer in the bottleneck stage of autoencoder models to learn meaningful latent representations. We combine both perspectives of Vector Quantized-Variational AutoEncoders (VQ-VAE) and classical denoising regularization methods of neural networks. We interpret quantizers as r…
It is often of interest to combine available estimates of a similar quantity from multiple data sources. When the corresponding variances of each estimate are also available, a model should take into account the uncertainty of the estimates themselves as well as the uncertainty in the estimation of variances. In addition, if there exists a strong association between estimates and their variances, the correlation between these two quantities should also be considered. In this paper, we propose a bivariate hierarchical Bayesian model that jointly models the estimates and their estimated variance…
Graph structured data are abundant in the real world. Among different graph types, directed acyclic graphs (DAGs) are of particular interest to machine learning researchers, as many machine learning models are realized as computations on DAGs, including neural networks and Bayesian networks. In this paper, we study deep generative models for DAGs, and propose a novel DAG variational autoencoder (D-VAE). To encode DAGs into the latent space, we leverage graph neural networks. We propose an asynchronous message passing scheme that allows encoding the computations on DAGs, rather than using exist…
The choice of the summary statistics used in Bayesian inference and in particular in ABC algorithms has bearings on the validation of the resulting inference. Those statistics are nonetheless customarily used in ABC algorithms without consistency checks. We derive necessary and sufficient conditions on summary statistics for the corresponding Bayes factor to be convergent, namely to asymptotically select the true model. Those conditions, which amount to the expectations of the summary statistics to asymptotically differ under both models, are quite natural and can be exploited in ABC settings …
Bayesian likelihood-free methods implement Bayesian inference using simulation of data from the model to substitute for intractable likelihood evaluations. Most likelihood-free inference methods replace the full data set with a summary statistic before performing Bayesian inference, and the choice of this statistic is often difficult. The summary statistic should be low-dimensional for computational reasons, while retaining as much information as possible about the parameter. Using a recent idea from the interpretable machine learning literature, we develop some regression-based diagnostic met…
Oden Institute for Computational Engineering and Sciences（奥登计算工程与科学研究所）；The University of Texas at Austin（德克萨斯大学奥斯汀分校）
In recent years, the field of machine learning has made phenomenal progress in the pursuit of simulating real-world data generation processes. One notable example of such success is the variational autoencoder (VAE). In this work, with a small shift in perspective, we leverage and adapt VAEs for a different purpose: uncertainty quantification in scientific inverse problems. We introduce UQ-VAE: a flexible, adaptive, hybrid data/model-informed framework for training neural networks capable of rapid modelling of the posterior distribution representing the unknown parameter of interest. Specifica…
Automatic Chemical Design is a framework for generating novel molecules with optimized properties. The original scheme, featuring Bayesian optimization over the latent space of a variational autoencoder, suffers from the pathology that it tends to produce invalid molecular structures. First, we demonstrate empirically that this pathology arises when the Bayesian optimization scheme queries latent points far away from the data on which the variational autoencoder has been trained. Secondly, by reformulating the search procedure as a constrained Bayesian optimization problem, we show that the ef…
Likelihood-free methods are an established approach for performing approximate Bayesian inference for models with intractable likelihood functions. However, they can be computationally demanding. Bayesian synthetic likelihood (BSL) is a popular such method that approximates the likelihood function of the summary statistic with a known, tractable distribution -- typically Gaussian -- and then performs statistical inference using standard likelihood-based techniques. However, as the number of summary statistics grows, the number of model simulations required to accurately estimate the covariance…
Matrix factorization (MF) has been widely applied to collaborative filtering in recommendation systems. Its Bayesian variants can derive posterior distributions of user and item embeddings, and are more robust to sparse ratings. However, the Bayesian methods are restricted by their update rules for the posterior parameters due to the conjugacy of the priors and the likelihood. Variational autoencoders (VAE) can address this issue by capturing complex mappings between the posterior parameters and the data. However, current research on VAEs for collaborative filtering only considers the mappings…
Gradient-Based Approximate Bayesian Inference with Entropy-Optimized Summary Statistics for Compartmental Models
School of Mathematics and Statistics, University of St Andrews（圣安德鲁斯大学数学与统计学院）；Centre for Research into Ecological and Environmental Modelling, University of St Andrews（圣安德鲁斯大学生态与环境建模研究中心）
Uppsala University（乌普萨拉大学）；University of California-Santa Barbara（加州大学圣塔芭芭拉分校）；Umeå University（于默奥大学）
State-of-the-art neural network-based methods for learning summary statistics have delivered promising results for simulation-based likelihood-free parameter inference. Existing approaches require density estimation as a post-processing step building upon deterministic neural networks, and do not take network prediction uncertainty into account. This work proposes a robust integrated approach that learns summary statistics using Bayesian neural networks, and directly estimates the posterior density using categorical distributions. An adaptive sampling scheme selects simulation locations to eff…
We extend Stochastic Gradient Variational Bayes to perform posterior inference for the weights of Stick-Breaking processes. This development allows us to define a Stick-Breaking Variational Autoencoder (SB-VAE), a Bayesian nonparametric version of the variational autoencoder that has a latent representation with stochastic dimensionality. We experimentally demonstrate that the SB-VAE, and a semi-supervised variant, learn highly discriminative latent representations that often outperform the Gaussian VAE's.
Approximate Bayesian Computation (ABC) enables statistical inference in simulator-based models whose likelihoods are difficult to calculate but easy to simulate from. ABC constructs a kernel-type approximation to the posterior distribution through an accept/reject mechanism which compares summary statistics of real and simulated data. To obviate the need for summary statistics, we directly compare empirical distributions with a Kullback-Leibler (KL) divergence estimator obtained via contrastive learning. In particular, we blend flexible machine learning classifiers within ABC to automate fake/…
Approximate Bayesian Computation is a family of likelihood-free inference techniques that are well-suited to models defined in terms of a stochastic generating mechanism. In a nutshell, Approximate Bayesian Computation proceeds by computing summary statistics s_obs from the data and simulating summary statistics for different values of the parameter theta. The posterior distribution is then approximated by an estimator of the conditional density g(theta|s_obs). In this paper, we derive the asymptotic bias and variance of the standard estimators of the posterior distribution which are based on …
Approximate Bayesian computation (ABC) is a simulation-based likelihood-free method applicable to both model selection and parameter estimation. ABC parameter estimation requires the ability to forward simulate datasets from a candidate model, but because the sizes of the observed and simulated datasets usually need to match, this can be computationally expensive. Additionally, since ABC inference is based on comparisons of summary statistics computed on the observed and simulated data, using computationally expensive summary statistics can lead to further losses in efficiency. ABC has recentl…
RETINA-AI Health, Inc.（RETINA-AI健康公司）；MD Anderson Cancer Center（MD安德森癌症中心）
In Bayesian machine learning, the posterior distribution is typically computationally intractable, hence variational inference is often required. In this approach, an evidence lower bound on the log likelihood of data is maximized during training. Variational Autoencoders (VAE) are one important example where variational inference is utilized. In this tutorial, we derive the variational lower bound loss function of the standard variational autoencoder. We do so in the instance of a gaussian latent prior and gaussian approximate posterior, under which assumptions the Kullback-Leibler term in th…
The evolution and release of fission gas impacts the performance of UO2 nuclear fuel. We have created a Bayesian framework to calibrate a novel model for fission gas transport that predicts diffusion rates of uranium and xenon in UO2 under both thermal equilibrium and irradiation conditions. Data sets are taken from historical diffusion, gas release, and thermodynamic experiments. These data sets consist invariably of summary statistics, including a measurement value with an associated uncertainty. Our calibration strategy uses synthetic data sets in order to estimate the parameters in the mod…
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 synthetic likelihood (BSL) is now an established method for conducting approximate Bayesian inference in models where, due to the intractability of the likelihood function, exact Bayesian approaches are either infeasible or computationally too demanding. Implicit in the application of BSL is the assumption that the data generating process (DGP) can produce simulated summary statistics that capture the behaviour of the observed summary statistics. We demonstrate that if this compatibility between the actual and assumed DGP is not satisfied, i.e., if the model is misspecified, BSL can y…
Recent developments in data science and big data research have produced an abundance of large data sets that are too big to be analyzed in their entirety, due to limits on either computer memory or storage capacity. Here, we introduce our R package 'BayesSummaryStatLM' for Bayesian linear regression models with Markov chain Monte Carlo implementation that overcomes these limitations. Our Bayesian models use only summary statistics of data as input; these summary statistics can be calculated from subsets of big data and combined over subsets. Thus, complete data sets do not need to be read into…
Bayesian synthetic likelihood (BSL) is a popular method for performing approximate Bayesian inference when the likelihood function is intractable. In synthetic likelihood methods, the likelihood function is approximated parametrically via model simulations, and then standard likelihood-based techniques are used to perform inference. The Gaussian synthetic likelihood estimator has become ubiquitous in BSL literature, primarily for its simplicity and ease of implementation. However, it is often too restrictive and may lead to poor posterior approximations. Recently, a more flexible semi-parametr…
Imperial College London（帝国理工学院）；University of Copenhagen（哥本哈根大学）；University of Oxford（牛津大学）
Stochastic processes provide a mathematically elegant way model complex data. In theory, they provide flexible priors over function classes that can encode a wide range of interesting assumptions. In practice, however, efficient inference by optimisation or marginalisation is difficult, a problem further exacerbated with big data and high dimensional input spaces. We propose a novel variational autoencoder (VAE) called the prior encoding variational autoencoder ($π$VAE). The $π$VAE is finitely exchangeable and Kolmogorov consistent, and thus is a continuous stochastic process. We use $π$VAE to…
We extend variational autoencoders (VAEs) to collaborative filtering for implicit feedback. This non-linear probabilistic model enables us to go beyond the limited modeling capacity of linear factor models which still largely dominate collaborative filtering research.We introduce a generative model with multinomial likelihood and use Bayesian inference for parameter estimation. Despite widespread use in language modeling and economics, the multinomial likelihood receives less attention in the recommender systems literature. We introduce a different regularization parameter for the learning obj…
Parametric statistical models that are implicitly defined in terms of a stochastic data generating process are used in a wide range of scientific disciplines because they enable accurate modeling. However, learning the parameters from observed data is generally very difficult because their likelihood function is typically intractable. Likelihood-free Bayesian inference methods have been proposed which include the frameworks of approximate Bayesian computation (ABC), synthetic likelihood, and its recent generalization that performs likelihood-free inference by ratio estimation (LFIRE). A major …
Bayesian methods have proven themselves to be successful across a wide range of scientific problems and have many well-documented advantages over competing methods. However, these methods run into difficulties for two major and prevalent classes of problems: handling data sets with outliers and dealing with model misspecification. We outline the drawbacks of previous solutions to both of these problems and propose a new method as an alternative. When working with the new method, the data is summarized through a set of insufficient statistics, targeting inferential quantities of interest, and t…
