Efficient modeling of relational data arising in physical, social, and information sciences is challenging due to complicated dependencies within the data. In this work, we build off of semi-implicit graph variational auto-encoders to capture higher-order statistics in a low-dimensional graph latent representation. We incorporate hyperbolic geometry in the latent space through a Poincare embedding to efficiently represent graphs exhibiting hierarchical structure. To address the naive posterior latent distribution assumptions in classical variational inference, we use semi-implicit hierarchical variational Bayes to implicitly capture posteriors of given graph data, which may exhibit heavy tails, multiple modes, skewness, and highly correlated latent structures. We show that the existing semi-implicit variational inference objective provably reduces information in the observed graph. Based on this observation, we estimate and add an additional mutual information term to the semi-implicit variational inference learning objective to capture rich correlations arising between the input and latent spaces. We show that the inclusion of this regularization term in conjunction with the Poincare embedding boosts the quality of learned high-level representations and enables more flexible and faithful graphical modeling. We experimentally demonstrate that our approach outperforms existing graph variational auto-encoders both in Euclidean and in hyperbolic spaces for edge link prediction and node classification.
Samsung AI Center Moscow（三星人工智能中心莫斯科）；National Research University Higher School of Economics（国立研究型高等经济大学）
We extend the existing framework of semi-implicit variational inference (SIVI) and introduce doubly semi-implicit variational inference (DSIVI), a way to perform variational inference and learning when both the approximate posterior and the prior distribution are semi-implicit. In other words, DSIVI performs inference in models where the prior and the posterior can be expressed as an intractable infinite mixture of some analytic density with a highly flexible implicit mixing distribution. We provide a sandwich bound on the evidence lower bound (ELBO) objective that can be made arbitrarily tigh…
Athens University of Economics and Business（雅典经济与商业大学）；University of Cambridge（剑桥大学）；Columbia University（哥伦比亚大学）
We develop unbiased implicit variational inference (UIVI), a method that expands the applicability of variational inference by defining an expressive variational family. UIVI considers an implicit variational distribution obtained in a hierarchical manner using a simple reparameterizable distribution whose variational parameters are defined by arbitrarily flexible deep neural networks. Unlike previous works, UIVI directly optimizes the evidence lower bound (ELBO) rather than an approximation to the ELBO. We demonstrate UIVI on several models, including Bayesian multinomial logistic regression …
Texas A&M University（得克萨斯农工大学）；The University of Texas at Austin（得克萨斯大学奥斯汀分校）
Semi-implicit graph variational auto-encoder (SIG-VAE) is proposed to expand the flexibility of variational graph auto-encoders (VGAE) to model graph data. SIG-VAE employs a hierarchical variational framework to enable neighboring node sharing for better generative modeling of graph dependency structure, together with a Bernoulli-Poisson link decoder. Not only does this hierarchical construction provide a more flexible generative graph model to better capture real-world graph properties, but also does SIG-VAE naturally lead to semi-implicit hierarchical variational inference that allows faithf…
Generative adversarial networks (GANs) have given us a great tool to fit implicit generative models to data. Implicit distributions are ones we can sample from easily, and take derivatives of samples with respect to model parameters. These models are highly expressive and we argue they can prove just as useful for variational inference (VI) as they are for generative modelling. Several papers have proposed GAN-like algorithms for inference, however, connections to the theory of VI are not always well understood. This paper provides a unifying review of existing algorithms establishing connecti…
Tsinghua University（清华大学）；University of Toronto（多伦多大学）
Recent progress in variational inference has paid much attention to the flexibility of variational posteriors. One promising direction is to use implicit distributions, i.e., distributions without tractable densities as the variational posterior. However, existing methods on implicit posteriors still face challenges of noisy estimation and computational infeasibility when applied to models with high-dimensional latent variables. In this paper, we present a new approach named Kernel Implicit Variational Inference that addresses these challenges. As far as we know, for the first time implicit va…
We introduce a new algorithm for approximate inference that combines reparametrization, Markov chain Monte Carlo and variational methods. We construct a very flexible implicit variational distribution synthesized by an arbitrary Markov chain Monte Carlo operation and a deterministic transformation that can be optimized using the reparametrization trick. Unlike current methods for implicit variational inference, our method avoids the computation of log density ratios and therefore it is easily applicable to arbitrary continuous and differentiable models. We demonstrate the proposed algorithm fo…
Semi-implicit variational inference (SIVI) is introduced to expand the commonly used analytic variational distribution family, by mixing the variational parameter with a flexible distribution. This mixing distribution can assume any density function, explicit or not, as long as independent random samples can be generated via reparameterization. Not only does SIVI expand the variational family to incorporate highly flexible variational distributions, including implicit ones that have no analytic density functions, but also sandwiches the evidence lower bound (ELBO) between a lower bound and an …
Columbia University（哥伦比亚大学）；Princeton University（普林斯顿大学）
Implicit probabilistic models are a flexible class of models defined by a simulation process for data. They form the basis for theories which encompass our understanding of the physical world. Despite this fundamental nature, the use of implicit models remains limited due to challenges in specifying complex latent structure in them, and in performing inferences in such models with large data sets. In this paper, we first introduce hierarchical implicit models (HIMs). HIMs combine the idea of implicit densities with hierarchical Bayesian modeling, thereby defining models via simulators of data …
Beijing University of Posts and Telecommunications（北京邮电大学）；Florida State University（佛罗里达州立大学）；Beihang University（北京航空航天大学）；University of Illinois at Chicago（伊利诺伊大学芝加哥分校）
Learning representations for graphs plays a critical role in a wide spectrum of downstream applications. In this paper, we summarize the limitations of the prior works in three folds: representation space, modeling dynamics and modeling uncertainty. To bridge this gap, we propose to learn dynamic graph representation in hyperbolic space, for the first time, which aims to infer stochastic node representations. Working with hyperbolic space, we present a novel Hyperbolic Variational Graph Neural Network, referred to as HVGNN. In particular, to model the dynamics, we introduce a Temporal GNN (TGN…
Hierarchical Semi-Implicit Variational Inference with Application to Diffusion Model Acceleration
Peking University（北京大学）；Institute of Automation, Chinese Academy of Sciences（中国科学院自动化研究所）；Beijing Academy of Artificial Intelligence（北京人工智能研究院）；Megvii Technology Inc.（旷视科技有限公司）
Key to effective generic, or "black-box", variational inference is the selection of an approximation to the target density that balances accuracy and speed. Copula models are promising options, but calibration of the approximation can be slow for some choices. Smith et al. (2020) suggest using tractable and scalable "implicit copula" models that are formed by element-wise transformation of the target parameters. We propose an adjustment to these transformations that make the approximation invariant to the scale and location of the target density. We also show how a sub-class of elliptical copu…
University of Cambridge（剑桥大学）；Microsoft Research Cambridge（微软研究院剑桥分院）
We introduce the implicit processes (IPs), a stochastic process that places implicitly defined multivariate distributions over any finite collections of random variables. IPs are therefore highly flexible implicit priors over functions, with examples including data simulators, Bayesian neural networks and non-linear transformations of stochastic processes. A novel and efficient approximate inference algorithm for IPs, namely the variational implicit processes (VIPs), is derived using generalised wake-sleep updates. This method returns simple update equations and allows scalable hyper-parameter…
Universidad Autónoma de Madrid（马德里自治大学）；ICMAT-CSIC（西班牙国家研究委员会数学科学研究所）
Implicit processes (IPs) are a generalization of Gaussian processes (GPs). IPs may lack a closed-form expression but are easy to sample from. Examples include, among others, Bayesian neural networks or neural samplers. IPs can be used as priors over functions, resulting in flexible models with well-calibrated prediction uncertainty estimates. Methods based on IPs usually carry out function-space approximate inference, which overcomes some of the difficulties of parameter-space approximate inference. Nevertheless, the approximations employed often limit the expressiveness of the final model, re…
National University of Singapore（新加坡国立大学）；MIT（麻省理工学院）
A multi-layer deep Gaussian process (DGP) model is a hierarchical composition of GP models with a greater expressive power. Exact DGP inference is intractable, which has motivated the recent development of deterministic and stochastic approximation methods. Unfortunately, the deterministic approximation methods yield a biased posterior belief while the stochastic one is computationally costly. This paper presents an implicit posterior variational inference (IPVI) framework for DGPs that can ideally recover an unbiased posterior belief and still preserve time efficiency. Inspired by generative …
While the impact of variational inference (VI) on posterior inference in a fixed generative model is well-characterized, its role in regularizing a learned generative model when used in variational autoencoders (VAEs) is poorly understood. We study the regularizing effects of variational distributions on learning in generative models from two perspectives. First, we analyze the role that the choice of variational family plays in imparting uniqueness to the learned model by restricting the set of optimal generative models. Second, we study the regularization effect of the variational family on …
Variational Autoencoders (VAEs) have recently shown promising performance in collaborative filtering with implicit feedback. These existing recommendation models learn user representations to reconstruct or predict user preferences. We introduce joint variational autoencoders (JoVA), an ensemble of two VAEs, in which VAEs jointly learn both user and item representations and collectively reconstruct and predict user preferences. This design allows JoVA to capture user-user and item-item correlations simultaneously. By extending the objective function of JoVA with a hinge-based pairwise loss fun…
Variational Autoencoders are one of the most commonly used generative models, particularly for image data. A prominent difficulty in training VAEs is data that is supported on a lower-dimensional manifold. Recent work by Dai and Wipf (2020) proposes a two-stage training algorithm for VAEs, based on a conjecture that in standard VAE training the generator will converge to a solution with 0 variance which is correctly supported on the ground truth manifold. They gave partial support for that conjecture by showing that some optima of the VAE loss do satisfy this property, but did not analyze the …
Recently generative models have focused on combining the advantages of variational autoencoders (VAE) and generative adversarial networks (GAN) for good reconstruction and generative abilities. In this work we introduce a novel hybrid architecture, Implicit Discriminator in Variational Autoencoder (IDVAE), that combines a VAE and a GAN, which does not need an explicit discriminator network. The fundamental premise of the IDVAE architecture is that the encoder of a VAE and the discriminator of a GAN utilize common features and therefore can be trained as a shared network, while the decoder of t…
Data-driven fault diagnostics of safety-critical systems often faces the challenge of a complete lack of labeled data associated with faulty system conditions (i.e., fault types) at training time. Since an unknown number and nature of fault types can arise during deployment, data-driven fault diagnostics in this scenario is an open-set learning problem. Most of the algorithms for open-set diagnostics are one-class classification and unsupervised algorithms that do not leverage all the available labeled and unlabeled data in the learning algorithm. As a result, their fault detection and segment…
Texas A&M University（德州农工大学）；Arizona State University（亚利桑那州立大学）；Duke University（杜克大学）
Transformation-based methods have been an attractive approach in non-parametric inference for problems such as unconditional and conditional density estimation due to their unique hierarchical structure that models the data as flexible transformation of a set of common latent variables. More recently, transformation-based models have been used in variational inference (VI) to construct flexible implicit families of variational distributions. However, their use in both non-parametric inference and variational inference lacks theoretical justification. We provide theoretical justification for th…
University of Oxford（牛津大学）；DeepMind（深度思维）；Microsoft Research（微软研究院）
The variational auto-encoder (VAE) is a popular method for learning a generative model and embeddings of the data. Many real datasets are hierarchically structured. However, traditional VAEs map data in a Euclidean latent space which cannot efficiently embed tree-like structures. Hyperbolic spaces with negative curvature can. We therefore endow VAEs with a Poincaré ball model of hyperbolic geometry as a latent space and rigorously derive the necessary methods to work with two main Gaussian generalisations on that space. We empirically show better generalisation to unseen data than the Euclidea…
NTT Software Innovation Center（NTT软件创新中心）；NTT Communication Science Laboratories（NTT通信科学实验室）；NTT Secure Platform Laboratories（NTT安全平台实验室）
The variational autoencoder (VAE) is a powerful generative model that can estimate the probability of a data point by using latent variables. In the VAE, the posterior of the latent variable given the data point is regularized by the prior of the latent variable using Kullback Leibler (KL) divergence. Although the standard Gaussian distribution is usually used for the prior, this simple prior incurs over-regularization. As a sophisticated prior, the aggregated posterior has been introduced, which is the expectation of the posterior over the data distribution. This prior is optimal for the VAE …
Natural language often exhibits inherent hierarchical structure ingrained with complex syntax and semantics. However, most state-of-the-art deep generative models learn embeddings only in Euclidean vector space, without accounting for this structural property of language. In this paper, we investigate text generation in a hyperbolic latent space to learn continuous hierarchical representations. An Adversarial Poincare Variational Autoencoder (APo-VAE) is presented, where both the prior and variational posterior of latent variables are defined over a Poincare ball via wrapped normal distributio…
Samsung AI Center Moscow（三星莫斯科人工智能中心）；National Research University Higher School of Economics（国立研究型高等经济学院）；NRU HSE（国立研究型高等经济学院）
Variational Inference is a powerful tool in the Bayesian modeling toolkit, however, its effectiveness is determined by the expressivity of the utilized variational distributions in terms of their ability to match the true posterior distribution. In turn, the expressivity of the variational family is largely limited by the requirement of having a tractable density function. To overcome this roadblock, we introduce a new family of variational upper bounds on a marginal log density in the case of hierarchical models (also known as latent variable models). We then give an upper bound on the Kullba…
Huawei R&D UK（华为英国研发部）；University College London（伦敦大学学院）
In this paper, we propose CI-VI an efficient and scalable solver for semi-implicit variational inference (SIVI). Our method, first, maps SIVI's evidence lower bound (ELBO) to a form involving a nonlinear functional nesting of expected values and then develops a rigorous optimiser capable of correctly handling bias inherent to nonlinear nested expectations using an extrapolation-smoothing mechanism coupled with gradient sketching. Our theoretical results demonstrate convergence to a stationary point of the ELBO in general non-convex settings typically arising when using deep network models and …
Imperial College London（帝国理工学院）；Heriot-Watt University Edinburgh（爱丁堡赫瑞-瓦特大学）；HeartFlow（哈特福洛公司）
Modern neural networks tend to be overconfident on unseen, noisy or incorrectly labelled data and do not produce meaningful uncertainty measures. Bayesian deep learning aims to address this shortcoming with variational approximations (such as Bayes by Backprop or Multiplicative Normalising Flows). However, current approaches have limitations regarding flexibility and scalability. We introduce Bayes by Hypernet (BbH), a new method of variational approximation that interprets hypernetworks as implicit distributions. It naturally uses neural networks to model arbitrarily complex distributions and…
Department of Computer Science, Saarland University（萨尔兰大学计算机科学系）；Department of Biology, University of Copenhagen（哥本哈根大学生物学系）；Novo Nordisk A/S（诺华北欧制药有限公司）；Department of Applied Mathematics and Computer Science, Technical University of Denmark（丹麦技术大学应用数学与计算机科学系）
East China Normal University（华东师范大学）；Microsoft Research Asia（微软亚洲研究院）
Generative graph self-supervised learning (SSL) aims to learn node representations by reconstructing the input graph data. However, most existing methods focus on unsupervised learning tasks only and very few work has shown its superiority over the state-of-the-art graph contrastive learning (GCL) models, especially on the classification task. While a very recent model has been proposed to bridge the gap, its performance on unsupervised learning tasks is still unknown. In this paper, to comprehensively enhance the performance of generative graph SSL against other GCL models on both unsupervise…
University at Buffalo（布法罗大学）；Microsoft Research（微软研究院）
Deep latent variable models (LVM) such as variational auto-encoder (VAE) have recently played an important role in text generation. One key factor is the exploitation of smooth latent structures to guide the generation. However, the representation power of VAEs is limited due to two reasons: (1) the Gaussian assumption is often made on the variational posteriors; and meanwhile (2) a notorious "posterior collapse" issue occurs. In this paper, we advocate sample-based representations of variational distributions for natural language, leading to implicit latent features, which can provide flexibl…
INI-VPINN: A Variational Physics-Informed Neural Network with Implicit Neumann and Interface Handling for Multi-Material Domains with Geometric Singularities
Samsung-PDMI Joint AI Center（三星-PDMI联合人工智能中心）；Steklov Institute of Mathematics at St. Petersburg（圣彼得堡斯捷克洛夫数学研究所）；Moscow Institute of Physics and Technology（莫斯科物理技术学院）
Recent research has shown the advantages of using autoencoders based on deep neural networks for collaborative filtering. In particular, the recently proposed Mult-VAE model, which used the multinomial likelihood variational autoencoders, has shown excellent results for top-N recommendations. In this work, we propose the Recommender VAE (RecVAE) model that originates from our research on regularization techniques for variational autoencoders. RecVAE introduces several novel ideas to improve Mult-VAE, including a novel composite prior distribution for the latent codes, a new approach to setting…
