Graph neural networks (GNNs) have drawn significant research attention recently, mostly under the setting of semi-supervised learning. When task-agnostic representations are preferred or supervision is simply unavailable, the auto-encoder framework comes in handy with a natural graph reconstruction objective for unsupervised GNN training. However, existing graph auto-encoders are designed to reconstruct the direct links, so GNNs trained in this way are only optimized towards proximity-oriented graph mining tasks, and will fall short when the topological structures matter. In this work, we revisit the graph encoding process of GNNs which essentially learns to encode the neighborhood information of each node into an embedding vector, and propose a novel graph decoder to reconstruct the entire neighborhood information regarding both proximity and structure via Neighborhood Wasserstein Reconstruction (NWR). Specifically, from the GNN embedding of each node, NWR jointly predicts its node degree and neighbor feature distribution, where the distribution prediction adopts an optimal-transport loss based on the Wasserstein distance. Extensive experiments on both synthetic and real-world network datasets show that the unsupervised node representations learned with NWR have much more advantageous in structure-oriented graph mining tasks, while also achieving competitive performance in proximity-oriented ones.
Indian Institute of Technology Hyderabad（印度理工学院海得拉巴分校）
Several state-of-the-art neural graph embedding methods are based on short random walks (stochastic processes) because of their ease of computation, simplicity in capturing complex local graph properties, scalability, and interpretibility. In this work, we are interested in studying how much a probabilistic bias in this stochastic process affects the quality of the nodes picked by the process. In particular, our biased walk, with a certain probability, favors movement towards nodes whose neighborhoods bear a structural resemblance to the current node's neighborhood. We succinctly capture this …
Interaction between pharmacological agents can trigger unexpected adverse events. Capturing richer and more comprehensive information about drug-drug interactions (DDI) is one of the key tasks in public health and drug development. Recently, several knowledge graph embedding approaches have received increasing attention in the DDI domain due to their capability of projecting drugs and interactions into a low-dimensional feature space for predicting links and classifying triplets. However, existing methods only apply a uniformly random mode to construct negative samples. As a consequence, these…
In several machine learning tasks for graph structured data, the graphs under consideration may be composed of a varying number of nodes. Therefore, it is necessary to design pooling methods that aggregate the graph representations of varying size to representations of fixed size which can be used in downstream tasks, such as graph classification. Existing graph pooling methods offer no guarantee with regards to the similarity of a graph representation and its pooled version. In this work, we address this limitation by proposing FlowPool, a pooling method that optimally preserves the statistic…
Swiss Data Science Center (SDSC), EPFL/ETHZ（瑞士数据科学中心（SDSC），洛桑联邦理工学院/苏黎世联邦理工学院）；Signal Processing Laboratory (LTS4), EPFL（信号处理实验室（LTS4），洛桑联邦理工学院）
In order to perform network analysis tasks, representations that capture the most relevant information in the graph structure are needed. However, existing methods do not learn representations that can be interpreted in a straightforward way and that are robust to perturbations to the graph structure. In this work, we address these two limitations by proposing node2coords, a representation learning algorithm for graphs, which learns simultaneously a low-dimensional space and coordinates for the nodes in that space. The patterns that span the low dimensional space reveal the graph's most import…
Samsung Research America（三星美国研究院）；Department of Mathematics, Rutgers University（罗格斯大学数学系）；Department of Computer Science and Engineering, University of Minnesota（明尼苏达大学计算机科学与工程系）；Department of Mathematics, University of Missouri（密苏里大学数学系）
The University of Sydney Business School（悉尼大学商学院）；The University of Sydney（悉尼大学）
This paper introduces Wasserstein Adversarially Regularized Graph Autoencoder (WARGA), an implicit generative algorithm that directly regularizes the latent distribution of node embedding to a target distribution via the Wasserstein metric. The proposed method has been validated in tasks of link prediction and node clustering on real-world graphs, in which WARGA generally outperforms state-of-the-art models based on Kullback-Leibler (KL) divergence and typical adversarial framework.
Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）；University of Cambridge（剑桥大学）
We study the role of latent space dimensionality in Wasserstein auto-encoders (WAEs). Through experimentation on synthetic and real datasets, we argue that random encoders should be preferred over deterministic encoders. We highlight the potential of WAEs for representation learning with promising results on a benchmark disentanglement task.
Xi’an Jiaotong University（西安交通大学）；Zhongnan University of Economics and Law（中南财经政法大学）；The Hong Kong University of Science and Technology（香港科技大学）；Duke-NUS Medical School（杜克-新加坡国立大学医学院）
To address the challenges in learning deep generative models (e.g.,the blurriness of variational auto-encoder and the instability of training generative adversarial networks, we propose a novel deep generative model, named Wasserstein-Wasserstein auto-encoders (WWAE). We formulate WWAE as minimization of the penalized optimal transport between the target distribution and the generated distribution. By noticing that both the prior $P_Z$ and the aggregated posterior $Q_Z$ of the latent code Z can be well captured by Gaussians, the proposed WWAE utilizes the closed-form of the squared Wasserstein…
National University of Singapore（新加坡国立大学）；Singapore Management University（新加坡管理大学）
VAE, or variational auto-encoder, compresses data into latent attributes, and generates new data of different varieties. VAE based on KL divergence has been considered as an effective technique for data augmentation. In this paper, we propose the use of Wasserstein distance as a measure of distributional similarity for the latent attributes, and show its superior theoretical lower bound (ELBO) compared with that of KL divergence under mild conditions. Using multiple experiments, we demonstrate that the new loss function exhibits better convergence property and generates artificial images that …
Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）；Google Brain（谷歌大脑）
We propose the Wasserstein Auto-Encoder (WAE)---a new algorithm for building a generative model of the data distribution. WAE minimizes a penalized form of the Wasserstein distance between the model distribution and the target distribution, which leads to a different regularizer than the one used by the Variational Auto-Encoder (VAE). This regularizer encourages the encoded training distribution to match the prior. We compare our algorithm with several other techniques and show that it is a generalization of adversarial auto-encoders (AAE). Our experiments show that WAE shares many of the prop…
Non-adversarial generative models such as variational auto-encoder (VAE), Wasserstein auto-encoders with maximum mean discrepancy (WAE-MMD), sliced-Wasserstein auto-encoder (SWAE) are relatively easy to train and have less mode collapse compared to Wasserstein auto-encoder with generative adversarial network (WAE-GAN). However, they are not very accurate in approximating the target distribution in the latent space because they don't have a discriminator to detect the minor difference between real and fake. To this end, we develop a novel non-adversarial framework called Tessellated Wasserstein…
Leveraging the framework of Optimal Transport, we introduce a new family of generative autoencoders with a learnable prior, called Symmetric Wasserstein Autoencoders (SWAEs). We propose to symmetrically match the joint distributions of the observed data and the latent representation induced by the encoder and the decoder. The resulting algorithm jointly optimizes the modelling losses in both the data and the latent spaces with the loss in the data space leading to the denoising effect. With the symmetric treatment of the data and the latent representation, the algorithm implicitly preserves th…
Disentangled representation learning has undoubtedly benefited from objective function surgery. However, a delicate balancing act of tuning is still required in order to trade off reconstruction fidelity versus disentanglement. Building on previous successes of penalizing the total correlation in the latent variables, we propose TCWAE (Total Correlation Wasserstein Autoencoder). Working in the WAE paradigm naturally enables the separation of the total-correlation term, thus providing disentanglement control over the learned representation, while offering more flexibility in the choice of recon…
Hong Kong University of Science and Technology（香港科技大学）；Clova AI Research, NAVER（NAVER Clova AI研究）；CIFAR Azrieli Global Scholar（CIFAR Azrieli全球学者）
Variational autoencoders~(VAEs) have shown a promise in data-driven conversation modeling. However, most VAE conversation models match the approximate posterior distribution over the latent variables to a simple prior such as standard normal distribution, thereby restricting the generated responses to a relatively simple (e.g., unimodal) scope. In this paper, we propose DialogWAE, a conditional Wasserstein autoencoder~(WAE) specially designed for dialogue modeling. Unlike VAEs that impose a simple distribution over the latent variables, DialogWAE models the distribution of data by training a G…
Gatsby Computational Neuroscience Unit, University College London（伦敦大学学院盖茨比计算神经科学单元）；Department of Mathematics and Center for Scientific Computation and Mathematical Modeling, University of Maryland College Park（马里兰大学帕克分校数学系与科学计算与数学建模中心）
While variational autoencoders have been successful in several tasks, the use of conventional priors are limited in their ability to encode the underlying structure of input data. We introduce an Encoded Prior Sliced Wasserstein AutoEncoder wherein an additional prior-encoder network learns an embedding of the data manifold which preserves topological and geometric properties of the data, thus improving the structure of latent space. The autoencoder and prior-encoder networks are iteratively trained using the Sliced Wasserstein distance. The effectiveness of the learned manifold encoding is ex…
University of Toronto（多伦多大学）；Vector Institute；University of Tokyo（东京大学）
A crucial challenge in image-based modeling of biomedical data is to identify trends and features that separate normality and pathology. In many cases, the morphology of the imaged object exhibits continuous change as it deviates from normality, and thus a generative model can be trained to model this morphological continuum. Moreover, given side information that correlates to certain trend in morphological change, a latent variable model can be regularized such that its latent representation reflects this side information. In this work, we use the Wasserstein Auto-encoder to model this pathol…
The Maximum Mean Discrepancy (MMD) has found numerous applications in statistics and machine learning, most recently as a penalty in the Wasserstein Auto-Encoder (WAE). In this paper we compute closed-form expressions for estimating the Gaussian kernel based MMD between a given distribution and the standard multivariate normal distribution. This formula reveals a connection to the Baringhaus-Henze-Epps-Pulley (BHEP) statistic of the Henze-Zirkler test and provides further insights about the MMD. We introduce the standardized version of MMD as a penalty for the WAE training objective, allowing …
Wasserstein multivariate auto-regressive models for modeling distributional time series
Université Grenoble Alpes, CNRS, Inria, Grenoble INP, LJK（格勒诺布尔阿尔卑斯大学、国家科学研究中心、法国国家信息与自动化研究所、格勒诺布尔INP、LJK研究中心）；Institut de Mathématiques de Bordeaux, Université de Bordeaux（波尔多数学研究所、波尔多大学）
Generative Adversarial Networks (GANs) have been impactful on many problems and applications but suffer from unstable training. The Wasserstein GAN (WGAN) leverages the Wasserstein distance to avoid the caveats in the minmax two-player training of GANs but has other defects such as mode collapse and lack of metric to detect the convergence. We introduce a novel inferential Wasserstein GAN (iWGAN) model, which is a principled framework to fuse auto-encoders and WGANs. The iWGAN model jointly learns an encoder network and a generator network motivated by the iterative primal dual optimization pr…
Auto-encoders are among the most popular neural network architecture for dimension reduction. They are composed of two parts: the encoder which maps the model distribution to a latent manifold and the decoder which maps the latent manifold to a reconstructed distribution. However, auto-encoders are known to provoke chaotically scattered data distribution in the latent manifold resulting in an incomplete reconstructed distribution. Current distance measures fail to detect this problem because they are not able to acknowledge the shape of the data manifolds, i.e. their topological features, and …
The combinatorial search space presents a significant challenge to learning causality from data. Recently, the problem has been formulated into a continuous optimization framework with an acyclicity constraint, allowing for the exploration of deep generative models to better capture data sample distributions and support the discovery of Directed Acyclic Graphs (DAGs) that faithfully represent the underlying data distribution. However, so far no study has investigated the use of Wasserstein distance for causal structure learning via generative models. This paper proposes a new model named DAG-W…
Conventional methods for causal structure learning from data face significant challenges due to combinatorial search space. Recently, the problem has been formulated into a continuous optimization framework with an acyclicity constraint to learn Directed Acyclic Graphs (DAGs). Such a framework allows the utilization of deep generative models for causal structure learning to better capture the relations between data sample distributions and DAGs. However, so far no study has experimented with the use of Wasserstein distance in the context of causal structure learning. Our model named DAG-WGAN c…
Missing data is one of the most common preprocessing problems. In this paper, we experimentally research the use of generative and non-generative models for feature reconstruction. Variational Autoencoder with Arbitrary Conditioning (VAEAC) and Generative Adversarial Imputation Network (GAIN) were researched as representatives of generative models, while the denoising autoencoder (DAE) represented non-generative models. Performance of the models is compared to traditional methods k-nearest neighbors (k-NN) and Multiple Imputation by Chained Equations (MICE). Moreover, we introduce WGAIN as the…
Université Paris Dauphine - PSL Research University（巴黎第九大学-巴黎文理研究大学）；CEREMADE（CEREMADE（巴黎第九大学应用数学研究中心））
The quality of generative models (such as Generative adversarial networks and Variational Auto-Encoders) depends heavily on the choice of a good probability distance. However some popular metrics like the Wasserstein or the Sliced Wasserstein distances, the Jensen-Shannon divergence, the Kullback-Leibler divergence, lack convenient properties such as (geodesic) convexity, fast evaluation and so on. To address these shortcomings, we introduce a class of distances that have built-in convexity. We investigate the relationship with some known paradigms (sliced distances - a synonym for Radon dista…
University of Georgia（佐治亚大学）；The University of Texas at San Antonio（德克萨斯大学圣安东尼奥分校）
Predictive Virtual Machine (VM) auto-scaling is a promising technique to optimize cloud applications operating costs and performance. Understanding the job arrival rate is crucial for accurately predicting future changes in cloud workloads and proactively provisioning and de-provisioning VMs for hosting the applications. However, developing a model that accurately predicts cloud workload changes is extremely challenging due to the dynamic nature of cloud workloads. Long-Short-Term-Memory (LSTM) models have been developed for cloud workload prediction. Unfortunately, the state-of-the-art LSTM m…
University of Amsterdam（阿姆斯特丹大学）；Deeptrace；Google Brain（谷歌大脑）；DeepMind（深度思考）；École Polytechnique（巴黎综合理工学院）；Sony CSL（索尼计算机科学实验室）
Optimal transport offers an alternative to maximum likelihood for learning generative autoencoding models. We show that minimizing the p-Wasserstein distance between the generator and the true data distribution is equivalent to the unconstrained min-min optimization of the p-Wasserstein distance between the encoder aggregated posterior and the prior in latent space, plus a reconstruction error. We also identify the role of its trade-off hyperparameter as the capacity of the generator: its Lipschitz constant. Moreover, we prove that optimizing the encoder over any class of universal approximato…
