We present Wasserstein Embedding for Graph Learning (WEGL), a novel and fast framework for embedding entire graphs in a vector space, in which various machine learning models are applicable for graph-level prediction tasks. We leverage new insights on defining similarity between graphs as a function of the similarity between their node embedding distributions. Specifically, we use the Wasserstein distance to measure the dissimilarity between node embeddings of different graphs. Unlike prior work, we avoid pairwise calculation of distances between graphs and reduce the computational complexity from quadratic to linear in the number of graphs. WEGL calculates Monge maps from a reference distribution to each node embedding and, based on these maps, creates a fixed-sized vector representation of the graph. We evaluate our new graph embedding approach on various benchmark graph-property prediction tasks, showing state-of-the-art classification performance while having superior computational efficiency. The code is available at https://github.com/navid-naderi/WEGL.
Graph representation learning has emerged as a powerful technique for addressing real-world problems. Various downstream graph learning tasks have benefited from its recent developments, such as node classification, similarity search, and graph classification. However, prior arts on graph representation learning focus on domain specific problems and train a dedicated model for each graph dataset, which is usually non-transferable to out-of-domain data. Inspired by the recent advances in pre-training from natural language processing and computer vision, we design Graph Contrastive Coding (GCC) -- a self-supervised graph neural network pre-training framework -- to capture the universal network topological properties across multiple networks. We design GCC's pre-training task as subgraph instance discrimination in and across networks and leverage contrastive learning to empower graph neural networks to learn the intrinsic and transferable structural representations. We conduct extensive experiments on three graph learning tasks and ten graph datasets. The results show that GCC pre-trained on a collection of diverse datasets can achieve competitive or better performance to its task-specific and trained-from-scratch counterparts. This suggests that the pre-training and fine-tuning paradigm presents great potential for graph representation learning.
Real-world events exhibit a high degree of interdependence and connections, and hence data points generated also inherit the linkages. However, the majority of AI/ML techniques leave out the linkages among data points. The recent surge of interest in graph-based AI/ML techniques is aimed to leverage the linkages. Graph-based learning algorithms utilize the data and related information effectively to build superior models. Neural Graph Learning (NGL) is one such technique that utilizes a traditional machine learning algorithm with a modified loss function to leverage the edges in the graph structure. In this paper, we propose a model using NGL - NodeNet, to solve node classification task for citation graphs. We discuss our modifications and their relevance to the task. We further compare our results with the current state of the art and investigate reasons for the superior performance of NodeNet.
Graph Convolutional Networks (GCNs) have been drawing significant attention with the power of representation learning on graphs. Unlike Convolutional Neural Networks (CNNs), which are able to take advantage of stacking very deep layers, GCNs suffer from vanishing gradient, over-smoothing and over-fitting issues when going deeper. These challenges limit the representation power of GCNs on large-scale graphs. This paper proposes DeeperGCN that is capable of successfully and reliably training very deep GCNs. We define differentiable generalized aggregation functions to unify different message aggregation operations (e.g. mean, max). We also propose a novel normalization layer namely MsgNorm and a pre-activation version of residual connections for GCNs. Extensive experiments on Open Graph Benchmark (OGB) show DeeperGCN significantly boosts performance over the state-of-the-art on the large scale graph learning tasks of node property prediction and graph property prediction. Please visit https://www.deepgcns.org for more information.
Autonomous part assembly is a challenging yet crucial task in 3D computer vision and robotics. Analogous to buying an IKEA furniture, given a set of 3D parts that can assemble a single shape, an intelligent agent needs to perceive the 3D part geometry, reason to propose pose estimations for the input parts, and finally call robotic planning and control routines for actuation. In this paper, we focus on the pose estimation subproblem from the vision side involving geometric and relational reasoning over the input part geometry. Essentially, the task of generative 3D part assembly is to predict a 6-DoF part pose, including a rigid rotation and translation, for each input part that assembles a single 3D shape as the final output. To tackle this problem, we propose an assembly-oriented dynamic graph learning framework that leverages an iterative graph neural network as a backbone. It explicitly conducts sequential part assembly refinements in a coarse-to-fine manner, exploits a pair of part relation reasoning module and part aggregation module for dynamically adjusting both part features and their relations in the part graph. We conduct extensive experiments and quantitative comparisons to three strong baseline methods, demonstrating the effectiveness of the proposed approach.
Deep supervised learning has achieved great success in the last decade. However, its deficiencies of dependence on manual labels and vulnerability to attacks have driven people to explore a better solution. As an alternative, self-supervised learning attracts many researchers for its soaring performance on representation learning in the last several years. Self-supervised representation learning leverages input data itself as supervision and benefits almost all types of downstream tasks. In this survey, we take a look into new self-supervised learning methods for representation in computer vision, natural language processing, and graph learning. We comprehensively review the existing empirical methods and summarize them into three main categories according to their objectives: generative, contrastive, and generative-contrastive (adversarial). We further investigate related theoretical analysis work to provide deeper thoughts on how self-supervised learning works. Finally, we briefly discuss open problems and future directions for self-supervised learning. An outline slide for the survey is provided.
Iterative solvers are widely used to accurately simulate physical systems. These solvers require initial guesses to generate a sequence of improving approximate solutions. In this contribution, we introduce a novel method to accelerate iterative solvers for physical systems with graph networks (GNs) by predicting the initial guesses to reduce the number of iterations. Unlike existing methods that aim to learn physical systems in an end-to-end manner, our approach guarantees long-term stability and therefore leads to more accurate solutions. Furthermore, our method improves the run time performance of traditional iterative solvers. To explore our method we make use of position-based dynamics (PBD) as a common solver for physical systems and evaluate it by simulating the dynamics of elastic rods. Our approach is able to generalize across different initial conditions, discretizations, and realistic material properties. Finally, we demonstrate that our method also performs well when taking discontinuous effects into account such as collisions between individual rods. Finally, to illustrate the scalability of our approach, we simulate complex 3D tree models composed of over a thousand individual branch segments swaying in wind fields. A video showing dynamic results of our graph learning assisted simulations of elastic rods can be found on the project website available at http://computationalsciences.org/publications/shao-2021-physical-systems-graph-learning.html .
Classically, ML models trained with stochastic gradient descent (SGD) are designed to minimize the average loss per example and use a distribution of training examples that remains {\em static} in the course of training. Research in recent years demonstrated, empirically and theoretically, that significant acceleration is possible by methods that dynamically adjust the training distribution in the course of training so that training is more focused on examples with higher loss. We explore {\em loss-guided training} in a new domain of node embedding methods pioneered by {\sc DeepWalk}. These methods work with implicit and large set of positive training examples that are generated using random walks on the input graph and therefore are not amenable for typical example selection methods. We propose computationally efficient methods that allow for loss-guided training in this framework. Our empirical evaluation on a rich collection of datasets shows significant acceleration over the baseline static methods, both in terms of total training performed and overall computation.
Graph learning (GL) can dynamically capture the distribution structure (graph structure) of data based on graph convolutional networks (GCN), and the learning quality of the graph structure directly influences GCN for semi-supervised classification. Existing methods mostly combine the computational layer and the related losses into GCN for exploring the global graph(measuring graph structure from all data samples) or local graph (measuring graph structure from local data samples). Global graph emphasises on the whole structure description of the inter-class data, while local graph trend to the neighborhood structure representation of intra-class data. However, it is difficult to simultaneously balance these graphs of the learning process for semi-supervised classification because of the interdependence of these graphs. To simulate the interdependence, deep graph learning(DGL) is proposed to find the better graph representation for semi-supervised classification. DGL can not only learn the global structure by the previous layer metric computation updating, but also mine the local structure by next layer local weight reassignment. Furthermore, DGL can fuse the different structures by dynamically encoding the interdependence of these structures, and deeply mine the relationship of the different structures by the hierarchical progressive learning for improving the performance of semi-supervised classification. Experiments demonstrate the DGL outperforms state-of-the-art methods on three benchmark datasets (Citeseer,Cora, and Pubmed) for citation networks and two benchmark datasets (MNIST and Cifar10) for images.
Modeling multivariate time series has long been a subject that has attracted researchers from a diverse range of fields including economics, finance, and traffic. A basic assumption behind multivariate time series forecasting is that its variables depend on one another but, upon looking closely, it is fair to say that existing methods fail to fully exploit latent spatial dependencies between pairs of variables. In recent years, meanwhile, graph neural networks (GNNs) have shown high capability in handling relational dependencies. GNNs require well-defined graph structures for information propagation which means they cannot be applied directly for multivariate time series where the dependencies are not known in advance. In this paper, we propose a general graph neural network framework designed specifically for multivariate time series data. Our approach automatically extracts the uni-directed relations among variables through a graph learning module, into which external knowledge like variable attributes can be easily integrated. A novel mix-hop propagation layer and a dilated inception layer are further proposed to capture the spatial and temporal dependencies within the time series. The graph learning, graph convolution, and temporal convolution modules are jointly learned in an end-to-end framework. Experimental results show that our proposed model outperforms the state-of-the-art baseline methods on 3 of 4 benchmark datasets and achieves on-par performance with other approaches on two traffic datasets which provide extra structural information.
We study the problem of semi-supervised learning on graphs, for which graph neural networks (GNNs) have been extensively explored. However, most existing GNNs inherently suffer from the limitations of over-smoothing, non-robustness, and weak-generalization when labeled nodes are scarce. In this paper, we propose a simple yet effective framework -- GRAPH RANDOM NEURAL NETWORKS (GRAND) -- to address these issues. In GRAND, we first design a random propagation strategy to perform graph data augmentation. Then we leverage consistency regularization to optimize the prediction consistency of unlabeled nodes across different data augmentations. Extensive experiments on graph benchmark datasets suggest that GRAND significantly outperforms state-of-the-art GNN baselines on semi-supervised node classification. Finally, we show that GRAND mitigates the issues of over-smoothing and non-robustness, exhibiting better generalization behavior than existing GNNs. The source code of GRAND is publicly available at https://github.com/Grand20/grand.
We consider the problem of learning to repair programs from diagnostic feedback (e.g., compiler error messages). Program repair is challenging for two reasons: First, it requires reasoning and tracking symbols across source code and diagnostic feedback. Second, labeled datasets available for program repair are relatively small. In this work, we propose novel solutions to these two challenges. First, we introduce a program-feedback graph, which connects symbols relevant to program repair in source code and diagnostic feedback, and then apply a graph neural network on top to model the reasoning process. Second, we present a self-supervised learning paradigm for program repair that leverages unlabeled programs available online to create a large amount of extra program repair examples, which we use to pre-train our models. We evaluate our proposed approach on two applications: correcting introductory programming assignments (DeepFix dataset) and correcting the outputs of program synthesis (SPoC dataset). Our final system, DrRepair, significantly outperforms prior work, achieving 68.2% full repair rate on DeepFix (+22.9% over the prior best), and 48.4% synthesis success rate on SPoC (+3.7% over the prior best).
Graph representation learning has been extensively studied in recent years. Despite its potential in generating continuous embeddings for various networks, both the effectiveness and efficiency to infer high-quality representations toward large corpus of nodes are still challenging. Sampling is a critical point to achieve the performance goals. Prior arts usually focus on sampling positive node pairs, while the strategy for negative sampling is left insufficiently explored. To bridge the gap, we systematically analyze the role of negative sampling from the perspectives of both objective and risk, theoretically demonstrating that negative sampling is as important as positive sampling in determining the optimization objective and the resulted variance. To the best of our knowledge, we are the first to derive the theory and quantify that the negative sampling distribution should be positively but sub-linearly correlated to their positive sampling distribution. With the guidance of the theory, we propose MCNS, approximating the positive distribution with self-contrast approximation and accelerating negative sampling by Metropolis-Hastings. We evaluate our method on 5 datasets that cover extensive downstream graph learning tasks, including link prediction, node classification and personalized recommendation, on a total of 19 experimental settings. These relatively comprehensive experimental results demonstrate its robustness and superiorities.
This paper proposes a novel scalable community-based neural framework for graph learning. The framework learns the graph topology through the task of community detection and link prediction by optimizing with our proposed joint SBM loss function, which results from a non-trivial adaptation of the likelihood function of the classic Stochastic Block Model (SBM). Compared with SBM, our framework is flexible, naturally allows soft labels and digestion of complex node attributes. The main goal is efficient valuation of complex graph data, therefore our design carefully aims at accommodating large data, and ensures there is a single forward pass for efficient evaluation. For large graph, it remains an open problem of how to efficiently leverage its underlying structure for various graph learning tasks. Previously it can be heavy work. With our community-based framework, this becomes less difficult and allows the task models to basically plug-in-and-play and perform joint training. We currently look into two particular applications, the graph alignment and the anomalous correlation detection, and discuss how to make use of our framework to tackle both problems. Extensive experiments are conducted to demonstrate the effectiveness of our approach. We also contributed tweaks of classic techniques which we find helpful for performance and scalability. For example, 1) the GAT+, an improved design of GAT (Graph Attention Network), the scaled-cosine similarity, and a unified implementation of the convolution/attention based and the random-walk based neural graph models.
Previous hypergraph expansions are solely carried out on either vertex level or hyperedge level, thereby missing the symmetric nature of data co-occurrence, and resulting in information loss. To address the problem, this paper treats vertices and hyperedges equally and proposes a new hypergraph formulation named the \emph{line expansion (LE)} for hypergraphs learning. The new expansion bijectively induces a homogeneous structure from the hypergraph by treating vertex-hyperedge pairs as "line nodes". By reducing the hypergraph to a simple graph, the proposed \emph{line expansion} makes existing graph learning algorithms compatible with the higher-order structure and has been proven as a unifying framework for various hypergraph expansions. We evaluate the proposed line expansion on five hypergraph datasets, the results show that our method beats SOTA baselines by a significant margin.
Recent years have witnessed the fast development of the emerging topic of Graph Learning based Recommender Systems (GLRS). GLRS mainly employ the advanced graph learning approaches to model users' preferences and intentions as well as items' characteristics and popularity for Recommender Systems (RS). Differently from conventional RS, including content based filtering and collaborative filtering, GLRS are built on simple or complex graphs where various objects, e.g., users, items, and attributes, are explicitly or implicitly connected. With the rapid development of graph learning, exploring and exploiting homogeneous or heterogeneous relations in graphs is a promising direction for building advanced RS. In this paper, we provide a systematic review of GLRS, on how they obtain the knowledge from graphs to improve the accuracy, reliability and explainability for recommendations. First, we characterize and formalize GLRS, and then summarize and categorize the key challenges in this new research area. Then, we survey the most recent and important developments in the area. Finally, we share some new research directions in this vibrant area.
Image landmark detection aims to automatically identify the locations of predefined fiducial points. Despite recent success in this field, higher-ordered structural modeling to capture implicit or explicit relationships among anatomical landmarks has not been adequately exploited. In this work, we present a new topology-adapting deep graph learning approach for accurate anatomical facial and medical (e.g., hand, pelvis) landmark detection. The proposed method constructs graph signals leveraging both local image features and global shape features. The adaptive graph topology naturally explores and lands on task-specific structures which are learned end-to-end with two Graph Convolutional Networks (GCNs). Extensive experiments are conducted on three public facial image datasets (WFLW, 300W, and COFW-68) as well as three real-world X-ray medical datasets (Cephalometric (public), Hand and Pelvis). Quantitative results comparing with the previous state-of-the-art approaches across all studied datasets indicating the superior performance in both robustness and accuracy. Qualitative visualizations of the learned graph topologies demonstrate a physically plausible connectivity laying behind the landmarks.
Computer vision with state-of-the-art deep learning models has achieved huge success in the field of Optical Character Recognition (OCR) including text detection and recognition tasks recently. However, Key Information Extraction (KIE) from documents as the downstream task of OCR, having a large number of use scenarios in real-world, remains a challenge because documents not only have textual features extracting from OCR systems but also have semantic visual features that are not fully exploited and play a critical role in KIE. Too little work has been devoted to efficiently make full use of both textual and visual features of the documents. In this paper, we introduce PICK, a framework that is effective and robust in handling complex documents layout for KIE by combining graph learning with graph convolution operation, yielding a richer semantic representation containing the textual and visual features and global layout without ambiguity. Extensive experiments on real-world datasets have been conducted to show that our method outperforms baselines methods by significant margins. Our code is available at https://github.com/wenwenyu/PICK-pytorch.
How to utilize deep learning methods for graph classification tasks has attracted considerable research attention in the past few years. Regarding graph classification tasks, the graphs to be classified may have various graph sizes (i.e., different number of nodes and edges) and have various graph properties (e.g., average node degree, diameter, and clustering coefficient). The diverse property of graphs has imposed significant challenges on existing graph learning techniques since diverse graphs have different best-fit hyperparameters. It is difficult to learn graph features from a set of diverse graphs by a unified graph neural network. This motivates us to use a multiplex structure in a diverse way and utilize a priori properties of graphs to guide the learning. In this paper, we propose MxPool, which concurrently uses multiple graph convolution/pooling networks to build a hierarchical learning structure for graph representation learning tasks. Our experiments on numerous graph classification benchmarks show that our MxPool has superiority over other state-of-the-art graph representation learning methods.
Visual dialog is a task of answering a sequence of questions grounded in an image using the previous dialog history as context. In this paper, we study how to address two fundamental challenges for this task: (1) reasoning over underlying semantic structures among dialog rounds and (2) identifying several appropriate answers to the given question. To address these challenges, we propose a Sparse Graph Learning (SGL) method to formulate visual dialog as a graph structure learning task. SGL infers inherently sparse dialog structures by incorporating binary and score edges and leveraging a new structural loss function. Next, we introduce a Knowledge Transfer (KT) method that extracts the answer predictions from the teacher model and uses them as pseudo labels. We propose KT to remedy the shortcomings of single ground-truth labels, which severely limit the ability of a model to obtain multiple reasonable answers. As a result, our proposed model significantly improves reasoning capability compared to baseline methods and outperforms the state-of-the-art approaches on the VisDial v1.0 dataset. The source code is available at https://github.com/gicheonkang/SGLKT-VisDial.