scholarly journals Pairwise Half-graph Discrimination: A Simple Graph-level Self-supervised Strategy for Pre-training Graph Neural Networks

2021 ◽  
Author(s):  
Pengyong Li ◽  
Jun Wang ◽  
Ziliang Li ◽  
Yixuan Qiao ◽  
Xianggen Liu ◽  
...  
Keyword(s):  
Neural Networks ◽  
Supervised Learning ◽  
Learning Strategy ◽  
Binary Classification ◽  
Representation Learning ◽  
Graph Representation ◽  
Superior Performance ◽  
Graph Classification ◽  
Training Strategy ◽  
Graph Neural Networks

Self-supervised learning has gradually emerged as a powerful technique for graph representation learning. However, transferable, generalizable, and robust representation learning on graph data still remains a challenge for pre-training graph neural networks. In this paper, we propose a simple and effective self-supervised pre-training strategy, named Pairwise Half-graph Discrimination (PHD), that explicitly pre-trains a graph neural network at graph-level. PHD is designed as a simple binary classification task to discriminate whether two half-graphs come from the same source. Experiments demonstrate that the PHD is an effective pre-training strategy that offers comparable or superior performance on 13 graph classification tasks compared with state-of-the-art strategies, and achieves notable improvements when combined with node-level strategies. Moreover, the visualization of learned representation revealed that PHD strategy indeed empowers the model to learn graph-level knowledge like the molecular scaffold. These results have established PHD as a powerful and effective self-supervised learning strategy in graph-level representation learning.

scholarly journals GSSNN: Graph Smoothing Splines Neural Networks

2020 ◽  
Vol 34 (04) ◽  
pp. 7007-7014
Author(s):  
Shichao Zhu ◽  
Lewei Zhou ◽  
Shirui Pan ◽  
Chuan Zhou ◽  
Guiying Yan ◽  
...  
Keyword(s):  
Neural Networks ◽  
State Of The Art ◽  
Representation Learning ◽  
Smoothing Splines ◽  
Graph Representation ◽  
Graph Classification ◽  
Topological Information ◽  
Graph Representations ◽  
The Arts ◽  
Graph Neural Networks

Graph Neural Networks (GNNs) have achieved state-of-the-art performance in many graph data analysis tasks. However, they still suffer from two limitations for graph representation learning. First, they exploit non-smoothing node features which may result in suboptimal embedding and degenerated performance for graph classification. Second, they only exploit neighbor information but ignore global topological knowledge. Aiming to overcome these limitations simultaneously, in this paper, we propose a novel, flexible, and end-to-end framework, Graph Smoothing Splines Neural Networks (GSSNN), for graph classification. By exploiting the smoothing splines, which are widely used to learn smoothing fitting function in regression, we develop an effective feature smoothing and enhancement module Scaled Smoothing Splines (S3) to learn graph embedding. To integrate global topological information, we design a novel scoring module, which exploits closeness, degree, as well as self-attention values, to select important node features as knots for smoothing splines. These knots can be potentially used for interpreting classification results. In extensive experiments on biological and social datasets, we demonstrate that our model achieves state-of-the-arts and GSSNN is superior in learning more robust graph representations. Furthermore, we show that S3 module is easily plugged into existing GNNs to improve their performance.

scholarly journals Graph Self Supervised Learning: the BT, the HSIC, and the VICReg

2021 ◽  
Author(s):  
Sayan Nag
Keyword(s):  
Neural Networks ◽  
Supervised Learning ◽  
Loss Function ◽  
Data Augmentation ◽  
Learning Strategy ◽  
Loss Functions ◽  
Augmentation Strategies ◽  
Batch Sizes ◽  
Graph Neural Networks ◽  
The Impact

Self-supervised learning and pre-training strategies have developed over the last few years especially for Convolutional Neural Networks (CNNs). Recently application of such methods can also be noticed for Graph Neural Networks (GNNs). In this paper, we have used a graph based self-supervised learning strategy with different loss functions (Barlow Twins[? ], HSIC[? ], VICReg[? ]) which have shown promising results when applied with CNNs previously. We have also proposed a hybrid loss function combining the advantages of VICReg and HSIC and called it as VICRegHSIC. The performance of these aforementioned methods have been compared when applied to two different datasets namely MUTAG and PROTEINS. Moreover, the impact of different batch sizes, projector dimensions and data augmentation strategies have also been explored. The results are preliminary and we will be continuing to explore with other datasets.

scholarly journals UniGNN: a Unified Framework for Graph and Hypergraph Neural Networks

2021 ◽  
Author(s):  
Jing Huang ◽  
Jie Yang
Keyword(s):  
Neural Networks ◽  
Message Passing ◽  
State Of The Art ◽  
Representation Learning ◽  
Graph Representation ◽  
Challenging Problem ◽  
Unified Framework ◽  
Real World Datasets ◽  
Graph Neural Networks ◽  
Research Domains

Hypergraph, an expressive structure with flexibility to model the higher-order correlations among entities, has recently attracted increasing attention from various research domains. Despite the success of Graph Neural Networks (GNNs) for graph representation learning, how to adapt the powerful GNN-variants directly into hypergraphs remains a challenging problem. In this paper, we propose UniGNN, a unified framework for interpreting the message passing process in graph and hypergraph neural networks, which can generalize general GNN models into hypergraphs. In this framework, meticulously-designed architectures aiming to deepen GNNs can also be incorporated into hypergraphs with the least effort. Extensive experiments have been conducted to demonstrate the effectiveness of UniGNN on multiple real-world datasets, which outperform the state-of-the-art approaches with a large margin. Especially for the DBLP dataset, we increase the accuracy from 77.4% to 88.8% in the semi-supervised hypernode classification task. We further prove that the proposed message-passing based UniGNN models are at most as powerful as the 1-dimensional Generalized Weisfeiler-Leman (1-GWL) algorithm in terms of distinguishing non-isomorphic hypergraphs. Our code is available at https://github.com/OneForward/UniGNN.

scholarly journals The Surprising Power of Graph Neural Networks with Random Node Initialization

2021 ◽  
Author(s):  
Ralph Abboud ◽  
İsmail İlkan Ceylan ◽  
Martin Grohe ◽  
Thomas Lukasiewicz
Keyword(s):  
Neural Networks ◽  
Graph Isomorphism ◽  
Expressive Power ◽  
Representation Learning ◽  
Superior Performance ◽  
Initial Node ◽  
Invariance Properties ◽  
Random Node ◽  
Graph Neural Networks ◽  
Effective Models

Graph neural networks (GNNs) are effective models for representation learning on relational data. However, standard GNNs are limited in their expressive power, as they cannot distinguish graphs beyond the capability of the Weisfeiler-Leman graph isomorphism heuristic. In order to break this expressiveness barrier, GNNs have been enhanced with random node initialization (RNI), where the idea is to train and run the models with randomized initial node features. In this work, we analyze the expressive power of GNNs with RNI, and prove that these models are universal, a first such result for GNNs not relying on computationally demanding higher-order properties. This universality result holds even with partially randomized initial node features, and preserves the invariance properties of GNNs in expectation. We then empirically analyze the effect of RNI on GNNs, based on carefully constructed datasets. Our empirical findings support the superior performance of GNNs with RNI over standard GNNs.

scholarly journals TSI-GNN: Extending Graph Neural Networks to Handle Missing Data in Temporal Settings

2021 ◽  
Vol 4 ◽  
Author(s):  
David Gordon ◽  
Panayiotis Petousis ◽  
Henry Zheng ◽  
Davina Zamanzadeh ◽  
Alex A.T. Bui
Keyword(s):  
Neural Networks ◽  
Missing Data ◽  
Bipartite Graph ◽  
Message Passing ◽  
Representation Learning ◽  
Temporal Information ◽  
Graph Representation ◽  
Sequence Information ◽  
Novel Approach ◽  
Graph Neural Networks

We present a novel approach for imputing missing data that incorporates temporal information into bipartite graphs through an extension of graph representation learning. Missing data is abundant in several domains, particularly when observations are made over time. Most imputation methods make strong assumptions about the distribution of the data. While novel methods may relax some assumptions, they may not consider temporality. Moreover, when such methods are extended to handle time, they may not generalize without retraining. We propose using a joint bipartite graph approach to incorporate temporal sequence information. Specifically, the observation nodes and edges with temporal information are used in message passing to learn node and edge embeddings and to inform the imputation task. Our proposed method, temporal setting imputation using graph neural networks (TSI-GNN), captures sequence information that can then be used within an aggregation function of a graph neural network. To the best of our knowledge, this is the first effort to use a joint bipartite graph approach that captures sequence information to handle missing data. We use several benchmark datasets to test the performance of our method against a variety of conditions, comparing to both classic and contemporary methods. We further provide insight to manage the size of the generated TSI-GNN model. Through our analysis we show that incorporating temporal information into a bipartite graph improves the representation at the 30% and 60% missing rate, specifically when using a nonlinear model for downstream prediction tasks in regularly sampled datasets and is competitive with existing temporal methods under different scenarios.

scholarly journals Graph Transformer for Graph-to-Sequence Learning

2020 ◽  
Vol 34 (05) ◽  
pp. 7464-7471
Author(s):  
Deng Cai ◽  
Wai Lam
Keyword(s):  
Neural Networks ◽  
Information Exchange ◽  
State Of The Art ◽  
Structural Information ◽  
Representation Learning ◽  
Graph Representation ◽  
Text Generation ◽  
Proposed Model ◽  
Graph Neural Networks ◽  
Meaning Representation

The dominant graph-to-sequence transduction models employ graph neural networks for graph representation learning, where the structural information is reflected by the receptive field of neurons. Unlike graph neural networks that restrict the information exchange between immediate neighborhood, we propose a new model, known as Graph Transformer, that uses explicit relation encoding and allows direct communication between two distant nodes. It provides a more efficient way for global graph structure modeling. Experiments on the applications of text generation from Abstract Meaning Representation (AMR) and syntax-based neural machine translation show the superiority of our proposed model. Specifically, our model achieves 27.4 BLEU on LDC2015E86 and 29.7 BLEU on LDC2017T10 for AMR-to-text generation, outperforming the state-of-the-art results by up to 2.2 points. On the syntax-based translation tasks, our model establishes new single-model state-of-the-art BLEU scores, 21.3 for English-to-German and 14.1 for English-to-Czech, improving over the existing best results, including ensembles, by over 1 BLEU.

scholarly journals Graph convolutional networks: a comprehensive review

2019 ◽  
Vol 6 (1) ◽  
Author(s):  
Si Zhang ◽  
Hanghang Tong ◽  
Jiejun Xu ◽  
Ross Maciejewski
Keyword(s):  
Neural Networks ◽  
Deep Learning ◽  
Network Models ◽  
Representation Learning ◽  
Superior Performance ◽  
Learning Models ◽  
Convolutional Network ◽  
Comprehensive Review ◽  
Convolutional Networks ◽  
Graph Neural Networks

Abstract Graphs naturally appear in numerous application domains, ranging from social analysis, bioinformatics to computer vision. The unique capability of graphs enables capturing the structural relations among data, and thus allows to harvest more insights compared to analyzing data in isolation. However, it is often very challenging to solve the learning problems on graphs, because (1) many types of data are not originally structured as graphs, such as images and text data, and (2) for graph-structured data, the underlying connectivity patterns are often complex and diverse. On the other hand, the representation learning has achieved great successes in many areas. Thereby, a potential solution is to learn the representation of graphs in a low-dimensional Euclidean space, such that the graph properties can be preserved. Although tremendous efforts have been made to address the graph representation learning problem, many of them still suffer from their shallow learning mechanisms. Deep learning models on graphs (e.g., graph neural networks) have recently emerged in machine learning and other related areas, and demonstrated the superior performance in various problems. In this survey, despite numerous types of graph neural networks, we conduct a comprehensive review specifically on the emerging field of graph convolutional networks, which is one of the most prominent graph deep learning models. First, we group the existing graph convolutional network models into two categories based on the types of convolutions and highlight some graph convolutional network models in details. Then, we categorize different graph convolutional networks according to the areas of their applications. Finally, we present several open challenges in this area and discuss potential directions for future research.

scholarly journals Graph Entropy Guided Node Embedding Dimension Selection for Graph Neural Networks

2021 ◽  
Author(s):  
Gongxu Luo ◽  
Jianxin Li ◽  
Hao Peng ◽  
Carl Yang ◽  
Lichao Sun ◽  
...  
Keyword(s):  
Neural Networks ◽  
Fundamental Problem ◽  
Representation Learning ◽  
Graph Representation ◽  
Basic Unit ◽  
Order Structure ◽  
Great Success ◽  
Embedding Dimension ◽  
Minimum Entropy ◽  
Graph Neural Networks

Graph representation learning has achieved great success in many areas, including e-commerce, chemistry, biology, etc. However, the fundamental problem of choosing the appropriate dimension of node embedding for a given graph still remains unsolved. The commonly used strategies for Node Embedding Dimension Selection (NEDS) based on grid search or empirical knowledge suffer from heavy computation and poor model performance. In this paper, we revisit NEDS from the perspective of minimum entropy principle. Subsequently, we propose a novel Minimum Graph Entropy (MinGE) algorithm for NEDS with graph data. To be specific, MinGE considers both feature entropy and structure entropy on graphs, which are carefully designed according to the characteristics of the rich information in them. The feature entropy, which assumes the embeddings of adjacent nodes to be more similar, connects node features and link topology on graphs. The structure entropy takes the normalized degree as basic unit to further measure the higher-order structure of graphs. Based on them, we design MinGE to directly calculate the ideal node embedding dimension for any graph. Finally, comprehensive experiments with popular Graph Neural Networks (GNNs) on benchmark datasets demonstrate the effectiveness and generalizability of our proposed MinGE.

scholarly journals GraLSP: Graph Neural Networks with Local Structural Patterns

2020 ◽  
Vol 34 (04) ◽  
pp. 4361-4368
Author(s):  
Yilun Jin ◽  
Guojie Song ◽  
Chuan Shi
Keyword(s):  
Neural Networks ◽  
Representation Learning ◽  
Structural Features ◽  
Graph Representation ◽  
Great Success ◽  
Structural Patterns ◽  
Multiple Datasets ◽  
Local Graph ◽  
Graph Neural Networks ◽  
The Impact

It is not until recently that graph neural networks (GNNs) are adopted to perform graph representation learning, among which, those based on the aggregation of features within the neighborhood of a node achieved great success. However, despite such achievements, GNNs illustrate defects in identifying some common structural patterns which, unfortunately, play significant roles in various network phenomena. In this paper, we propose GraLSP, a GNN framework which explicitly incorporates local structural patterns into the neighborhood aggregation through random anonymous walks. Specifically, we capture local graph structures via random anonymous walks, powerful and flexible tools that represent structural patterns. The walks are then fed into the feature aggregation, where we design various mechanisms to address the impact of structural features, including adaptive receptive radius, attention and amplification. In addition, we design objectives that capture similarities between structures and are optimized jointly with node proximity objectives. With the adequate leverage of structural patterns, our model is able to outperform competitive counterparts in various prediction tasks in multiple datasets.

scholarly journals Improving Attention Mechanism in Graph Neural Networks via Cardinality Preservation

2020 ◽  
Author(s):  
Shuo Zhang ◽  
Lei Xie
Keyword(s):  
Neural Networks ◽  
Theoretical Analysis ◽  
Message Passing ◽  
Representation Learning ◽  
Attention Mechanism ◽  
Structured Data ◽  
Clear Understanding ◽  
Graph Classification ◽  
Competitive Performance ◽  
Graph Neural Networks

Graph Neural Networks (GNNs) are powerful for the representation learning of graph-structured data. Most of the GNNs use a message-passing scheme, where the embedding of a node is iteratively updated by aggregating the information from its neighbors. To achieve a better expressive capability of node influences, attention mechanism has grown to be popular to assign trainable weights to the nodes in aggregation. Though the attention-based GNNs have achieved remarkable results in various tasks, a clear understanding of their discriminative capacities is missing. In this work, we present a theoretical analysis of the representational properties of the GNN that adopts the attention mechanism as an aggregator. Our analysis determines all cases when those attention-based GNNs can always fail to distinguish certain distinct structures. Those cases appear due to the ignorance of cardinality information in attention-based aggregation. To improve the performance of attention-based GNNs, we propose cardinality preserved attention (CPA) models that can be applied to any kind of attention mechanisms. Our experiments on node and graph classification confirm our theoretical analysis and show the competitive performance of our CPA models. The code is available online: https://github.com/zetayue/CPA.

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