An In-depth Analysis of Graph Neural Networks for Semi-supervised Learning

Author(s):  
Yuyan Chen ◽  
Sen Hu ◽  
Lei Zou
2021 ◽  
Author(s):  
Sayan Nag

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.


Author(s):  
Pengyong Li ◽  
Jun Wang ◽  
Ziliang Li ◽  
Yixuan Qiao ◽  
Xianggen Liu ◽  
...  

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.


2022 ◽  
Vol 54 (9) ◽  
pp. 1-38
Author(s):  
Sergi Abadal ◽  
Akshay Jain ◽  
Robert Guirado ◽  
Jorge López-Alonso ◽  
Eduard Alarcón

Graph Neural Networks (GNNs) have exploded onto the machine learning scene in recent years owing to their capability to model and learn from graph-structured data. Such an ability has strong implications in a wide variety of fields whose data are inherently relational, for which conventional neural networks do not perform well. Indeed, as recent reviews can attest, research in the area of GNNs has grown rapidly and has lead to the development of a variety of GNN algorithm variants as well as to the exploration of ground-breaking applications in chemistry, neurology, electronics, or communication networks, among others. At the current stage research, however, the efficient processing of GNNs is still an open challenge for several reasons. Besides of their novelty, GNNs are hard to compute due to their dependence on the input graph, their combination of dense and very sparse operations, or the need to scale to huge graphs in some applications. In this context, this article aims to make two main contributions. On the one hand, a review of the field of GNNs is presented from the perspective of computing. This includes a brief tutorial on the GNN fundamentals, an overview of the evolution of the field in the last decade, and a summary of operations carried out in the multiple phases of different GNN algorithm variants. On the other hand, an in-depth analysis of current software and hardware acceleration schemes is provided, from which a hardware-software, graph-aware, and communication-centric vision for GNN accelerators is distilled.


2020 ◽  
Vol 60 (12) ◽  
pp. 5936-5945
Author(s):  
Doyeong Hwang ◽  
Soojung Yang ◽  
Yongchan Kwon ◽  
Kyung Hoon Lee ◽  
Grace Lee ◽  
...  

2020 ◽  
Author(s):  
Artur Schweidtmann ◽  
Jan Rittig ◽  
Andrea König ◽  
Martin Grohe ◽  
Alexander Mitsos ◽  
...  

<div>Prediction of combustion-related properties of (oxygenated) hydrocarbons is an important and challenging task for which quantitative structure-property relationship (QSPR) models are frequently employed. Recently, a machine learning method, graph neural networks (GNNs), has shown promising results for the prediction of structure-property relationships. GNNs utilize a graph representation of molecules, where atoms correspond to nodes and bonds to edges containing information about the molecular structure. More specifically, GNNs learn physico-chemical properties as a function of the molecular graph in a supervised learning setup using a backpropagation algorithm. This end-to-end learning approach eliminates the need for selection of molecular descriptors or structural groups, as it learns optimal fingerprints through graph convolutions and maps the fingerprints to the physico-chemical properties by deep learning. We develop GNN models for predicting three fuel ignition quality indicators, i.e., the derived cetane number (DCN), the research octane number (RON), and the motor octane number (MON), of oxygenated and non-oxygenated hydrocarbons. In light of limited experimental data in the order of hundreds, we propose a combination of multi-task learning, transfer learning, and ensemble learning. The results show competitive performance of the proposed GNN approach compared to state-of-the-art QSPR models making it a promising field for future research. The prediction tool is available via a web front-end at www.avt.rwth-aachen.de/gnn.</div>


2020 ◽  
Author(s):  
Zheng Lian ◽  
Jianhua Tao ◽  
Bin Liu ◽  
Jian Huang ◽  
Zhanlei Yang ◽  
...  

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