Comprehensive Study on Molecular Supervised Learning with Graph Neural Networks

2020 ◽  
Vol 60 (12) ◽  
pp. 5936-5945
Author(s):  
Doyeong Hwang ◽  
Soojung Yang ◽  
Yongchan Kwon ◽  
Kyung Hoon Lee ◽  
Grace Lee ◽  
...  
Keyword(s):  
Neural Networks ◽  
Supervised Learning ◽  
Graph Neural Networks ◽  
Comprehensive Study

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 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.

Graph Neural Networks for Soft Semi-Supervised Learning on Hypergraphs

2021 ◽  
pp. 447-458
Author(s):  
Naganand Yadati ◽  
Tingran Gao ◽  
Shahab Asoodeh ◽  
Partha Talukdar ◽  
Anand Louis
Keyword(s):  
Neural Networks ◽  
Supervised Learning ◽  
Graph Neural Networks

Graph Neural Networks for Prediction of Fuel Ignition Quality

2020 ◽  
Author(s):  
Artur Schweidtmann ◽  
Jan Rittig ◽  
Andrea König ◽  
Martin Grohe ◽  
Alexander Mitsos ◽  
...  
Keyword(s):  
Neural Networks ◽  
Octane Number ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Graph Representation ◽  
Structure Property ◽  
Oxygenated Hydrocarbons ◽  
Physico Chemical ◽  
Ignition Quality ◽  
Graph Neural Networks

<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>

Conversational Emotion Recognition Using Self-Attention Mechanisms and Graph Neural Networks

2020 ◽  
Author(s):  
Zheng Lian ◽  
Jianhua Tao ◽  
Bin Liu ◽  
Jian Huang ◽  
Zhanlei Yang ◽  
...  
Keyword(s):  
Neural Networks ◽  
Emotion Recognition ◽  
Graph Neural Networks

Search for the Global Extremum Using the Correlation Indicator for Neural Networks Supervised Learning

2020 ◽  
Vol 46 (8) ◽  
pp. 609-618
Author(s):  
N. Vershkov ◽  
M. Babenko ◽  
V. Kuchukov ◽  
N. Kuchukova
Keyword(s):  
Neural Networks ◽  
Supervised Learning ◽  
Global Extremum
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