Directed message passing neural network (D-MPNN) with graph edge attention (GEA) for property prediction of biofuel-relevant species

Directed message passing neural network (D-MPNN) with graph edge attention (GEA) for property prediction of biofuel-relevant species

Predictive models based on graph neural network (GNN) have attracted increasing interest in quantitative structure-property relation (QSPR) modeling of organic species including biofuel components in recent years. For the task of property prediction of biofuel-relevant species, the present work appl...

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Bibliographic Details
Main Authors: Xu Han, Ming Jia, Yachao Chang, Yaopeng Li, Shaohua Wu
Format: Article
Language:English
Published: Elsevier 2022-11-01
Series:Energy and AI
Subjects:
Deep learning
Biofuel
Quantitative structure-property relation
Machine learning
Molecules
Graph neural network
Online Access:http://www.sciencedirect.com/science/article/pii/S2666546822000477

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http://www.sciencedirect.com/science/article/pii/S2666546822000477

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