ABT-MPNN: an atom-bond transformer-based message-passing neural network for molecular property prediction

ABT-MPNN: an atom-bond transformer-based message-passing neural network for molecular property prediction

Abstract Graph convolutional neural networks (GCNs) have been repeatedly shown to have robust capacities for modeling graph data such as small molecules. Message-passing neural networks (MPNNs), a group of GCN variants that can learn and aggregate local information of molecules through iterative mes...

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Bibliographic Details
Main Authors: Chengyou Liu, Yan Sun, Rebecca Davis, Silvia T. Cardona, Pingzhao Hu
Format: Article
Language:English
Published: BMC 2023-02-01
Series:Journal of Cheminformatics
Subjects:
Message-passing neural networks
Attention mechanism
Molecular representations
Atom-bond Transformer message-passing neural network
Molecular property prediction
Biological activity prediction
Online Access:https://doi.org/10.1186/s13321-023-00698-9

Internet

https://doi.org/10.1186/s13321-023-00698-9

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