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ABT-MPNN: an atom-bond transformer-based message-passing neural network for molecular property prediction
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 message-pass...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9968697/ https://www.ncbi.nlm.nih.gov/pubmed/36843022 http://dx.doi.org/10.1186/s13321-023-00698-9 |