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Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking
Graph neural networks (GNNs) have been widely used in molecular property prediction, but explaining their black-box predictions is still a challenge. Most existing explanation methods for GNNs in chemistry focus on attributing model predictions to individual nodes, edges or fragments that are not ne...
| Autores principales: | , , , , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10160109/ https://www.ncbi.nlm.nih.gov/pubmed/37142585 http://dx.doi.org/10.1038/s41467-023-38192-3 |