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Extended study on atomic featurization in graph neural networks for molecular property prediction
Graph neural networks have recently become a standard method for analyzing chemical compounds. In the field of molecular property prediction, the emphasis is now on designing new model architectures, and the importance of atom featurization is oftentimes belittled. When contrasting two graph neural...
| 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/PMC10507875/ https://www.ncbi.nlm.nih.gov/pubmed/37726841 http://dx.doi.org/10.1186/s13321-023-00751-7 |