Extended study on atomic featurization in graph neural networks for molecular property prediction
Abstract 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 grap...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2023-09-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-023-00751-7 |