Multi-order graph attention network for water solubility prediction and interpretation
Abstract The water solubility of molecules is one of the most important properties in various chemical and medical research fields. Recently, machine learning-based methods for predicting molecular properties, including water solubility, have been extensively studied due to the advantage of effectiv...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-03-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-022-25701-5 |