Interpretation of chemical reaction yields with graph neural additive network
Prediction of chemical yields is crucial for exploring untapped chemical reactions and optimizing synthetic pathways for targeted compounds. Recently, graph neural networks have proven successful in achieving high predictive accuracy. However, they remain intrinsically black-box models, offering lim...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2025-01-01
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| Series: | Machine Learning: Science and Technology |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2632-2153/addfaa |
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