Prediction of chemical reaction yields with large-scale multi-view pre-training
Abstract Developing machine learning models with high generalization capability for predicting chemical reaction yields is of significant interest and importance. The efficacy of such models depends heavily on the representation of chemical reactions, which has commonly been learned from SMILES or g...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2024-02-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-024-00815-2 |