Growing strings in a chemical reaction space for searching retrosynthesis pathways
Abstract Machine learning algorithms have shown great accuracy in predicting chemical reaction outcomes and retrosyntheses. However, designing synthesis pathways remains challenging for existing machine learning models which are trained for single-step prediction. In this manuscript, we propose to r...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-05-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-024-01290-x |