Precise atom-to-atom mapping for organic reactions via human-in-the-loop machine learning
Abstract Atom-to-atom mapping (AAM) is a task of identifying the position of each atom in the molecules before and after a chemical reaction, which is important for understanding the reaction mechanism. As more machine learning (ML) models were developed for retrosynthesis and reaction outcome predi...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-03-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-024-46364-y |