Single-step retrosynthesis prediction via multitask graph representation learning
Abstract Inferring appropriate synthesis reaction (i.e., retrosynthesis) routes for newly designed molecules is vital. Recently, computational methods have produced promising single-step retrosynthesis predictions. However, template-based methods are limited by the known synthesis templates; templat...
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| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-01-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-025-56062-y |
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