Exhaustive local chemical space exploration using a transformer model
Abstract How many near-neighbors does a molecule have? This fundamental question in chemistry is crucial for molecular optimization problems under the similarity principle assumption. Generative models can sample molecules from a vast chemical space but lack explicit knowledge about molecular simila...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-08-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-024-51672-4 |