Hybridization of SMILES and chemical-environment-aware tokens to improve performance of molecular structure generation
Abstract The Simplified Molecular Input Line Entry System (SMILES) is one of the most widely adopted molecular representations. However, SMILES notation suffers from limited token diversity and a lack of chemical information within individual tokens. To address these limitations while maintaining it...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-05-01
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| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-025-01890-7 |
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