A transformer based generative chemical language AI model for structural elucidation of organic compounds
Abstract For over half a century, computer-aided structural elucidation systems (CASE) for organic compounds have relied on complex expert systems with explicitly programmed algorithms. These systems are often computationally inefficient for complex compounds due to the vast chemical structural spac...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2025-07-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-025-01016-1 |
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