Inverse mapping of quantum properties to structures for chemical space of small organic molecules
Abstract Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify chemical compounds with tailored properties. While quantum-mechanical (QM) methods, coupled with machine learning, already offer a direct mapping from 3D molecular structu...
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| Autors principals: | , , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Nature Portfolio
2024-07-01
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| Col·lecció: | Nature Communications |
| Accés en línia: | https://doi.org/10.1038/s41467-024-50401-1 |
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