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Graph-based molecular Pareto optimisation
Computer-assisted design of small molecules has experienced a resurgence in academic and industrial interest due to the widespread use of data-driven techniques such as deep generative models. While the ability to generate molecules that fulfil required chemical properties is encouraging, the use of...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society of Chemistry
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9241971/ https://www.ncbi.nlm.nih.gov/pubmed/35872811 http://dx.doi.org/10.1039/d2sc00821a |