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Selecting molecules with diverse structures and properties by maximizing submodular functions of descriptors learned with graph neural networks
Selecting diverse molecules from unexplored areas of chemical space is one of the most important tasks for discovering novel molecules and reactions. This paper proposes a new approach for selecting a subset of diverse molecules from a given molecular list by using two existing techniques studied in...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8782878/ https://www.ncbi.nlm.nih.gov/pubmed/35064170 http://dx.doi.org/10.1038/s41598-022-04967-9 |