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...

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Detalles Bibliográficos
Autores principales: Nakamura, Tomohiro, Sakaue, Shinsaku, Fujii, Kaito, Harabuchi, Yu, Maeda, Satoshi, Iwata, Satoru
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
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

Internet

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

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