Selecting molecules with diverse structures and properties by maximizing submodular functions of descriptors learned with graph neural networks

Jan 21, 2022·
Tomohiro Nakamura
,
Shinsaku Sakaue
,
Kaito Fujii
,
Yu Harabuchi
,
Satoshi Maeda
,
Satoru Iwata
· 0 min read
Type
Publication
Scientific Reports