Machine-Learning Energy Gaps of Porphyrins with Molecular Graph Representations.

Li, Zheng; Omidvar, Noushin; Chin, Wei Shan; Robb, Esther; Morris, Amanda; Achenie, Luke; Xin, Hongliang.
J Phys Chem A; 122(18): 4571-4578, 2018 May 10.
Artigo em Inglês | MEDLINE | ID: mdl-29688014