Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations

• DOI: 10.1039/c8sc04175j
• Publication Date: 2018-11-19T09:05:31Z
• Authors: Robin Winter; Floriane Montanari; Frank Noé; Djork-Arné Clevert
• Keywords: 0301 basic medicine; Chemistry; molecular descriptors; 0303 health sciences; 03 medical and health sciences; chemical representations; machine learning; 000 Informatik, Informationswissenschaft, allgemeine Werke::000 Informatik, Wissen, Systeme::004 Datenverarbeitung; Informatik; 540; 500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften; 004

Translation between semantically equivalent but syntactically different line notations of molecular structures compresses meaningful information into a continuous descriptor.