Improving reaction prediction

Planning chemical syntheses with deep neural networks and symbolic AI

Marwin Segler, Mark P. Waller · Nature · 2018 · 1.9K citations · Full text

Computing, Chemistry, Computer Science +16

Organic synthesis in a modular robotic system driven by a chemical programming language

Sebastian Steiner, Jakob B. Wolf, Stefan Glatzel et al. · Science · 2018 · 644 citations · Full text

Engineering, Chemical Engineering, Medicinal Chemistry +15

Rapid virtual screening of enantioselective catalysts using CatVS

Anthony R. Rosales, Jessica Wahlers, Elaine Limé et al. · Nature Catalysis · 2018 · 146 citations

Engineering, Chemical Engineering, Chemistry +14

Host–Guest-Induced Electron Transfer Triggers Radical-Cation Catalysis

Rebecca L. Spicer, Tom A. Young, Fernanda Duarte et al. · Journal of the American Chemical Society · 2020 · 112 citations

Natural Sciences, Chemical Engineering, Chemistry +17

International chemical identifier for reactions (RInChI)

Guenter Grethe, Gerd Blanke, Hans Kraut et al. · Journal of Cheminformatics · 2018 · 51 citations · Full text

Natural Sciences, Chemistry, Chemical Kinetics +11