Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis. - Alexander Button; Daniel Merk; Jan A. Hiss; Gisbert Schneider (Nat. Mach. Intell., 2019)

Generative molecular design in low data regimes. - Michael Moret; Lukas Friedrich; Francesca Grisoni; Daniel Merk; Gisbert Schneider (Nat. Mach. Intell., 2020)