Cheng-Hao Liu, Maksym Korablyov, Stanislaw Jastrzebski, Pawel Wlodarczyk-Pruszynski, Yoshua Bengio, Marwin H. S. Segler. RetroGNN: Fast Estimation of Synthesizability for Virtual Screening and De Novo Design by Learning from Slow Retrosynthesis Software. Journal of Chemical Information and Computer Sciences, 62(10):2293-2300, 2022. [doi]
Abstract is missing.