Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits. - Mikolaj Sacha; Mikolaj Blaz; Piotr Byrski; Pawel Wlodarczyk-Pruszynski; Stanislaw Jastrzebski (CoRR, 2020)

RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design. - Cheng-Hao Liu; Maksym Korablyov; Stanislaw Jastrzebski; Pawel Wlodarczyk-Pruszynski; Yoshua Bengio; Marwin H. S. Segler (CoRR, 2020)

Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits. - Mikolaj Sacha; Mikolaj Blaz; Piotr Byrski; Pawel Dabrowski-Tumanski; Mikolaj Chrominski; Rafal Loska; Pawel Wlodarczyk-Pruszynski; Stanislaw Jastrzebski (J. Chem. Inf. Model., 2021)

RetroGNN: Fast Estimation of Synthesizability for Virtual Screening and De Novo Design by Learning from Slow Retrosynthesis Software. - Cheng-Hao Liu; Maksym Korablyov; Stanislaw Jastrzebski; Pawel Wlodarczyk-Pruszynski; Yoshua Bengio; Marwin H. S. Segler (J. Chem. Inf. Model., 2022)