Molecular optimization by capturing chemist's intuition using deep neural networks. - Jiazhen He; Huifang You; Emil Sandström; Eva Nittinger; Esben Jannik Bjerrum; Christian Tyrchan; Werngard Czechtizky; Ola Engkvist (J. Cheminformatics, 2021)

Transformer-based molecular optimization beyond matched molecular pairs. - Jiazhen He; Eva Nittinger; Christian Tyrchan; Werngard Czechtizky; Atanas Patronov; Esben Jannik Bjerrum; Ola Engkvist (J. Cheminformatics, 2022)

PepINVENT: Generative peptide design beyond the natural amino acids. - Gökçe Geylan; Jon Paul Janet; Alessandro Tibo; Jiazhen He; Atanas Patronov; Mikhail Kabeshov; Florian David; Werngard Czechtizky; Ola Engkvist; Leonardo De Maria (CoRR, 2024)

Evaluation of reinforcement learning in transformer-based molecular design. - Jiazhen He; Alessandro Tibo; Jon Paul Janet; Eva Nittinger; Christian Tyrchan; Werngard Czechtizky; Ola Engkvist (J. Cheminformatics, 2024)

AI-Augmented R-Group Exploration in Medicinal Chemistry. - Hongtao Zhao; Karolina Kwapien; Eva Nittinger; Christian Tyrchan; Magnus Nilsson; Susanne Berglund; Werngard Czechtizky (J. Chem. Inf. Model., 2025)