Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug Discovery. - Yasmine Nahal; Markus Heinonen; Mikhail Kabeshov; Jon Paul Janet; Eva Nittinger; Ola Engkvist; Samuel Kaski (AIDD@ICANN, 2024)

Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation. - Thomas Löhr; Michael Dodds; Lili Cao; Mikhail Kabeshov; Michele Assante; Jon Paul Janet; Marco Klähn; Ola Engkvist (CoRR, 2024)

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)

QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design. - Lewis H. Mervin; Alexey Voronov; Mikhail Kabeshov; Ola Engkvist (J. Chem. Inf. Model., 2024)

Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis. - Annie M. Westerlund; Siva Manohar Koki; Supriya Kancharla; Alessandro Tibo; Lakshidaa Saigiridharan; Mikhail Kabeshov; Rocío Mercado; Samuel Genheden (J. Chem. Inf. Model., 2024)

When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges. - Varvara Voinarovska; Mikhail Kabeshov; Dmytro Dudenko; Samuel Genheden; Igor V. Tetko (J. Chem. Inf. Model., 2024)

Metis: a python-based user interface to collect expert feedback for generative chemistry models. - Janosch Menke; Yasmine Nahal; Esben Jannik Bjerrum; Mikhail Kabeshov; Samuel Kaski; Ola Engkvist (J. Cheminformatics, 2024)

Human-in-the-loop active learning for goal-oriented molecule generation. - Yasmine Nahal; Janosch Menke; Julien Martinelli; Markus Heinonen; Mikhail Kabeshov; Jon Paul Janet; Eva Nittinger; Ola Engkvist; Samuel Kaski (J. Cheminformatics, 2024)