Leveraging Quantum Mechanical Properties to Predict Solvent Effects on Large Drug-Like Molecules. - Mathias Hilfiker; Leonardo Medrano Sandonas; Marco Klähn; Ola Engkvist; Alexandre Tkatchenko (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)