De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models. - Sara Romeo Atance; Juan Viguera Diez; Ola Engkvist; Simon Olsson; Rocío Mercado (J. Chem. Inf. Model., 2022)

Generation of conformational ensembles of small molecules via surrogate model-assisted molecular dynamics. - Juan Viguera Diez; Sara Romeo Atance; Ola Engkvist; Simon Olsson (Mach. Learn. Sci. Technol., 2024)