Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study. - Morgan C. Thomas; Robert T. Smith; Noel M. O'Boyle; Chris de Graaf; Andreas Bender 002 (J. Cheminformatics, 2021)

Re-evaluating sample efficiency in de novo molecule generation. - Morgan C. Thomas; Noel M. O'Boyle; Andreas Bender 002; Chris de Graaf (CoRR, 2022)

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation. - Morgan C. Thomas; Noel M. O'Boyle; Andreas Bender 002; Chris de Graaf (J. Cheminformatics, 2022)

On the difficulty of validating molecular generative models realistically: a case study on public and proprietary data. - Koichi Handa; Morgan C. Thomas; Michiharu Kageyama; Takeshi Iijima; Andreas Bender 002 (J. Cheminformatics, 2023)

MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design. - Morgan C. Thomas; Noel M. O'Boyle; Andreas Bender 002; Chris de Graaf (J. Cheminformatics, 2024)