Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation. - Ryan-Rhys Griffiths; Miguel Garcia-Ortegon; Alexander A. Aldrick; Alpha A. Lee (CoRR, 2019)

Conditional Neural Processes for Molecules. - Miguel Garcia-Ortegon; Andreas Bender 002; Sergio Bacallado (CoRR, 2022)

DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design. - Miguel García-Ortegón; Gregor N. C. Simm; Austin J. Tripp; José Miguel Hernández-Lobato; Andreas Bender 002; Sergio Bacallado (J. Chem. Inf. Model., 2022)

Achieving robustness to aleatoric uncertainty with heteroscedastic Bayesian optimisation. - Ryan-Rhys Griffiths; Alexander A. Aldrick; Miguel Garcia-Ortegon; Vidhi Lalchand; Alpha A. Lee (Mach. Learn. Sci. Technol., 2022)

Insights into Drug Cardiotoxicity from Biological and Chemical Data: The First Public Classifiers for FDA Drug-Induced Cardiotoxicity Rank. - Srijit Seal; Ola Spjuth; Layla Hosseini-Gerami; Miguel García-Ortegón; Shantanu Singh; Andreas Bender 002; Anne E. Carpenter (J. Chem. Inf. Model., 2024)

Graph neural processes for molecules: an evaluation on docking scores and strategies to improve generalization. - Miguel García-Ortegón; Srijit Seal; Carl Rasmussen; Andreas Bender 002; Sergio Bacallado (J. Cheminformatics, 2024)