de Finetti Priors using Markov chain Monte Carlo computations. - Sergio Bacallado; Persi Diaconis; Susan P. Holmes (Stat. Comput., 2015)

Sequential Matrix Completion. - Annie Marsden; Sergio Bacallado (CoRR, 2017)

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)

Tanimoto Random Features for Scalable Molecular Machine Learning. - Austin Tripp; Sergio Bacallado; Sukriti Singh; José Miguel Hernández-Lobato (NeurIPS, 2023)

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)