3 papers
cs.LG2026
BOAT: Navigating the Sea of In Silico Predictors for Antibody Design via Multi-Objective Bayesian Optimization
Jackie Rao, Ferran Gonzalez Hernandez, Leon Gerard +1
Antibody lead optimization is inherently a multi-objective challenge in drug discovery. Achieving a balance between different drug-like properties is crucial for the development of…
stat.ML2025
A Dictionary of Closed-Form Kernel Mean Embeddings
François-Xavier Briol, Alexandra Gessner, Toni Karvonen +1
Kernel mean embeddings -- integrals of a kernel with respect to a probability distribution -- are essential in Bayesian quadrature, but also widely used in other computational tool…
cs.LG2024
Active learning for affinity prediction of antibodies
Alexandra Gessner, Sebastian W. Ober, Owen Vickery +2
The primary objective of most lead optimization campaigns is to enhance the binding affinity of ligands. For large molecules such as antibodies, identifying mutations that enhance…