3 papers
cs.LG2025
Return of the Latent Space COWBOYS: Re-thinking the use of VAEs for Bayesian Optimisation of Structured Spaces
Henry B. Moss, Sebastian W. Ober, Tom Diethe
Bayesian optimisation in the latent space of a Variational AutoEncoder (VAE) is a powerful framework for optimisation tasks over complex structured domains, such as the space of sc…
cs.LG2025
Big Batch Bayesian Active Learning by Considering Predictive Probabilities
Sebastian W. Ober, Samuel Power, Tom Diethe +1
We observe that BatchBALD, a popular acquisition function for batch Bayesian active learning for classification, can conflate epistemic and aleatoric uncertainty, leading to subopt…
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…