2 papers
cs.LG2026
Bayesian Optimization of Partially Known Systems using Hybrid Models
Eike Cramer, Luis Kutschat, Oliver Stollenwerk +2
Bayesian optimization (BO) has gained attention as an efficient algorithm for black-box optimization of expensive-to-evaluate systems, where the BO algorithm iteratively queries th…
stat.ML2025
Generative Multi-Objective Bayesian Optimization with Scalable Batch Evaluations for Sample-Efficient De Novo Molecular Design
Madhav R. Muthyala, Farshud Sorourifar, Tianhong Tan +2
Designing molecules that must satisfy multiple, often conflicting objectives is a central challenge in molecular discovery. The enormous size of chemical space and the cost of high…