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cs.LG2026
Bayesian Optimization for Mixed-Variable Problems in the Natural Sciences
Yuhao Zhang, Ti John, Matthias Stosiek +1
Optimizing expensive black-box objectives over mixed search spaces is a common challenge across the natural sciences. Bayesian optimization (BO) offers sample-efficient strategies…
cs.LG2024
Active Learning of Molecular Data for Task-Specific Objectives
Kunal Ghosh, Milica Todorović, Aki Vehtari +1
Active learning (AL) has shown promise for being a particularly data-efficient machine learning approach. Yet, its performance depends on the application and it is not clear when A…