Exploring Bayesian Optimization and Its Application to Pseudopotential Optimization

by Dr Jusong Yu (PSI/LMS)

Wednesday 19 Feb 2025, 15:00 → 16:00 Europe/Zurich

OVGA/200

Bayesian optimization has emerged as a powerful strategy for solving complex optimization problems when direct gradient information is unavailable or when objective evaluations are expensive. This talk provides a concise introduction to the theoretical foundations of Bayesian optimization, illustrates its superiority in various problem settings, and explores how it can be leveraged to optimize pseudopotentials for plane-wave DFT.