Anubis: Bayesian optimization with unknown feasibility constraints for scientific experimentation
Riley J. Hickman, Gary Tom, Yunheng Zou, Matteo Aldeghi, Alán Aspuru‐Guzik
Abstract
Model-based optimization strategies, such as Bayesian optimization (BO), have been deployed across the natural sciences in design and discovery campaigns due to their sample efficiency and flexibility.
Topics & Concepts
Bayesian optimizationFlexibility (engineering)Bayesian probabilityComputer scienceSample (material)Artificial intelligenceMathematicsStatisticsChemistryChromatographyStatistics Education and MethodologiesAdvanced Multi-Objective Optimization Algorithms