Benchmarking surrogate-based optimisation algorithms on expensive black-box functions

Surrogate algorithms such as Bayesian optimisation are especially designed for black-box optimisation problems with expensive objectives, such as hyperparameter tuning or simulation-based optimisation. In the literature, these algorithms are usually evaluated with synthetic benchmarks which are well established but have no expensive objective...

Multi-objective Bayesian optimisation of a two-step synthesis of p-cymene from crude sulphate turpentine

Production of functional molecules from renewable bio-feedstocks and bio-waste has the potential to significantly reduce the greenhouse gas emissions. However, the development of such processes commonly requires invention and scale-up of highly selective and robust chemistry for complex reaction networks in bio-waste mixtures. We demonstrate...