Bayesian optimisation for additive screening and yield improvements – beyond one-hot encoding
Bojana Ranković, Ryan‐Rhys Griffiths, Henry B. Moss, Philippe Schwaller
Abstract
Cost-effective Bayesian optimisation screening of 720 additives on four complex reactions, achieving substantial yield improvements over baselines using chemical reaction representations beyond one-hot encoding.
Topics & Concepts
Encoding (memory)Yield (engineering)Bayesian probabilityComputer scienceBiochemical engineeringMachine learningArtificial intelligenceEngineeringMaterials scienceMetallurgyMachine Learning in Materials ScienceAdvanced biosensing and bioanalysis techniquesAdvanced Photocatalysis Techniques