The effect of chemical representation on active machine learning towards closed-loop optimization
Alexander Pomberger, A. A. Pedrina McCarthy, Asif Iqbal Khan, Simon Sung, Connor J. Taylor, Matthew J. Gaunt, Lucy J. Colwell, D. Walz, Alexei A. Lapkin
Abstract
Multivariate chemical reaction optimization involving catalytic systems is a non-trivial task due to the high number of tuneable parameters and discrete choices.
Topics & Concepts
Closed loopRepresentation (politics)Task (project management)Computer scienceMultivariate statisticsLoop (graph theory)Artificial intelligenceMathematical optimizationMachine learningMathematicsEngineeringControl engineeringCombinatoricsPoliticsSystems engineeringLawPolitical scienceMachine Learning in Materials ScienceComputational Drug Discovery MethodsInnovative Microfluidic and Catalytic Techniques Innovation