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Bayesian optimization with known experimental and design constraints for chemistry applications.
Riley J. Hickman
Matteo Aldeghi
Florian Häse
Alán Aspuru-Guzik
Published in:
CoRR (2022)
Keyphrases
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constrained optimization
case study
real world
optimal design
optimization problems
constraint satisfaction
computer aided
experimental design
engineering design
optimization criteria
design space
design decisions
posterior distribution
posterior probability
global optimization
design process
maximum likelihood