Multi-fidelity Bayesian optimization of covalent organic frameworks for xenon/krypton separations
Nickolas Gantzler, Aryan Deshwal, Janardhan Rao Doppa, Cory M. Simon
Abstract
We employ multi-fidelity Bayesian optimization to search a large candidate set of covalent organic frameworks (COFs) for the one with the largest [simulated] equilibrium adsorptive selectivity for xenon (Xe) over krypton (Kr) at room temperature.
Topics & Concepts
KryptonXenonBayesian optimizationFidelityCovalent organic frameworkBayesian probabilityCovalent bondSet (abstract data type)High fidelityComputer scienceMaterials scienceChemistryPhysicsArtificial intelligenceOrganic chemistryAcousticsTelecommunicationsProgramming languageCovalent Organic Framework ApplicationsMetal-Organic Frameworks: Synthesis and ApplicationsCatalytic Processes in Materials Science