Multi-objective <i>de novo</i> molecular design of organic structure-directing agents for zeolites using nature-inspired ant colony optimization
Koki Muraoka, Watcharop Chaikittisilp, Tatsuya Okubo
Abstract
prediction methodology that can speed up the trial-and-error cycle in the search for less expensive OSDAs is desired. This study utilized a nature-inspired ant colony optimization method to predict physicochemically and/or economically preferable OSDAs, while also taking molecular similarity and heuristics of zeolite synthesis into consideration. The prediction results included experimentally known OSDAs, candidates having structures closely related to known OSDAs, and novel ones, suggesting the applicability of this approach.
Topics & Concepts
Organic moleculesZeoliteAnt colony optimization algorithmsCrystallizationANTMoleculeChemical spaceComputer scienceBiochemical engineeringChemistryNanotechnologyCombinatorial chemistryMaterials scienceArtificial intelligenceOrganic chemistryEngineeringBiochemistryCatalysisDrug discoveryComputer networkZeolite Catalysis and SynthesisCatalysis and Hydrodesulfurization StudiesMesoporous Materials and Catalysis