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Reactions’descriptors selection and Yield Estimation Using Metaheuristic Algorithms and Voting Ensemble

Computers, Materials & Continua 2022年第3期70卷 4745-4762页

作者： Olutomilayo Olayemi Petinrin Faisal Saeed Xiangtao Li Fahad Ghabban Ka-Chun Wong Department of Computer Science City University of Hong KongKowloon TongHong Kong SAR Information Systems Department College of Computer Science and EngineeringTaibah UniversityTaybaMedina42353Saudi Arabia Hong Kong Institute for Data Science City University of Hong KongKowloon TongHong Kong SAR

Bioactive compounds in plants,which can be synthesized using N-arylationmethods such as the Buchwald-Hartwig reaction,are essential in drug discovery for their pharmacological *** descriptors are necessary for the estimation of yields in these *** study explores ten metaheuristic algorithms for descriptor selection and model a voting ensemble for *** algorithms were evaluated based on computational time and the number of selected *** show that robust performance is obtained with more descriptors,compared to cases where fewer descriptors are *** essential descriptor was deduced based on the frequency of occurrence within the 50 extracted data subsets,and better performance was achieved with the voting ensemble than other algorithms with RMSE of 6.4270 and R^(2) of *** results and deductions from this study can be readily applied in the decision-making process of chemical synthesis by saving the computational cost associated with initial descriptor selection for yield *** ensemble model has also shown robust performance in its yield estimation ability and efficiency.

关键词： Buchwald-Hartwig reaction descriptor selection machine learning metaheuristic algorithm palladium-catalyzed cross-coupling reaction voting ensemble

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