Optimizing chemical reaction parameters is an expensive optimization problem. Each experiment takes a long time and the raw materials are expensive. High-throughput methods combined with the parallel Efficient Global ...Optimizing chemical reaction parameters is an expensive optimization problem. Each experiment takes a long time and the raw materials are expensive. High-throughput methods combined with the parallel Efficient Global Optimization algorithm can effectively improve the efficiency of the search for optimal chemical reaction parameters. In this paper, we propose a multi-objective populated expectation improvement criterion for providing multiple near-optimal solutions in high-throughput chemical reaction optimization. An l-NSGA2, employing the Pseudo-power transformation method, is utilized to maximize the expected improvement acquisition function, resulting in a Pareto solution set comprising multiple designs. The approximation of the cost function can be calculated by the ensemble Gaussian process model, which greatly reduces the cost of the exact Gaussian process model. The proposed optimization method was tested on a SNAr benchmark problem. The results show that compared with the previous high-throughput experimental methods, our method can reduce the number of experiments by almost half. At the same time, it theoretically enhances temporal and spatial yields while minimizing by-product formation, potentially guiding real chemical reaction optimization.展开更多
The Efficient Global Optimization(EGO)algorithm has been widely used in the numerical design optimization of engineering systems.However,the need for an uncertainty estimator limits the selection of a surrogate model....The Efficient Global Optimization(EGO)algorithm has been widely used in the numerical design optimization of engineering systems.However,the need for an uncertainty estimator limits the selection of a surrogate model.In this paper,a Sequential Ensemble Optimization(SEO)algorithm based on the ensemble model is proposed.In the proposed algorithm,there is no limitation on the selection of an individual surrogate model.Specifically,the SEO is built based on the EGO by extending the EGO algorithm so that it can be used in combination with the ensemble model.Also,a new uncertainty estimator for any surrogate model named the General Uncertainty Estimator(GUE)is proposed.The performance of the proposed SEO algorithm is verified by the simulations using ten well-known mathematical functions with varying dimensions.The results show that the proposed SEO algorithm performs better than the traditional EGO algorithm in terms of both the final optimization results and the convergence rate.Further,the proposed algorithm is applied to the global optimization control for turbo-fan engine acceleration schedule design.展开更多
基金the Nature Foundation(Basic Research)Special Project of Shenyang(22-315-6-20)Liaoning Province Artificial Intelligence Innovation and Development Program Project(2023JH26/10300014)Basic Research Program of Shenyang Institute of Automation,Chinese Academy of Sciences(2023JC2K03).
文摘Optimizing chemical reaction parameters is an expensive optimization problem. Each experiment takes a long time and the raw materials are expensive. High-throughput methods combined with the parallel Efficient Global Optimization algorithm can effectively improve the efficiency of the search for optimal chemical reaction parameters. In this paper, we propose a multi-objective populated expectation improvement criterion for providing multiple near-optimal solutions in high-throughput chemical reaction optimization. An l-NSGA2, employing the Pseudo-power transformation method, is utilized to maximize the expected improvement acquisition function, resulting in a Pareto solution set comprising multiple designs. The approximation of the cost function can be calculated by the ensemble Gaussian process model, which greatly reduces the cost of the exact Gaussian process model. The proposed optimization method was tested on a SNAr benchmark problem. The results show that compared with the previous high-throughput experimental methods, our method can reduce the number of experiments by almost half. At the same time, it theoretically enhances temporal and spatial yields while minimizing by-product formation, potentially guiding real chemical reaction optimization.
基金the financial support of the National Natural Science Foundation of China(Nos.52076180,51876176 and 51906204)National Science and Technology Major Project,China(No.2017-I0001-0001)。
文摘The Efficient Global Optimization(EGO)algorithm has been widely used in the numerical design optimization of engineering systems.However,the need for an uncertainty estimator limits the selection of a surrogate model.In this paper,a Sequential Ensemble Optimization(SEO)algorithm based on the ensemble model is proposed.In the proposed algorithm,there is no limitation on the selection of an individual surrogate model.Specifically,the SEO is built based on the EGO by extending the EGO algorithm so that it can be used in combination with the ensemble model.Also,a new uncertainty estimator for any surrogate model named the General Uncertainty Estimator(GUE)is proposed.The performance of the proposed SEO algorithm is verified by the simulations using ten well-known mathematical functions with varying dimensions.The results show that the proposed SEO algorithm performs better than the traditional EGO algorithm in terms of both the final optimization results and the convergence rate.Further,the proposed algorithm is applied to the global optimization control for turbo-fan engine acceleration schedule design.
