To rationalize the design of D-π-A type organic small-molecule nonlinear optical materials,a theory guided machine learning framework is constructed.Such an approach is based on the recognition that the optical prope...To rationalize the design of D-π-A type organic small-molecule nonlinear optical materials,a theory guided machine learning framework is constructed.Such an approach is based on the recognition that the optical property of the molecule is predictable upon accumulating the contribution of each component,which is in line with the concept of group contribution method in thermodynamics.To realize this,a Lewis-mode group contribution method(LGC)has been developed in this work,which is combined with the multistage Bayesian neural network and the evolutionary algorithm to constitute an interactive framework(LGC-msBNN-EA).Thus,different optical properties of molecules are afforded accurately and efficientlyby using only a small data set for training.Moreover,by employing the EA model designed specifically for LGC,structural search is well achievable.The origins of the satisfying performance of the framework are discussed in detail.Considering that such a framework combines chemical principles and data-driven tools,most likely,it will be proven to be rational and efficient to complete mission regarding structure design in related fields.展开更多
The presented research aims to design a new prevention class(P)in the HIV nonlinear system,i.e.,the HIPV model.Then numerical treatment of the newly formulated HIPV model is portrayed handled by using the strength of ...The presented research aims to design a new prevention class(P)in the HIV nonlinear system,i.e.,the HIPV model.Then numerical treatment of the newly formulated HIPV model is portrayed handled by using the strength of stochastic procedure based numerical computing schemes exploiting the artificial neural networks(ANNs)modeling legacy together with the optimization competence of the hybrid of global and local search schemes via genetic algorithms(GAs)and active-set approach(ASA),i.e.,GA-ASA.The optimization performances through GA-ASA are accessed by presenting an error-based fitness function designed for all the classes of the HIPV model and its corresponding initial conditions represented with nonlinear systems of ODEs.To check the exactness of the proposed stochastic scheme,the comparison of the obtained results and Adams numerical results is performed.For the convergence measures,the learning curves are presented based on the different contact rate values.Moreover,the statistical performances through different operators indicate the stability and reliability of the proposed stochastic scheme to solve the novel designed HIPV model.展开更多
基金support by the Key Research and Development Program of Zhejiang Province(2023C01102,2023C01208,2022C01208)。
文摘To rationalize the design of D-π-A type organic small-molecule nonlinear optical materials,a theory guided machine learning framework is constructed.Such an approach is based on the recognition that the optical property of the molecule is predictable upon accumulating the contribution of each component,which is in line with the concept of group contribution method in thermodynamics.To realize this,a Lewis-mode group contribution method(LGC)has been developed in this work,which is combined with the multistage Bayesian neural network and the evolutionary algorithm to constitute an interactive framework(LGC-msBNN-EA).Thus,different optical properties of molecules are afforded accurately and efficientlyby using only a small data set for training.Moreover,by employing the EA model designed specifically for LGC,structural search is well achievable.The origins of the satisfying performance of the framework are discussed in detail.Considering that such a framework combines chemical principles and data-driven tools,most likely,it will be proven to be rational and efficient to complete mission regarding structure design in related fields.
文摘The presented research aims to design a new prevention class(P)in the HIV nonlinear system,i.e.,the HIPV model.Then numerical treatment of the newly formulated HIPV model is portrayed handled by using the strength of stochastic procedure based numerical computing schemes exploiting the artificial neural networks(ANNs)modeling legacy together with the optimization competence of the hybrid of global and local search schemes via genetic algorithms(GAs)and active-set approach(ASA),i.e.,GA-ASA.The optimization performances through GA-ASA are accessed by presenting an error-based fitness function designed for all the classes of the HIPV model and its corresponding initial conditions represented with nonlinear systems of ODEs.To check the exactness of the proposed stochastic scheme,the comparison of the obtained results and Adams numerical results is performed.For the convergence measures,the learning curves are presented based on the different contact rate values.Moreover,the statistical performances through different operators indicate the stability and reliability of the proposed stochastic scheme to solve the novel designed HIPV model.
