Department of Chemical Engineering;
Tsinghua University;
Beijing 100084;
China;
Department of Chemical Engineering;
Tsinghua University;
Beijing 100084;
Chinaecause of the powerful mapping ability;
back propagation neural network (BP-NN) has been employed in computer-aided product design (CAPD) to establish the property prediction model. The backward problem in CAPD is to search for the appropriate structure or composition of the product with desired property;
which is an optimization problem. In this paper;
a global optimization method of using the a BB algorithm to solve the backward problem is presented. In particular;
a convex lower bounding function is constructed for the objective function formulated with BP-NN model;
and the calculation of the key parameter a is implemented by recurring to the interval Hessian matrix of the objective function. Two case studies involving the design of dopamine β-hydroxylase (DβH) inhibitors and linear low density polyethylene (LLDPE) nano composites are investigated using the proposed method.;
计算机辅助设计; CAPD; 矩阵; 产品设计; 优化设计; 化工; 制药; 神经网络; PNN;