神经网络法计算镉（Ⅱ）,羟基及碳酸根三元体系的形态分布

采用前馈线笥网络ＢＰ算法，计算了Ｃｄ６２＋－ＯＨ＾－ＣＯ＾２－３三元体系的累积稳定常数。用Ｈｏｐｆｉｅｌｄ反馈网络研究了体系中络合物的形态分布。溶液中溶解的ＣＯ２对ｌｇβ１的计算结果有重要影响，对ｌｇβ２，ｌｇβ３，ｌｇβ４的结果影响不大。     

基于BP神经网络的企业未来获利能力智能综合评价

分析了相关分析——多指标综合评价法在确定企业未来获利能力方面的优点和不足 ;并在其基础上提出了基于 BP神经网络的多指标综合评价法 ;仿真试验证明了基于 BP神经网络的多指标综合评价法的有效性     

An <Emphasis Type="BoldItalic">in silico</Emphasis> approach for screening flavonoids as P-glycoprotein inhibitors based on a Bayesian-regularized neural network

Summary P-glycoprotein (P-gp), an ATP-binding cassette (ABC) transporter, functions as a biological barrier by extruding cytotoxic agents out of cells, resulting in an obstacle in chemotherapeutic treatment of cancer. In order to aid in the development of potential P-gp inhibitors, we constructed a quantitative structure–activity relationship (QSAR) model of flavonoids as P-gp inhibitors based on Bayesian-regularized neural network (BRNN). A dataset of 57 flavonoids collected from a literature binding to the C-terminal nucleotide-binding domain of mouse P-gp was compiled. The predictive ability of the model was assessed using a test set that was independent of the training set, which showed a standard error of prediction of 0.146 ± 0.006 (data scaled from 0 to 1). Meanwhile, two other mathematical tools, back-propagation neural network (BPNN) and partial least squares (PLS) were also attempted to build QSAR models. The BRNN provided slightly better results for the test set compared to BPNN, but the difference was not significant according to F-statistic at p = 0.05. The PLS failed to build a reliable model in the present study. Our study indicates that the BRNN-based in silico model has good potential in facilitating the prediction of P-gp flavonoid inhibitors and might be applied in further drug design.     

Artificial Neural Networks in water analysis: Theory and applications

Artificial Neural Networks (ANNs) have seen an explosion of interest over the last two decades and have been successfully applied in all fields of chemistry and particularly in analytical chemistry. Inspired from biological systems and originated from the perceptron, i.e. a program unit that learns concepts, ANNs are capable of gradual learning over time and modelling extremely complex functions. In addition to the traditional multivariate chemometric techniques, ANNs are often applied for prediction, clustering, classification, modelling of a property, process control, procedural optimisation and/or regression of the obtained data. This paper aims at presenting the most common network architectures such as Multi-layer Perceptrons (MLPs), Radial Basis Function (RBF) and Kohonen's self-organisations maps (SOM). Moreover, back-propagation (BP), the most widespread algorithm used today and its modifications, such as quick-propagation (QP) and Delta-bar-Delta, are also discussed. All architectures correlate input variables to output variables through non-linear, weighted, parameterised functions, called neurons. In addition, various training algorithms have been developed in order to minimise the prediction error made by the network. The applications of ANNs in water analysis and water quality assessment are also reviewed. Most of the ANNs works are focused on modelling and parameters prediction. In the case of water quality assessment, extended predictive models are constructed and optimised, while variables correlation and significance is usually estimated in the framework of the predictive or classifier models. On the contrary, ANNs models are not frequently used for clustering/classification purposes, although they seem to be an effective tool. ANNs proved to be a powerful, yet often complementary, tool for water quality assessment, prediction and classification.     

基于彩色扫描仪的图像光谱重构

针对彩色扫描仪的特点,采用主元分析法(PCA)和反向传播(BP)人工神经网络(ANN)相结合的方法对图像光谱重构进行研究。选择IT8.7/2标准色卡作为训练样本,将该色卡中的另一组色靶作为检验样本以讨论不同网络结构以及不同主元数和训练样本数对光谱重构的影响,再以自然色系统(NCS)色卡为检验样本来分析不同种类的训练和检验样本与光谱重构性能的关系。实验结果表明,采用3-14-6网络结构和6个主元数是最佳选择,训练样本和扫描目标之间的一致性是基于彩色扫描仪图像光谱重构的关键所在。     

基于自适应BP神经网络的结构损伤检测

描述基于人工神经网络的结构损伤检测的基本步骤以及该方法在实际5层钢框架结构损伤检测上的应用．提出了一种改进的BP神经网络方法，它能够解决传统BP神经网络在实际应用中存在的两个问题：收敛速度慢并存在局部极小．其基本思想是引入动态自适应算子加速传统BP算法的梯度下降速度，从而提高运算速度，通过自调节保证学习过程中每一时刻具有较大的sigmoid函数值，从而可以避免局部极小．数值仿真结果表明基于该自适应神经网络的结构损伤检测方法具有强的鲁棒性，而且与传统的BP神经网络相比，不仅提高了计算速度，并且具有很高的精度．最后，实例的应用也证明了该方法的有效性．     

在多层神经网络中用Back-Propagation算法进行方位角估测

本文介绍了多层神经网络的基本结构和主要概念,并对训练多层神经网络的Back-Propagation学习算法(即后向传递误差算法,简称后向算法)的原理和实施步骤作了详尽的分析和推导。在多层神经网络中运用这一算法,提出了平面波方位角估测的新方法。计算机模拟结果显示,这一方法是可行     

基于微种群遗传算法和自适应BP算法的遥感图像分类

介绍了采用微种群遗传算法和自适应BP算法相结合的混合遗传算法来训练前向人工神经网络(BPNN)的方法。即先用微种群遗传学习算法进行全局训练,再用自适应BP算法进行精确训练,以达到加快网络收敛速度和避免陷入局部极小值的目的。将此算法用于遥感图像分类,网络的训练速度及分类结果表明,该算法收敛速度较快,预测精度较高。     

Analysis of natural convection from a column of cold horizontal cylinders using Artificial Neural Network

Artificial Neural Networks (ANNs) offer an alternative way to tackle complex problems. They can learn from the examples and once trained can perform predictions and generalizations at high speed. They are particularly useful in behavior or system identification. According to the above advantages of ANN in the present paper ANN is used to predict natural convection heat transfer and fluid flow from a column of cold horizontal circular cylinders having uniform surface temperature. Governing equations are solved in a few specified cases by finite volume method to generate the database for training the ANN in the range of Rayleigh numbers of 10⁵–10⁸ and a range of cylinder spacing of 0.5, 1.0, and 1.5 diameters, thereafter a Multi-Layer Perceptron (MLP) network is used to capture the behavior of flow and temperature fields and then generalized this behavior to predict the flow and temperature fields for any other Rayleigh numbers. Different training algorithms are used and it is found that the resilient back-propagation algorithm is the best algorithm regarding the faster training procedure. To validate the accuracy of the trained network, comparison is performed among the ANN and available CFD results. It is observed that ANN can be used more efficiently to determine cold plume and thermal field in lesser computational time. Based on the generalized results from the ANN new correlations are developed to estimate natural convection from a column of cold horizontal cylinders with respect to a single horizontal cylinder.