Development of models for prediction of the antioxidant activity of derivatives of natural compounds

Antioxidants are important for maintaining the appropriate balance between oxidizing and reducing species in the body and thus preventing oxidative stress. Many natural compounds are being screened for their possible antioxidant activity. It was found that a mushroom pigment Norbadione A, which is a pulvinic acid derivative, shows an antioxidant activity; the same was found for other pulvinic acid derivatives and structurally related coumarines. Based on the results of in vitro studies performed on these compounds as a part of this study quantitative structure–activity relationship (QSAR) predictive models were constructed using multiple linear regression, counter-propagation artificial neural networks and support vector regression (SVR). The models have been developed in accordance with current QSAR guidelines, including the assessment of the models applicability domains. A new approach for the graphical evaluation of the applicability domain for SVR models is suggested. The developed models show sufficient predictive abilities for the screening of virtual libraries for new potential antioxidants.     

Rainfall forecasting by technological machine learning models

Accurate forecasting of rainfall has been one of the most important issues in hydrological research. Due to rainfall forecasting involves a rather complex nonlinear data pattern; there are lots of novel forecasting approaches to improve the forecasting accuracy. Recurrent artificial neural networks (RNNS) have played a crucial role in forecasting rainfall data. Meanwhile, support vector machines (SVMs) have been successfully employed to solve nonlinear regression and time series problems. This investigation elucidates the feasibility of hybrid model of RNNs and SVMs, namely RSVR, to forecast rainfall depth values. Moreover, chaotic particle swarm optimization algorithm (CPSO) is employed to choose the parameters of a SVR model. Subsequently, example of rainfall values during typhoon periods from Northern Taiwan is used to illustrate the proposed RSVRCPSO model. The empirical results reveal that the proposed model yields well forecasting performance, RSVRCPSO model provides a promising alternative for forecasting rainfall values.     

几种新的回归诊断图示模型及其医学应用

本文在变量选择问题的基础上，提出了一种新的图示模型──减变残差图。并给出它的两种推广形式：均值平移异常值检验图和部分影响诊断图。通过它们不但可以容易地考察一个变量在模型中的作用和检验异常值，而且可以诊断样本点对模型和变量的影响大小。     

Estimation of source spectra profiles and simultaneous determination of polycomponent in mixtures from ultraviolet spectra data using kernel independent component analysis and support vector regression

A method that use kernel independent component analysis (KICA) and support vector regression (SVR) was proposed for estimation of source ultraviolet (UV) spectra profiles and simultaneous determination of polycomponents in mixtures. In KICA-SVR procedure, the UV source spectra profiles were estimated using KICA, then the mixing matrix of the components were calculated using the estimated sources, and the calibration model was build using SVR based on the calculated mixing matrix. A simulated UV dataset of three-component mixtures was used to test the ability of KICA for estimating source spectra profiles from spectra data of mixtures. It was found that KICA has the potential power to estimate pure UV spectra profiles, and correlation coefficient of estimated sources correspond to the real adopted ones are better compared with that by FastICA and Infomax ICA. An UV dataset of polycomponent vitamin B was processed using the proposed KICA-SVR method. The results show that the estimated source spectra profiles are correlative with the real UV spectra of the components and chemically interpretable, and accurate results were obtained.     

基于高斯回归分析的水稻氮素敏感波段筛选及含量估算

水稻氮素含量的准确监测是稻田精准施肥的重要环节,水稻叶片氮素含量发生变化会引起叶片、冠层的光谱发射率发生变化,高光谱遥感是目前作物氮素无损监测的关键技术之一。以2018年-2019年湖北监利两年水稻氮肥试验为基础,分别获取水稻分蘖期、拔节期、孕穗期、扬花期、灌浆期五个生育期水稻叶片和冠层两个尺度的高光谱反射率数据及对应的叶片氮素含量数据,利用单波段原始光谱和一阶导数光谱的相关性分析、高斯过程回归（GPR）等方法筛选水稻全生育期叶片及冠层尺度氮素敏感波段。针对敏感波段,利用单波段回归分析、随机森林（RF）、支持向量回归（SVR）、高斯过程回归-随机森林（GPR-RF）、高斯过程回归-支持向量回归（GPR-SVR）和GPR构建水稻氮素监测模型,并进行精度对比,以确定水稻叶片在各生育期的氮素估算最佳模型。结果表明：GPR筛选的敏感波段符合水稻氮素含量及光谱变化的规律。相同条件下,叶片模型精度整体高于冠层模型。相关性分析模型中,叶片尺度原始光谱模型更好,冠层尺度刚好相反,冠层一阶导数光谱可以减弱稻田背景噪声的影响。其中,叶片最佳模型建模集R2为0.79,验证集R2为0.84;冠层最佳模型建模集R2为0.80,验证集R2为0.77。与相关性回归分析模型相比,机器学习模型受生育期影响小（R2>0.80,NRMSE<10%）。其中,RF比SVR更适合对GPR敏感波段建模,GPR-RF模型可以用1.5%左右的波段达到RF模型使用全部波段的精度。五种方法中,GPR模型对生育期敏感度最低、叶片及冠层尺度效果都很好(R2>0.94,NRMSE<6%)。且与其他四种机器学习方法相比,GPR模型可有效提高冠层氮素含量估算的精度和稳定性（R2增加0.02,NRMSE降低1.2%）。GPR方法可为筛选作物氮素高光谱敏感波段、反演各生育期叶片及冠层氮素含量提供方法参考。     

基于Adaboost-SVR模型的我国碳排放强度分析与预测

首先对我国1960-2017年的碳排放趋势分5个阶段分析,发现虽然在不同时期存在波动,但长期来看,我国碳排放强度呈逐步下降趋势.然后对差分平稳后的序列数据建立Adaboost-SVR预测模型,采用RMSE、MAPE、MAE、MSE四个评价指标比较Adaboost-SVR模型与Adaboost-DT、SVR、BP神经网络对碳排放强度的预测精度.结果表明,组合模型明显优于其他3种模型,对于碳排放强度预测具有很高的可靠性.另外,通过使用Adaboost-SVR模型进行后续年份预测,发现我国未来碳排放强度总体将继续缓慢下降.最后,基于二氧化碳排放量的LMID分解结果,提出调整能源产业结构, 促进可再生能源利用等节能减排建议.     

橡胶添加剂瓦斯炭黑的太赫兹光谱定量研究

瓦斯炭黑是橡胶中重要的添加剂之一，其含量对橡胶性能有重要的影响。丁腈橡胶是工业生产中应用比较广泛的合成橡胶，研究丁腈橡胶中瓦斯炭黑的含量具有重要意义。利用太赫兹时域光谱技术，对八种不同含量瓦斯炭黑与丁腈橡胶组成的混合物样本中的瓦斯炭黑含量进行测试，获取了混合物样本在0.3~1.4 THz频段的吸收光谱数据。分别利用偏最小二乘(PLS)和支持向量回归(SVR)建立混合物中瓦斯炭黑的定量分析模型，使用均匀梯度法来选择模型的校正集和预测集，获得瓦斯炭黑预测集的相关系数与均方根误差。偏最小二乘模型相关系数与均方根误差分别为0.985 8和2.098 9%，支持向量回归模型相关系数与均方根误差分别为0.998 0和0.785 4%。实验结果表明，支持向量回归定量分析模型的预测结果优于偏最小二乘模型。为进一步证明支持向量回归模型的稳定性，多次使用随机选择法选择它的校正集和预测集，并求得其相关系数与均方根误差。结果表明，无论是利用均匀梯度法还是随机选择法对支持向量回归定量分析模型的校正集和预测集进行选择，求得的相关系数和均方根误差均优于偏最小二乘模型。     

基于多样本的在线支持向量回归算法

提出一种针对多样本的在线支持向量回归（SVR）算法，以解决目前SVR在线训练算法每次只能处理1个样本的问题．算法以拉格朗日乘数法和库恩一塔克（KKT）条件为基础，逐步改变样本的系数，并在每次迭代中保持原来的样本满足KKT奈件，最终使所有训练样本满足KKT条件．实验表明，该方法可有效更新SVR模型，且计算效率相比于基于单样本的在线回归算法有较大的优势．     

基于ANP-SVR的高校新专业设置优化分析

随着新专业的设置问题越来越多地成为各个高校普遍面对的发展问题,人们逐渐意识到决策过程中的滞后性、盲目性、片面性问题给专业设置工作乃至于该专业的生命力和竞争力带来的负面影响.运用ANP-SVR算法深入分析了高校新专业设置过程中的主要问题及其内部包含的各种因素,利用10个专业进行建模分析,并利用SVR,算法对3个拟建专业进行回归分析,得到了理想结果.方法将主观决策数字化,为高校的决策者提供了一种解决问题的新方法.