贝叶斯规整化神经网络模型预测化合物分子的血脑屏障通透性

通过分子结构预测血脑屏障通透性是一个颇具挑战性的课题.建立了一个预测化合物分子的血脑屏障分配系数(logBB)的QSAR模型.该模型由表示分子大小、拓扑性质和脂水分配性质的QSAR参数组成.模型被用来预测52个化合物的血脑屏障分配系数,并通过测试集(从52个化合物种选取10个)进行验证,预测值-实验值的相关系数平方(R2)为0.974,均方差(MsE)为0.017 2.验证结果显示该模型大大优于传统使用的多元线性回归模型.因此,该模型可以用于预测药物分子和类似药物分子的血脑屏障通透性.     

基于灰狼算法SVR的烧结矿FeO含量预测

烧结是高炉炼铁的重要环节之一,其中烧结矿FeO的含量对高炉的使用寿命,烧结的原料成本都有重要影响。为了提高烧结矿FeO预测的准确度,提出了一种基于灰狼算法支持向量机回归(GWO-SVR)的烧结矿FeO含量预测模型,利用原料使用数据对烧结矿中FeO含量进行预测,为烧结过程提供理论依据。将98个原料样本数据和烧结矿FeO含量数据进行预处理,选取79个样本作为训练集,19个样本作为测试集,分别建立烧结矿FeO支持向量回归模型(SVR),GA-SVR模型,PSO-SVR模型和GWO-SVR模型,采用决定系数(R2),均方误差(MSE)和绝对平均误差(MAPE)作为模型的对比标准。结果表明,GWO-SVR算法预测精度高、误差小,耗时较短,使用灰狼算法优化支持向量机回归对烧结矿FeO含量预测分析合理、高效。     

基于启发式方法和支持向量机方法预测α环糊精—苯衍生物包结物稳定常数

建立了基于启发式方法和支持向量机方法的定量结构性质关系(QSPR)模型,用于预测α-环糊精与单取代或1,4-二取代苯衍生物结合后包结物的稳定常数.通过计算得到6个参数:分子重量、β-极化度、相对阳性电荷、相对阳性电荷表面积、DPSA3和分子轨道最大成键贡献,用于启发式方法和支持向量机方法建立QSPR模型,其相关系数分别是0.94和0.98,LOO交互检验的相关系数分别为0.92和0.95.因此,用支持向量机方法建立的模型要优于启发式方法,其预测能力更强、模型的稳定性更好.     

基于遗传算法优化支持向量回归机的网格负载预测模型

提出一种基于遗传算法优化支持向量回归机的模型进行网格负载预测,使用遗传算法和交叉验证技术解决了支持向量回归机参数难以确定的问题.标准数据集仿真实验结果表明,该模型与试验法定参的支持向量回归机和BP神经网络相比具有更优的预测性能.     

新型非平行平面支持向量回归机及其应用

支持向量回归机(SVR)和孪生支持向量回归机(TSVR)是机器学习中的常用算法.受TSVR启发,针对SVR训练速度和预测精度问题,提出一种新型非平行平面支持向量回归机(NNHSVR).NNHSVR的优势如下:(1)NNHSVR模型构造的是两个较小规模的二次规划问题,最终求解得到2个非平行平面,训练速度较SVR快;(2)NNHS-VR在目标函数中加入调节参数u,对边界函数进行约束,使得模型对离群点更加鲁棒.人工数据集和UCI数据集上的实验表明:NNHSVR算法不仅有较好的泛化性能,而且训练速度快.将NNHSVR算法应用于传染病预测问题,取得了比传统传染病预测模型BP神经网络更好的效果.     

基于变结构支持向量回归的城市日用水量预测

鉴于日用水量的时变性,本文提出一种基于变结构支持向量回归的动态预测模型.利用日用水量的历史数据训练支持向量机,得到模型结构参数历史数据序列,然后利用扩展卡尔曼滤波器对模型结构参数组进行估计,最后用模型结构参数估计量来更新模型结构并预测下一天日用水量.在实例分析中分别利用变结构支持向量回归模型和支持向量机预测模型对实际用水量性进行预测分析.结果表明,前者具有更好的动态跟踪能力和更高的预测精度,可应用于城市日用水量的预测.     

PSO-SVR在果酒生物活性物质预测中的应用

针对BP神经网络和遗传算法对果酒生物活性物质预测存在速度慢和精度低的缺点,建立了基于支持向量回归机(SVR)的果酒生物活性物质预测模型。鉴于支持向量机模型的精度和泛化能力很大程度取决于不敏感损失系数ε、惩罚系数C和RBF核函数的宽度系数γ三个参数,模型采用粒子群算法对三个参数同时进行优化,实现了果酒生物活性物质的非线性预测。仿真结果表明:基于PSOSVR算法的果酒生物活性物质预测模型性能优于所比较的BP神经网络模型和支持向量回归机模型,能有效提高果酒生物活性物质的预测精度和稳定性。     

基于支持向量机免疫集成预测的电信网络性能监控

为实现持续有效的电信网络性能监控,提出一种改进的支持向量机预测基线法.利用人工免疫网络优化支持向量机参数、核函数参数、嵌入维数和样本规模等回归分析的自由参数,提出支持向量机免疫集成预测算法.根据电信网络性能的周期性特点构建同点时间序列模型,以预测的置信区间为基线对电信网络性能进行监控,通过对某软交换服务器的CPU负荷进行实验分析.研究结果表明:与经验自由参数相比,支持向量机免疫集成预测算法能取得更加精确的回归模式,其误差平方和减少55.4％,同点时间序列模型能有效克服连续时间序列中存在的异常输入敏感问题,准确发现多个连续的异常点.     

基于涡流搜索算法的过程支持向量回归机模型

针对传统支持向量回归机在机制上难以直接对时变信号进行处理的问题, 提出了一种用于时间序列预测 的过程支持向量回归模型, 采用涡流搜索算法优化选择模型参数, 采用 UCI(University of California Irvine)数据 库的空气质量数据集和比利时 SIDC(Solar Influences Data Analysis Center)的太阳黑子数据进行仿真实验。 实验 结果表明, 该模型预测结果均优于粒子群过程支持向量回归机和支持向量回归机的预测结果, 具有较好的预测 能力。     

地采诱发建筑物损害识别的进化支持向量机模型

针对采动区建筑物损害程度的影响因素较多且各因素呈现非线性、多重共线性等特点,应用支持向量机理论并结合工程实际,提出基于支持向量机理论的地采诱发建筑物损害效应预测方法。综合考虑地质采矿方面和建筑物本身因素,选取10个影响砖混结构建筑物采动损害程度的因素作为模型的输入,将砖混结构建筑物的损害等级及建筑物的最大裂缝宽作为模型的输出,以32个建筑物采动损害的工程实例作为学习样本进行训练;采用RBF核函数,建立建筑物损害等级预测的支持向量机分类和最大裂缝宽回归模型;为提高预测模型的泛化能力和预测精度,应用遗传算法选择支持向量机的模型参数,并对6组待判样本进行判别。研究结果表明:建立的遗传算法优化支持向量机分类与回归模型对地采诱发建筑物损害效应预测效果良好,评估结果与实际结果相吻合。     

Markedness and its Interpretation in Language Use

Language markedness is a common phenomenon in languages, and is reflected from hearing, vision and sense, i.e. the variation in the three aspects such as phonology, morphology and semantics. This paper focuses on the interpretation of markedness in language use following the three perspectives, i.e. pragmatic interpretation, psychological interpretation and cognitive interpretation, with an aim to define the function of markedness.     

Features of Women's language

Language is a means of verbal communication. People use language to communicate with each other. In the society, no two speakers are exactly alike in the way of speaking. Some differences are due to age, gender, statue and personality. Above all, gender is one of the obvious reasons. The writer of this paper tries to describe the features of women＇s language from these perspectives： pronunciation, intonation, diction, subjects, grammar and discourse. From the discussion of the features of women＇s language, more attention should be paid to language use in social context. What＇s more, the linguistic phenomena in a speaking community can be understood more thoroughly.     

An Analysis of Catherine＇s Character——Wuthering Heights

Wuthering Heights, Emily Bronte＇s only novel, was published in December of 1847 under the pseudonym Ellis Bell. The book did not gain immediate success, but it is now thought one of the finest novels in the English language. Catherine is the key character of this masterpiece, because everybody and everything center on her though she had a short life. We can understand this masterpiece better if we know Catherine well.     

Lower Paleozoic oil relationships within Williston Basin, Canada

The Williston Basin is a significant petroleum province, containing oil production zones that include the Middle Cambrian to Lower Ordovician, Upper Ordovician, Middle Devonian, Upper Devonian and Mississippian and within the Jurassic and Cretaceous. The oils of the Williston Basin exhibit a wide range of geochemical characteristics defined as "oil families", although the geochemical signature of the Cambrian Deadwood Formation and Lower Ordovician Winnipeg reservoired oils does not match any "oil family". Despite their close stratigraphic proximity, it is evident that the oils of the Lower Palaeozoic within the Williston Basin are distinct. This suggests the presence of a new "oil family" within the Williston Basin. Diagnostic geochemical signatures occur in the gasoline range chromatograms, within saturate fraction gas chromatograms and biomarker fingerprints. However, some of the established criteria and cross-plots that are currently used to segregate oils into distinct genetic families within the basin do not always meet with success, particularly when applied to the Lower Palaeozoic oils of the Deadwood and Winnipeg Formation.     

低渗透非均质砂岩油藏启动压力梯度研究

理论推导与室内实验相结合,建立了低渗透非均质砂岩油藏启动压力梯度确定方法。首先借助油藏流场与电场相似的原理,推导了非均质砂岩油藏启动压力梯度计算公式。其次基于稳定流实验方法,建立了非均质砂岩油藏启动压力梯度测试方法。结果表明:低渗透非均质砂岩油藏的启动压力梯度确定遵循两个等效原则。平面非均质油藏的启动压力梯度等于各级渗透率段的启动压力梯度关于长度的加权平均;纵向非均质油藏的启动压力梯度等于各渗透率层的启动压力梯度关于渗透率与渗流面积乘积的加权平均。研究成果可用于有效指导低渗透非均质砂岩油藏的合理井距确定,促进该类油藏的高效开发。     

On Tragic Consciousness In The Works By Ernest Hemingway

As an American modern novelist who were famous in the literary world, Hemingway was not a person who always followed the trend but a sharp observer. At the same time, he was a tragedy maestro, he paid great attention on existence, fate and end-result. The dramatis personae's tragedy of his works was an extreme limit by all means tragedy on the meaning of fearless challenge that failed. The beauty of tragedy was not produced on the destruction of life, but now this kind of value was in the impact activity. They performed for the reader about the tragedy on challenging for the limit and the death.     

Achieving Unusual States of Matter Under High Pressure

正The periodicity of the elements and the non-reactivity of the inner-shell electrons are two related principles of chemistry,rooted in the atomic shell structure.Within compounds,Group I elements,for example,invariably assume the+1 oxidation state,and their chemical properties differ completely from those of the p-block elements.These general rules govern our understanding of chemical structures and reactions.Using first principles calcula-     

Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations

We have developed an adiabatic connection to formulate the ground-state exchange-correlation energy in terms of pairing matrix linear fluctuations.This formulation of the exchange-correlation energy opens a new channel for density functional approximations based on the many-body perturbation theory.We illustrate the potential of such approaches with an approximation based on the particle-particle Random Phase Approximation(pp-RPA).This re-     

Density Functional Theory for the Response of Periodic Systems to Electric Fields Based on the Vector Potential Approach

正The electronic and nuclear(structural/vibrational)response of 1D-3D nanoscale systems to electric fields gives rise to a host of optical,mechanical,spectral,etc.properties that are of high theoretical and applied interest.Due to the computational difficulty of treating such large systems it is convenient to model them as infinite and periodic(at least,in first approximation).The fundamental theoretical/computational problem in doing so is that     

On the Thermodynamic Limit for Responses to Static Electromagnetic Fields

For molecular systems,the quantum-mechanical treatment of their responses to static electromagnetic fields usually employs a scalar-potential treatment of the electric field and a vector-potential treatment of the magnetic field.Although the potential for each field separately is associated with the choice of an(unphysical)origin,the precise choice of the origin for the electrostatic field has little consequences for the results.This is different for the