过渡态理论在化学体系中的2个应用实例*

在大学本科一二年级的物理化学教学中,化学动力学章节的学习涉及到对不同时间尺度的认识。本文利用过渡态理论得到的速率常数表达公式,以乙烷分子碳/碳单键旋转和水分子氢键交换的动力学过程为例,对这2个应用实例的动力学过程所发生的时间尺度做出估算。这些时间尺度的估算对于学生理解不同动力学过程的物理图像至关重要,同时也有助于加强学生对重要公式的理解并能够将这些公式在化学体系中灵活运用。     

A note on functional a posteriori estimates for elliptic optimal control problems

In this work, new results on functional type a posteriori estimates for elliptic optimal control problems with control constraints are presented. More precisely, we derive new, sharp, guaranteed, and fully computable lower bounds for the cost functional in addition to the already existing upper bounds. Using both, the lower and the upper bounds, we arrive at two‐sided estimates for the cost functional. We prove that these bounds finally lead to sharp, guaranteed and fully computable upper estimates for the discretization error in the state and the control of the optimal control problem. First numerical tests are presented confirming the efficiency of the a posteriori estimates derived. © 2016 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 33: 403–424, 2017     

基于Hilbert变换的LFM检测与估计

LFM(线性调频)信号是一类重要的非平稳信号,其完全被初始频率和调频斜率两个参量表征,而LFM信号的检测与估计问题是信号处理中最为重要的研究热点之一.由于调频信号在时频平面内有较好的聚集性,通常使用时频分析的方法对其进行检测和估计.线性正则变换是经典时频分布的广义形式,对LFM信号具有很好的能量聚集特性,在现有的线性正则域Hilbert变换的基础上,提出了一种不需要谱峰搜索而快速检测LFM信号和估计其参数的方法,并且通过仿真实例验证了所提出方法的优越性.     

基于果蝇算法优化广义回归神经网络的矢量水听器的DOA估计

为了提高矢量水听器阵列对窄带信号的DOA估计精度,运用果蝇算法优化广义回归神经网络,通过对阵列协方差矩阵实值化,并提取信号子空间的基作为样本特征进行网络训练,构建了果蝇算法优化下的广义回归神经网络,实现了基于矢量水听器阵列的水下声源的DOA估计.仿真实验结果表明,方法泛化性能较好,能解决输入维数过大的问题,且运行时间短,DOA估计精度高,具有较强的工程应用价值.     

基于回归分析方法下公共交通对经济增长的影响分析

随着社会经济的发展及人们环保意识的不断增强,公共交通事业的发展及其投资力度不断加大,公共交通在给人们带来方便的同时也在带动着经济的发展.通过扩展的生产函数模型,采用普通最小二乘方法对2003-2012年间的公共交通数据进行估计分析,并找出有异常值的样本点,然后利用稳健MM估计方法进行估计,结果表明公共交通变量对经济的影响具有正相关作用.     

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In this paper, the empirical Bayes (EB) two-sided test for parameter of Cox models is investigated under square loss functions. At first by using recursive kernel estimation of probability function the empirical Bayes two-sided test rule is constructed. It proves that the proposed empirical Bayes test rule is asymptotic optimal and convergence rates are obtained under suitable conditions. Finally an example of satisfying theorem conditions is given.     

车险费率厘定精算技术的研究与应用评述

精算技术为中国车险市场费率改革提供必要支持,可以确保费率厘定的科学性与合理性。首先,本文系统梳理了车险分类风险费率厘定精算统计模型的发展历程,并回顾参数估计方法。其次,论述了车险个体风险费率厘定的精算模型与方法,并重点评述了信度理论与奖惩系统的研究。进而,归纳出车险费率厘定精算统计模型的研究热点与发展方向。最后,指明现有研究对中国车险费率厘定精算方法的启示,并提出相关建议。     

Regularized Principal Component Analysis for Spatial Data

In many atmospheric and earth sciences, it is of interest to identify dominant spatial patterns of variation based on data observed at p locations and n time points with the possibility that p > n. While principal component analysis (PCA) is commonly applied to find the dominant patterns, the eigenimages produced from PCA may exhibit patterns that are too noisy to be physically meaningful when p is large relative to n. To obtain more precise estimates of eigenimages, we propose a regularization approach incorporating smoothness and sparseness of eigenimages, while accounting for their orthogonality. Our method allows data taken at irregularly spaced or sparse locations. In addition, the resulting optimization problem can be solved using the alternating direction method of multipliers, which is easy to implement, and applicable to a large spatial dataset. Furthermore, the estimated eigenfunctions provide a natural basis for representing the underlying spatial process in a spatial random-effects model, from which spatial covariance function estimation and spatial prediction can be efficiently performed using a regularized fixed-rank kriging method. Finally, the effectiveness of the proposed method is demonstrated by several numerical examples.     

One-Step Estimator Paths for Concave Regularization

The statistics literature of the past 15 years has established many favorable properties for sparse diminishing-bias regularization: techniques that can roughly be understood as providing estimation under penalty functions spanning the range of concavity between ?₀ and ?₁ norms. However, lasso ?₁-regularized estimation remains the standard tool for industrial Big Data applications because of its minimal computational cost and the presence of easy-to-apply rules for penalty selection. In response, this article proposes a simple new algorithm framework that requires no more computation than a lasso path: the path of one-step estimators (POSE) does ?₁ penalized regression estimation on a grid of decreasing penalties, but adapts coefficient-specific weights to decrease as a function of the coefficient estimated in the previous path step. This provides sparse diminishing-bias regularization at no extra cost over the fastest lasso algorithms. Moreover, our gamma lasso implementation of POSE is accompanied by a reliable heuristic for the fit degrees of freedom, so that standard information criteria can be applied in penalty selection. We also provide novel results on the distance between weighted-?₁ and ?₀ penalized predictors; this allows us to build intuition about POSE and other diminishing-bias regularization schemes. The methods and results are illustrated in extensive simulations and in application of logistic regression to evaluating the performance of hockey players. Supplementary materials for this article are available online.