Kriging空间分析法及其在城市大气污染中的应用

目前常用的大气污染物浓度插值方法没有考虑变量的空间分布特征 ,无法检验插值结果 ,不适用于复杂的城市大气环境的空间分析 .本文引用非参数地质统计学的指示克立格法 ,定义了大气环境研究领域的指示函数 ,据此分析了某市 SO2 的空间变异特征 ,估计了其 SO2 的空间分布 ,并给出了估计的精度 (估计误差 ) ,最后研究了监测点位置与估计误差空间分布之间的关系 .结果表明指示克立格法是城市大气污染空间分析、插值的有力工具 .     

线性克里金的线性组合问题及其对偶形

研究表明,克里金法的对偶形是一种有用的形式。本文定义了一种能表述一般的线性克里金法求解问题的线性组合问题,指出该线性组合问题的一种等价形式恰与一般线性克里金法的对偶形相对应。给出了这种线性组合问题的另一种解法,它能改进对偶形的克里金估计方差的计算。利用本文的结果,能简单地推出整一邻域线性克里金法交叉验证的快速算法。     

Practical Heteroscedastic Gaussian Process Modeling for Large Simulation Experiments

We present a unified view of likelihood based Gaussian progress regression for simulation experiments exhibiting input-dependent noise. Replication plays an important role in that context, however previous methods leveraging replicates have either ignored the computational savings that come from such design, or have short-cut full likelihood-based inference to remain tractable. Starting with homoscedastic processes, we show how multiple applications of a well-known Woodbury identity facilitate inference for all parameters under the likelihood (without approximation), bypassing the typical full-data sized calculations. We then borrow a latent-variable idea from machine learning to address heteroscedasticity, adapting it to work within the same thrifty inferential framework, thereby simultaneously leveraging the computational and statistical efficiency of designs with replication. The result is an inferential scheme that can be characterized as single objective function, complete with closed form derivatives, for rapid library-based optimization. Illustrations are provided, including real-world simulation experiments from manufacturing and the management of epidemics.     

Realistic sampling of amino acid geometries for a multipolar polarizable force field

The Quantum Chemical Topological Force Field (QCTFF) uses the machine learning method kriging to map atomic multipole moments to the coordinates of all atoms in the molecular system. It is important that kriging operates on relevant and realistic training sets of molecular geometries. Therefore, we sampled single amino acid geometries directly from protein crystal structures stored in the Protein Databank (PDB). This sampling enhances the conformational realism (in terms of dihedral angles) of the training geometries. However, these geometries can be fraught with inaccurate bond lengths and valence angles due to artefacts of the refinement process of the X‐ray diffraction patterns, combined with experimentally invisible hydrogen atoms. This is why we developed a hybrid PDB/nonstationary normal modes (NM) sampling approach called PDB/NM. This method is superior over standard NM sampling, which captures only geometries optimized from the stationary points of single amino acids in the gas phase. Indeed, PDB/NM combines the sampling of relevant dihedral angles with chemically correct local geometries. Geometries sampled using PDB/NM were used to build kriging models for alanine and lysine, and their prediction accuracy was compared to models built from geometries sampled from three other sampling approaches. Bond length variation, as opposed to variation in dihedral angles, puts pressure on prediction accuracy, potentially lowering it. Hence, the larger coverage of dihedral angles of the PDB/NM method does not deteriorate the predictive accuracy of kriging models, compared to the NM sampling around local energetic minima used so far in the development of QCTFF. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.     

Prediction of conformationally dependent atomic multipole moments in carbohydrates

The conformational flexibility of carbohydrates is challenging within the field of computational chemistry. This flexibility causes the electron density to change, which leads to fluctuating atomic multipole moments. Quantum Chemical Topology (QCT) allows for the partitioning of an “atom in a molecule,” thus localizing electron density to finite atomic domains, which permits the unambiguous evaluation of atomic multipole moments. By selecting an ensemble of physically realistic conformers of a chemical system, one evaluates the various multipole moments at defined points in configuration space. The subsequent implementation of the machine learning method kriging delivers the evaluation of an analytical function, which smoothly interpolates between these points. This allows for the prediction of atomic multipole moments at new points in conformational space, not trained for but within prediction range. In this work, we demonstrate that the carbohydrates erythrose and threose are amenable to the above methodology. We investigate how kriging models respond when the training ensemble incorporating multiple energy minima and their environment in conformational space. Additionally, we evaluate the gains in predictive capacity of our models as the size of the training ensemble increases. We believe this approach to be entirely novel within the field of carbohydrates. For a modest training set size of 600, more than 90% of the external test configurations have an error in the total (predicted) electrostatic energy (relative to ab initio) of maximum 1 kJ mol^?1 for open chains and just over 90% an error of maximum 4 kJ mol^?1 for rings. © 2015 Wiley Periodicals, Inc.     

Quasi-regression

Quasi-regression is introduced for approximation of functions on the unit cube in s dimensions. It is computationally efficient, compared to kriging, for problems requiring a large number of function evaluations. This paper describes how to implement quasi-regression and shows how to estimate the approximation error using the same data used to build the approximation. Four example functions are investigated numerically.     

空间变异函数的数学模型及参数反演

空间变异函数在克里格估计中占有重要地位.基于椭圆分布函数可导出两类空间变异函数的数学模型.一类是只考虑变程各项异性的模型,称之为AE模型;一类是只考虑拱高各项异性的模型,称之为CE模型.传统的方法需要先进行空间变异函数的拟合,然后进行克里格估计.交叉检验方差是评价估计精度的一项重要指标.根据克里格方程组的重要性质,克里格估值仅与标准变异函数有关,对标准变异函数进行线性变换得到新的变异函数不会改变克里格估值和交叉检验方差.因此,用拟合方法获得的最优变异函数进行交叉检验,通常并不能有效地降低交叉检验方差.如果直接以交叉检验方差为目标函数进行参数反演,则可以有效地解决这个问题.变异函数数学模型一般含有5个参数,其中2个是线性变换作用.进行交叉检验时只需研究标准变异函数的3个参数,从而可以降低参数反演的复杂度.研究表明:较之AE类模型CE类模型具有更强的适应性,通常可获得更小的交叉检验方差;鉴于评价面非常复杂,将遗传算法(GA)应用于参数反演是可行和有效的.滦河流域降水量空间插值实例表明,交叉检验均方差降幅分别为11.7%和29.8%.     

基于粒子群优化Kriging模型的边坡可靠度分析

采用传统极限平衡法进行边坡可靠度分析时,不可避免会遇到一个问题,即边坡功能函数形式的高度非线性以及隐含性.对于隐式功能函数,传统的求解方法是通过对功能函数进行多次迭代,从而得到安全系数值.但是由于功能函数的形式较为复杂,导致迭代计算的过程变得尤为繁琐且效率低下.鉴于传统边坡可靠度分析中存在的安全系数计算繁琐耗时的问题,...     

利用合成地震波振幅预测煤层厚度及其方法研究

为了更精确预测煤层厚度变化,分析了波阻抗反演与煤厚的相关性,对测井资料和反演后的合成地震波振幅进行线性回归,建立了原生煤的正演模型.将该模型应用到非井点的地震属性上,利用同位协同克里金方法实现了对淮北桃园矿区煤层厚度的预测,结果与已知钻孔探测资料十分吻合,证明了利用地震振幅预测煤厚以及分类正演模型是可行的.     

时空信息统计学的一些基本理论和方法

讨论了时空信息统计学(地质统计学)的若干基本理论和方法：1)若干基本概念，包括时空域的随机变量和随机函数，仅考虑空间域或时间域的不足，空间域与时间域之间的差异，二阶平稳假设及内蕴假设；2)时空域信息的平稳线性最优估计，主要讨论了变异函数与协方差函数及平稳线性最优估计方法；3)时空域信息的线性非平稳最优估计，提出了漂移和涨落的概念，关于漂移的形式及非平稳线件景优估计方法。