归来庄金矿床综合化探金异常的地质统计学研究

综合多元信息,对归来庄金矿床综合化探金异常进行地质统计学研究,主要作了如下工作：利用协同克立格法研究化探元素W, As, Sb对Au异常和Au成矿的影响,利用指示克立格法研究g(Au/Ag)对形成Au异常的贡献,并对今后工作提出建议。     

时空多元指示克立格法的理论研究

在空间指示克立格法和协同区域化理论研究的基础上,对时空多元指示克立格法进行研究。探讨了时空域中的指示二阶距、主分量指示克立格法、指示协同克立格法和序次相关现象等。     

Application of dual kriging to structural shape optimization based on the boundary contour method

Summary The paper presents an approach in which the coupling of dual kriging and the boundary contour method (BCM) is applied to structural shape optimization problems in mechanical engineering design. The problems consist of optimizing the shape of an elastic body, which requires minimizing an objective function subject to some given constraints, such as those of displacement, stress or manufacturing. The originality of the present work is involved with the use of two novel methods that are combined here to solve structural shape optimization problems. The first one, called dual kriging, is a general, versatile interpolation and geometric modeling tool. The second one is a new variant of the boundary element method (BEM), called the BCM, which achieves a further reduction in dimensionality of analysis problems. Based on the advantages of these two methods, the coupling approach presented here is expected to offer an effective as well as a straightforward manner for solving shape optimal design problems. Received 18 December 1997; accepted for publication 21 April 1998     

Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost‐efficient kriging metamodels

We present a global strategy for molecular simulation forcefield optimization, using recent advances in Efficient Global Optimization algorithms. During the course of the optimization process, probabilistic kriging metamodels are used, that predict molecular simulation results for a given set of forcefield parameter values. This enables a thorough investigation of parameter space, and a global search for the minimum of a score function by properly integrating relevant uncertainty sources. Additional information about the forcefield parameters are obtained that are inaccessible with standard optimization strategies. In particular, uncertainty on the optimal forcefield parameters can be estimated, and transferred to simulation predictions. This global optimization strategy is benchmarked on the TIP4P water model. © 2013 Wiley Periodicals, Inc.     

时间－空间域中多元信息的地质统计学

主要研究时间－空间域中多个变量的地质统计学方法，其内容包括：时间－空间域中区域化变量的性质；时间－空间域中多元信息的互变异函数及互协方差函数；应用时间－空间信息对某区域化变量进行最优估计，以及应用时间－空间域的信息对空间分量及区域化因子进行最优估计。     

Compactly Supported Correlation Functions

This article proposes compactly supported correlation functions, which parameterize the smoothness of the associated stationary and isotropic random field. The constructions are straightforward, and compact support is relevant for various ends: computationally efficient spatial prediction, fast and exact simulation, and appeal among practicioners.     

一种新钻孔孔位设计的最优化方法

本文给出了一种寻求新钻孔孔位的最优化方法。该方法将最优钻孔孔位问题转化为一个可计算的最优化问题,并用数论中的一致分布点列求解之。     

FEREBUS: Highly parallelized engine for kriging training

FFLUX is a novel force field based on quantum topological atoms, combining multipolar electrostatics with IQA intraatomic and interatomic energy terms. The program FEREBUS calculates the hyperparameters of models produced by the machine learning method kriging. Calculation of kriging hyperparameters ( θ and p ) requires the optimization of the concentrated log‐likelihood . FEREBUS uses Particle Swarm Optimization (PSO) and Differential Evolution (DE) algorithms to find the maximum of . PSO and DE are two heuristic algorithms that each use a set of particles or vectors to explore the space in which is defined, searching for the maximum. The log‐likelihood is a computationally expensive function, which needs to be calculated several times during each optimization iteration. The cost scales quickly with the problem dimension and speed becomes critical in model generation. We present the strategy used to parallelize FEREBUS, and the optimization of through PSO and DE. The code is parallelized in two ways. MPI parallelization distributes the particles or vectors among the different processes, whereas the OpenMP implementation takes care of the calculation of , which involves the calculation and inversion of a particular matrix, whose size increases quickly with the dimension of the problem. The run time shows a speed‐up of 61 times going from single core to 90 cores with a saving, in one case, of ～98% of the single core time. In fact, the parallelization scheme presented reduces computational time from 2871 s for a single core calculation, to 41 s for 90 cores calculation. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.     

基于贝叶斯克里金的地下空间多源数据建模

利用贝叶斯克里金方法集成钻孔数据与地震解译数据估计地质层面的高程.将线性贝叶斯理论运用于克里金估计,把用于空间估计的数据分为2类,即把钻孔数据视为硬数据,把数据不确性较大的地震解译数据视为软数据,构建了一个考虑贝叶斯方法的地统计模型,用区域性变量理论研究这2类数据的空间变化特征.通过对某煤矿煤层表面高程的估计以及与普通克里金方法的估计值与误差的比较证明了贝叶斯克里金法能较好地考虑地质剖面和地震解译数据的不确定性,在地质层面高程的估计方面具有一定的优越性,是一种可行的考虑数据全局不确定性的多源数据集成建模方法.