基于近似贝叶斯计算方法的排队模型参数估计

基于贝叶斯推断对单服务台的马尔科夫与非马尔科夫系统下的4个排队模型做参数估计与效果评价,并对银行排队叫号换汇数据做实证研究。采用近似贝叶斯计算的方法有效解决复杂排队模型似然函数难解析表达的问题。利用R中queue computer包给出M/M/1,M/G/1,G/M/1,GI/GI/1这4个排队模型的到达时间与服务时间的参数估计及后验分布图。其中M/M/1:估计值(真实值)分别约为1.02(1)、 1.12(1/0.9),都与真实值接近;M/G/1:1.17(1)、1.21(1.2),对服务时间的估计效果优于到达时间;G/M/1:0.49(0.5)、0.96(1),从后验分布进一步得到对服务时间的估计更准确;GI/GI/1:1.16(1.1)、1.07(1)、0.23(0.251)、0.22(0.25),各分量的估计值与真实值相对接近。对于实际银行数据,估计得的参数所拟合的数据与Ausin的拟合数据分布接近。研究表明,近似贝叶斯的方法在排队模型的参数估计上有较大优势,在实际数据中取得了较好应用。     

峨山褐煤的分子结构和分子模拟

作为重要的化石能源，褐煤资源潜力巨大、分布广泛但综合利用率低。研究褐煤的分子结构模型，有助于预测褐煤在热解、液化和气化过程中的化学反应机理及反应路径，进而提高褐煤的综合应用水平。以云南峨山褐煤为研究对象，利用傅里叶变换红外光谱、13C核磁共振波谱及X射线光电子能谱等分析测试方法，获取了峨山褐煤的含碳、含氧及含氮结构参数。在此基础上，借助Gaussian 09计算平台，采用量子化学建模的方法构建并优化了峨山褐煤的分子结构模型。研究结果表明：峨山褐煤的芳碳率为39.20%，芳香碳结构主要为苯和萘，且芳香桥头碳与周边碳的比值χ_b为0.07；脂碳率为49.51%，脂肪碳结构主要为亚甲基，季碳和氧接脂碳；氧原子主要存在于羟基、醚氧、羰基和羧基结构中；含氮结构则以吡啶为主。基于元素分析、13C 核磁共振波谱分析，又经过热重实验消除褐煤中残余水分的影响后，计算出峨山褐煤的分子式为C₁₅₃H₁₃₇O₃₅N₂。依据分子式及分析结果计算出峨山褐煤的结构单元含量并构建出其初始结构模型，采用半经验法PM 3基组及密度泛函理论M06-2X/3-21G基组对初始分子构型进行优化。优化后的分子模型具有明显的三维立体特征，芳香环之间较为分散且在空间中排列不规则，芳香簇主要通过亚甲基、醚氧基、羰基、酯基和脂肪环连接，含氧官能团主要分布在分子边缘，脂肪族侧链较多。对优化后的分子模型进行振动频率计算进而获得了分子模型的模拟红外光谱，其与实验红外谱图吻合度良好，证明了峨山褐煤分子结构模型的准确性、合理性。分子结构模型的构建有利于直观地了解峨山褐煤的分子结构特征，从而有助于从微观分子角度研究峨山褐煤的宏观性质。同时，峨山褐煤分子结构模型可为其在热解、液化和气化等领域研究中提供理论指导。     

Overwriting information: Correlations,physical costs,and environment models

In this sequel to our previous study of the entropic and energetic costs of information erasure [N.G. Anderson, Phys. Lett. A 372 (2008) 5552], we consider direct overwriting of classical information encoded in a quantum-mechanical memory system interacting with a heat bath. Lower bounds on physical costs of overwriting – in both “single-shot” and “sequential” overwriting scenarios – are obtained from globally unitary quantum dynamics and entropic inequalities alone, all within a referential approach that grounds information content in correlations between physical system states. A heterogeneous environment model, required for consistent treatment of sequential overwriting, is introduced and used to establish and relate bounds for various cases.     

A fast parallel clustering algorithm for molecular simulation trajectories

We implemented a GPU‐powered parallel k‐centers algorithm to perform clustering on the conformations of molecular dynamics (MD) simulations. The algorithm is up to two orders of magnitude faster than the CPU implementation. We tested our algorithm on four protein MD simulation datasets ranging from the small Alanine Dipeptide to a 370‐residue Maltose Binding Protein (MBP). It is capable of grouping 250,000 conformations of the MBP into 4000 clusters within 40 seconds. To achieve this, we effectively parallelized the code on the GPU and utilize the triangle inequality of metric spaces. Furthermore, the algorithm's running time is linear with respect to the number of cluster centers. In addition, we found the triangle inequality to be less effective in higher dimensions and provide a mathematical rationale. Finally, using Alanine Dipeptide as an example, we show a strong correlation between cluster populations resulting from the k‐centers algorithm and the underlying density. © 2012 Wiley Periodicals, Inc.     

Construction of conformal mappings by generalized polarization tensors

We present a new systematic method to compute the Riemann mapping from the outside of the unit disc to the outside of a simply connected domain. We derive explicit relations between the coefficients of the Riemann mapping and the generalized polarization tensors associated with the domain. Because the generalized polarization tensors can be computed numerically, we are able to compute the coefficients of the Riemann mapping using these relations. Effectiveness of the method is validated by numerical examples. Copyright © 2014 John Wiley & Sons, Ltd.     

Fast enclosure for the minimum norm least squares solution of the matrix equation AXB = C

Fast algorithms for enclosing the minimum norm least squares solution of the matrix equation AXB = C are proposed. To develop these algorithms, theories for obtaining error bounds of numerical solutions are established. The error bounds obtained by these algorithms are verified in the sense that all the possible rounding errors have been taken into account. Techniques for accelerating the enclosure and obtaining smaller error bounds are introduced. Numerical results show the properties of the proposed algorithms. Copyright © 2015 John Wiley & Sons, Ltd.     

Are accurate computations of the 13C′ shielding feasible at the DFT level of theory?

The goal of this study is twofold. First, to investigate the relative influence of the main structural factors affecting the computation of the ¹³C′ shielding, namely, the conformation of the residue itself and the next nearest‐neighbor effects. Second, to determine whether calculation of the ¹³C′ shielding at the density functional level of theory (DFT), with an accuracy similar to that of the ¹³C^α shielding, is feasible with the existing computational resources. The DFT calculations, carried out for a large number of possible conformations of the tripeptide Ac‐G XY ‐NMe, with different combinations of X and Y residues, enable us to conclude that the accurate computation of the ¹³C′ shielding for a given residue X depends on the: (i) (?,ψ) backbone torsional angles of X ; (ii) side‐chain conformation of X ; (iii) (?,ψ) torsional angles of Y ; and (iv) identity of residue Y . Consequently, DFT‐based quantum mechanical calculations of the ¹³C′ shielding, with all these factors taken into account, are two orders of magnitude more CPU demanding than the computation, with similar accuracy, of the ¹³C^α shielding. Despite not considering the effect of the possible hydrogen bond interaction of the carbonyl oxygen, this work contributes to our general understanding of the main structural factors affecting the accurate computation of the ¹³C′ shielding in proteins and may spur significant progress in effort to develop new validation methods for protein structures. © 2013 Wiley Periodicals, Inc.     

Basis Sets Dependency in Constructing Spectroscopy-Accuracy Ab Initio Global Electric Dipole Moment Functions

Recently, more attention have been paid on the construction of dipole moment functions (DMF) using theoretical methods. However, the computational methods to construct DMFs are not validated as much as those for potential energy surfaces do. In this letter, using Ar...He as an example, we tested how spectroscopyaccuracy DMFs can be constructed using ab initio methods. We especially focused on the basis set dependency in this scenario, i.e., the convergence of DMF with the sizes of basis sets, basis set superposition error, and mid-bond functions. We also tested the explicitly correlated method, which converges with smaller basis sets than the conventional methods do. This work can serve as a pictorial sample of all these computational technologies behaving in the context of constructing DMFs.     

A survey on genomic data by privacy-preserving techniques perspective

Nowadays, the purpose of human genomics is widely emerging in health-related problems and also to achieve time and cost-efficient healthcare. Due to advancement in genomics and its research, development in privacy concerns is needed regarding querying, accessing and, storage and computation of the genomic data. While the genomic data is widely accessible, the privacy issues may emerge due to the untrusted third party (adversaries/researchers), they may reveal the information or strategy plans regarding the genome data of an individual when it is requested for research purposes. To mitigate this problem many privacy-preserving techniques are used along with cryptographic methods are briefly discussed. Furthermore, efficiency and accuracy in a secure and private genomic data computation are needed to be researched in future.