Comparison study of exchange-correlation functionals on prediction of ground states and structural properties

Despite significant advances in first-principles calculation methods, there is no single exchange-correlation functional which predicts the ground state of materials without an error yet. We investigated how accurately ground states of binary semiconductors are described using 16 exchange-correlation functionals (with or without van der Waals corrections). LDA, PBEsol, SCAN (with or without rVV10 correction), and PBE with D3 van der Waals correction (zero or Becke-Johnson damping) show good predicting power. The lattice constants of stable phases were slightly better described by SCAN, PBEsol, PBE+D3 (Becke-Johnson damping), and MS2. We also propose a set of functionals to double-check the stability of new materials based on the majority vote.     

基于GA_XGBoost模型的大学生科研能力预测问题研究

科学评价大学生科研创新能力对我国科研水平的提高具有重要意义.采用机器学习模型来预测大学生科研能力可以起到良好的效果,提出一种GAXGBoost模型来实现对大学生的科研能力预测.此模型是以Xgboost算法为基础,然后充分利用遗传算法的全局搜索能力自动搜索Xgboost最优超参数,避免了人为经验调参不准确的缺陷,最后采用精英选择策略以此确保每一轮都是最佳的进化结果.通过分析表明,所采用的GAXGBoost模型在大学生科研能力预测的结果中具有很高的精度,将此模型与Logistic Regression、Random Forest、SVM等模型进行对比,GAXGBoost模型的预测精度最高.     

基于PBFT区块链技术的电网企业仓储系统

提出了一种基于实用拜占庭容错(PBFT)算法的区块链技术,首先对传统的实用拜占庭容错算法原理进行了阐述,该传统算法包含前期、需求、预准备、准备、确认、答复6个阶段,但传统算法具有实时性差、缺乏惩罚机制、带宽高的缺点。针对出现的这些问题,又对传统算法进行了改进,具体涉及记账节点、共识过程以及视图切换过程。通过测试进一步证明了该改进算法的实用性,并将该算法应用于电网企业中,构建的虚拟仓库实现了联储联备,降低了库存资金的耗费,并且提高了电网企业库存管理的效率。     

A signal adaptive diffusion filter for video coding: Mathematical framework and complexity reductions

In this paper we combine video compression and modern image processing methods. We construct novel iterative filter methods for prediction signals based on Partial Differential Equation (PDE) based methods. The mathematical framework of the employed diffusion filter class is given and some desirable properties are stated. In particular, two types of diffusion filters are constructed: a uniform diffusion filter using a fixed filter mask and a signal adaptive diffusion filter that incorporates the structures of the underlying prediction signal. The latter has the advantage of not attenuating existing edges while the uniform filter is less complex. The filters are embedded into a software based on HEVC with additional QTBT (Quadtree plus Binary Tree) and MTT (Multi-Type-Tree) block structure. In this setting, several measures to reduce the coding complexity of the tool are introduced, discussed and tested thoroughly. The coding complexity is reduced by up to 70% while maintaining over 80% of the gain. Overall, the diffusion filter method achieves average bitrate savings of 2.27% for Random Access having an average encoder runtime complexity of 119% and 117% decoder runtime complexity. For individual test sequences, results of 7.36% for Random Access are accomplished.     

一种快速解压的无损压缩算法

随着信息技术的不断发展,大量数据给存储和传输都带来了巨大的挑战。数据压缩能够有效减少数据量,方便数据的处理和传输。无损压缩是一种利用数据的冗余特点进行压缩的压缩方法,解压时可以完全还原数据而不会有任何失真。在研究LZO算法的快速解压原理基础上,设计了一种新的压缩算法。该算法通过减少压缩数据中压缩块的数量,降低了解压程序的执行开销。测试结果表明,新算法可实现比LZO算法更快的解压速度。     

应用膨胀算法提取目标的直接定位算法

为了解决被动雷达系统中的多发射源定位问题，提出了一种基于多重信号分类(MUSIC)算法和图像膨胀(IE)算法的直接定位方法。该方法结合了谱分析中的MUSIC思想，通过对接收量测协方差矩阵进行特征分析求解目标的位置。首先，在目标个数未知的前提下，利用Akaike信息准则(AIC)来确定模型阶数；然后，推导了基于MUSIC的定位代价函数；之后，利用图像膨胀算法处理得到的代价函数平面；最后，膨胀处理后的输出为目标个数及目标位置的估计值。提出的算法有效地解决了目标检测及提取的问题，能够确定多个目标的位置坐标，为后续的定位性能分析提供可能性，也保证了算法的完整性。进一步地分析了多个临近目标情况下影响目标提取性能的主要因素。     

A volatolomic approach using cerumen as biofluid to diagnose bovine intoxication by Stryphnodendron rotundifolium

An innovative volatolomic approach employs the detection of biomarkers present in cerumen (earwax) to identify cattle intoxication by Stryphnodendron rotundifolium Mart., Fabaceae (popularly known as barbatimão). S. rotundifolium is a poisonous plant with the toxic compound undefined and widely distributed throughout the Brazilian territory. Cerumen samples from cattle of two local Brazilian breeds (‘Curraleiro Pé-Duro’ and ‘Pantaneiro’) were collected during an experimental intoxication protocol and analyzed using headspace (HS)/GC–MS followed by multivariate analysis (genetic algorithm for a partial least squares, cluster analysis, and classification and regression trees). A total of 106 volatile organic metabolites were identified in the cerumen samples of bovines. The intoxication by S. rotundifolium influenced the cerumen volatolomic profile of the bovines throughout the intoxication protocol. In this way, it was possible to detect biomarkers for cattle intoxication. Among the biomarkers, 2-octyldecanol and 9-tetradecen-1-ol were able to discriminate all samples between intoxicated and nonintoxicated bovines. The cattle intoxication diagnosis by S. rotundifolium was accomplished by applying the cerumen analysis using HS/GC–MS, in an easy, accurate, and noninvasive way. Thus, the proposed bioanalytical chromatography protocol is a useful tool in veterinary applications to determine this kind of intoxication.     

Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR

A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated ¹H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs.     

Intelligent Information‐Centric Networking routing scheme under imprecise information

Information‐Centric Networking (ICN) has been accepted to overcome some weaknesses of the current Internet architecture, showing that “what is being exchanged” is more important than “who are exchanging information.” Given the inadequate considerations on Quality of Service (QoS) and energy saving in ICN routing, we propose in this paper a routing algorithm to enhance the two aspects. At first, on one hand, Cauchy distribution is used as a fuzzy model to evaluate users' QoS requirements, such as bandwidth, delay, and error rate; on the other hand, we formulate energy saving problem to evaluate the green quality of routing algorithm. Then, we design a link selection approach by considering QoS and energy saving, which belongs to a multi‐objective decision problem resolved by intelligent drops algorithm. Finally, we implement the proposed algorithm and compare it with the famous adaptive forwarding mechanism in terms of some significant metrics, and the experimental results reveal that the proposed algorithm is more efficient.