神经网络全局势函数在多相催化中的应用

当今的多相催化研究需要新的技术和方法从原子尺度上表征活性中心结构和反应中间体。本文作者课题组近期开发了理论模拟新技术来探索催化剂活性位点结构，即基于神经网络势函数的大规模原子模拟（LASP）软件中实现的全局神经网络势函数计算方法。本文介绍了该方法可以显著降低催化体系的计算代价，而维持与密度泛函理论同一级别的计算精度，从而解决多相催化中的许多复杂问题。本文对神经网络势函数方法的实现细节和目前已实现的应用场景进行了详细介绍。神经网络势函数可以用来预测材料晶体结构，理解高压氢化条件下TiO₂表面的结构演化和确定三元氧化物ZnCrO晶相中合成气制甲醇活性位点。最后文章分析了神经网络势函数的局限性和今后可能的三个研究方向，即材料性质预测、多元素体系神经网络势函数构造和化学反应拟合。     

Arabic sign language intelligent translator

ABSTRACT

Arabic sign language (ArSL) is method of communication between deaf communities in Arab countries; therefore, the development of systemsthat can recognize the gestures provides a means for the Deaf to easily integrate into society. In this research we implemented a computational structurefor an intelligent interpreter that automatically recognizes the isolated dynamic gestures. The proposed system recognizes and translates gesturesperformed with one or both hands. It comprises five subsystems, building dataset, video processing, feature extraction, mapping between ArSL and Arabictext, and text generation. To apply the system, 100-signs of ArSL was used, which was applied on 1500 video files. It's were divided into five classes:alphabet, numbers, "prepositions, pronouns and question words", Arabic life expressions, and "nouns and verbs". The evaluation indicated that thesystem automatically recognizes and translates isolated dynamic ArSL gestures by highly accurate manner. The results showed that the system accuracy is 95.8%.     

Enumeration of stereo,position and chiral isomers of polysubstituted giant fullerenes: applications to C180 and C240

Abstract

We have developed combinatorial generation function methods that combine M?bius inversion and character cycle indices for the enumeration of stereo, position and chiral isomers of icosahedral giant fullerenes C₁₈₀ and C₂₄₀. Techniques are also developed for the machine perception of symmetries of especially giant fullerenes. The techniques yield, symmetries, position, stereo and chiral isomers of giant fullerenes which we illustrate with applications to icosahedral C₁₈₀(I_h), and C₂₄₀(I_h). We have obtained combinatorial tables for the isomers of C₁₈₀X_k and C₂₄₀X_k. Our results point to errors in previous computations on C₂₄₀ permutations. We have also outlined applications to NMR and ESR spectroscopy.     

Applying Feature-Weighted Gradient Decent K-Nearest Neighbor to Select Promising Projects for Scientific Funding

Due to its outstanding ability in processing large quantity and high-dimensional data, machine learning models have been used in many cases, such as pattern recognition, classification, spam filtering, data mining and forecasting. As an outstanding machine learning algorithm, K-Nearest Neighbor (KNN) has been widely used in different situations, yet in selecting qualified applicants for winning a funding is almost new. The major problem lies in how to accurately determine the importance of attributes. In this paper, we propose a Feature-weighted Gradient Decent K-Nearest Neighbor (FGDKNN) method to classify funding applicants in to two types: approved ones or not approved ones. The FGDKNN is based on a gradient decent learning algorithm to update weight. It updatesthe weight of labels by minimizing error ratio iteratively, so that the importance of attributes can be described better. We investigate the performance of FGDKNN with Beijing Innofund. The results show that FGDKNN performs about 23%, 20%, 18%, 15% better than KNN, SVM, DT and ANN, respectively. Moreover, the FGDKNN has fast convergence time under different training scales, and has good performance under different settings.     

A Novel Beam Search to Improve Neural Machine Translation for English-Chinese

Neural Machine Translation (NMT) is an end-to-end learning approach for automated translation, overcoming the weaknesses of conventional phrase-based translation systems. Although NMT based systems have gained their popularity in commercial translation applications, there is still plenty of room for improvement. Being the most popular search algorithm in NMT, beam search is vital to the translation result. However, traditional beam search can produce duplicate or missing translation due to its target sequence selection strategy. Aiming to alleviate this problem, this paper proposed neural machine translation improvements based on a novel beam search evaluation function. And we use reinforcement learning to train a translation evaluation system to select better candidate words for generating translations. In the experiments, we conducted extensive experiments to evaluate our methods. CASIA corpus and the 1,000,000 pairs of bilingual corpora of NiuTrans are used in our experiments. The experiment results prove that the proposed methods can effectively improve the English to Chinese translation quality.     

基于机器视觉的手机电池表面缺陷检测

针对手机电池表面质量人工检测情况,开发了电池表面缺陷无损检测系统软件。首先电池表面经过倾斜矫正、感兴趣区域提取和字符灰度值修改等预处理操作,通过基于灰度密度分布和灰度差的自适应阈值亮度法对感兴趣区域进行子图像遍历,融合有重合区域的缺陷子图像并滤除没有明显缺陷的区域;然后采用支持向量机多种类分类法,提取二值图像像素分布规律作为训练特征,识别电池表面缺陷种类;最后设计了人机交互界面,确定最佳的可变参数,实验测试缺陷识别率达95%以上。     

带检测环节的制造单元布局优化

针对带检测环节的智能制造单元，考虑其具有随机性因素的特点，本文对其机器布局问题进行研究。首先对该智能制造单元的生产过程及特点进行分析，建立其机器布局优化问题的随机非线性整数规划的数学模型；然后建立该智能制造单元对应的仿真模型，对该优化问题进行求解；最后分析抽检率的变化对最优解造成的影响，并对该智能制造单元的性能指标进行方差分析，研究不同的布局方案和抽检率对系统性能的影响程度。研究成果为企业进行智能制造单元的机器布局提供决策依据。     

An effective method of bulk materials moisture measurement using capacitive sensors

When we speak about capacitance moisture meters for bulk materials we have to face with different values of dielectric permittivity for different bulk materials in dehydrated state, what causes a method error that can be named ‘type uncertainty’. Besides, different varieties of the same material have different values of dielectric permittivity, which depend from geographical origin, processing conditions etc. It can be hardly predicted automatically and type uncertainty can be compensated only in separate situations with the help of preliminary calibration. Main tasks of the research are to develop new comparison principle of moisture measurement with better accuracy due to effective compensation of physical, chemical and granulometric composition influence on the result of moisture measurement, develop new primary and secondary instrument transducers. Moisture sensor consists of four measuring capacitors. Two of them should be filled with a sample, which moisture content should be determined, and other pair of measuring capacitors should be filled with a same substance, but previously dehydrated. Mathematical models, developed to take into account granulometric composition of a bulk material were used to carry out a comparison analysis for three types of instrument measuring transducers. Obtained results proved that suggested principle of moisture measurement provides effective compensation of granulometric composition influence. Developed measuring principle had been experimentally tested what helped to confirm that it provides two times better compensation of different physical and chemical composition for different materials in comparison with the direct comparison method.     

Effect of Moving Speed of Charged Metallic Spherical Electrode on Electrostatic Discharge

In this investigation, the nature of the electrostatic discharge (ESD) that occurs when a charged object moves toward a stationary grounded object is experimentally clarified. The spark lengths, discharge currents, and induced voltages in a magnetic probe were measured when a charged metallic spherical electrode connected to a 422 pF capacitor approached a stationary grounded object, which was the current target, for different moving speeds of the charged metallic spherical electrode in a range of 1 mm/s to 100 mm/s. The charge voltages of the capacitor were +6.5 kV and +10 kV. Based on the results, the average gap length shortened with the speed of the spherical electrode. The average peak values of the discharge current and the induced voltage were likely to increase with the speed of the spherical electrode. The average rise times of the discharge current and the induced voltage were likely to drop with the speed of the spherical electrode. The relation between the spark length and the discharge current due to the ESD can be explained qualitatively by using an equation derived from the spark resistance formula proposed by Rompe and Weizel.     

Assessment of local strain field in adhesive layer of an unsymmetrically repaired CFRP panel using digital image correlation

The present study focuses on experimental investigation of through the thickness displacement and strain field in thin adhesive layer in single sided (unsymmetrical) patch repaired CFRP (carbon fiber reinforced polymer) panel under tensile load. Digital image correlation (DIC) technique is employed to acquire the displacement and strain (longitudinal, peel and shear) field. Experimental determination of shear transfer length based on shear strain field obtained from DIC is introduced to estimate the optimum overlap length which is an essential parameter in patch design for the repair of CFRP structures. Further, DIC experiment with magnified optics is performed to get an insight into complex and localized strain field over thin adhesive layer especially at critical zones leading to damage initiation. The failure mechanism, load displacement behavior, damage initiation and propagation are closely monitored using DIC. The influence of patch edge tapering on strain distribution in adhesive layer is also investigated. The DIC successfully captures the global and localized strain field at critical zones over thin adhesive layer and further helps in monitoring the damage based on strain anomalies. Strains are found to have maximum magnitude at the patch overlap edge and the shear strain level in adhesive layer is higher than the peel strain. Normal tapering increases the peel strain and has negligible influence on shear strain level in adhesive layer. The recommended overlap length is found to be consistent with the recommendation in the literature. Whole field strain pattern and the overlap length obtained from experiment are further compared with the finite element analysis results and they appear to be in good coherence.