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.     

Ultrahigh Loading Copper Single Atom Catalyst for Palladium-free Wacker Oxidation

Wacker oxidation is an industry-adopted process to transform olefins into value-added epoxides and carbonyls. However, traditional Wacker oxidation involves the use of homogeneous palladium and copper catalysts for the olefin addition and reductive elimination. Here, we demonstrated an ultrahigh loading Cu single atom catalyst(14% Cu, mass fraction) for the palladium-free Wacker oxidation of 4-vinylanisole into the corresponding ketone with N-methylhydroxylamine hydrochloride as an additive under mild conditions. Mechanistic studies by ¹⁸O and deuterium isotope labelling revealed a hydrogen shift mechanism in this palladium-free process using N-methylhydroxylamine hydrochloride as the oxygen source. The reaction scope can be further extended to Kucherov oxidation. Our study paves the way to replace noble metal catalysts in the traditional homogeneous processes with single atom catalysts.     

紫色球杆菌视紫红质光谱特性的机器学习研究

近年来，机器学习等人工智能技术被应用于蛋白质工程，其在蛋白质结构、功能预测、催化活性等研究中具有独特优势。在未知蛋白质结构的情况下，将蛋白质序列和功能特性与机器学习相结合，基于序列-活性关系（innovative sequence-activity relationship，ISAR）算法，将蛋白质氨基酸序列数字化，用快速傅里叶变换（fast four transform，FFT）进行预处理，再进行偏最小二乘回归建模，可在数据集较少情况下拟合得到最佳模型。通过机器学习对紫色球杆菌视紫红质（gloeobacter violaceus rhodopsin，GR）的突变体蛋白质氨基酸序列与光谱最大吸收波长进行建模，获得了最佳模型。用最佳索引LEVM760106建模得到的确定系数R² 为0.944，均方误差E为11.64。用小波变换进行的预处理，其R² 虽也约为0.944，但E大于11.64，不及FFT进行的预处理。方法较好地解决了蛋白质序列与功能特性之间的数学建模问题，在蛋白质工程中可为预测更优的突变体提供支持。     

可重构制造系统重组过程中设备选择模型的研究

根据生产任务选择加工设备进行制造资源重组是实现可重构制造系统的关键问题之一，由于设备的选择涉及到多种因素，既有定量指标，又有定性指标，传统的依靠人工经验的方法显得力不从心。本文首先结合实际情况，提出了一套设备选择评价体系，通过对模糊判断矩阵采用最小对数二乘法确定各评价因素的权重系数，针对定性指标和定量指标采用不同的方法确定其性能指标值，通过模糊积分对评判指标进行综合评判，最后进行了实例研究。所提出的方法有效地简化了决策过程，为可重构制造系统设备选择提供了一套行之有效的方法。     

考虑货架存放期的经济批量排产问题的求解

在化工、造纸、制药、钢铁等工业生产中，一台设备或一条生产线可以生产多种产品的情况很常见。在生产中，如何安排各类产品的生产顺序以及生产数量显得十分重要。这类问题通常称作经济批量排产问题，这类问题是生产库存中的经典问题。本文研究的经济批量排产问题考虑了产品货架存放期因素，针对以往研究的不足，本文提出用批量变动方法求解该类问题，由计算结果显示，按照这种排产方法花费的成本要低于其他两种经济批量排产问题常用的方法。     

一种新型彩色三维光学成像系统

提出一种新型三维彩色光学数字成像系统。此系统利用投影结构光对现实世界中的物体进行数字化，同时得到对应的彩色纹理。详细介绍了系统的硬件设计和软件体系结构设计，得到物体彩色纹理的两种不同方法；直接获取和从编码条纹中提取，给出了用该系统得到的实验结果并简单评价了系统的性能。此系统在反求工程、影视制作、三维游戏制作、医学应用等方面有远大的应用前景。     

光突发交换网络中最长队列优先调度组装机制

提出了光突发交换网络中的最长队列优先调度（LQF-SA）机制，将边缘节点的突发组装和突发调度两种技术紧密结合在一起.在现实网络中，业务通常是非均匀分布的，即在某些源宿对之间存在更大的业务流量.仿真结果表明，LQF-SA机制可以很好地完成非均匀分布业务流的组装.即使在均匀分布业务流输入下，LQF-SA机制在突发大小分布、组装效率和突发丢失率等方面也优于已提出的轮询调度组装（RR-SA）机制.     

平行机半在线排序问题研究(Ⅰ)

对半在线平行机排序问题的研究进展作了详细综述和进一步探讨。文章给出半在线排序问题的背景、定义、分类和求解。介绍它们定义和在不同机器环境和目标函数下半在线排序问题分类，以及第一类半在线模型的近似算法的设计及其竞争比分析。     

An AFM, XPS and electrochemical study of molecular electroactive monolayers formed by wet chemistry functionalization of H-terminated Si(1 0 0) with vinylferrocene

Molecular electroactive monolayers have been produced from vinylferrocene (VFC) via light-assisted surface anchoring to H-terminated n- and p-Si(1 0 0) wafers prepared via wet chemistry, in a controlled atmosphere. The resulting Si-C bound hybrids have been characterized by means of XPS and AFM. Their performance as semiconductor functionalized electrodes and their surface composition have been followed by combining electrochemical and XPS measurements on the same samples, before and after use in an electrochemical cell. White-light photoactivated anchoring at short (1 h) exposure times has resulted in a mild route, with a very limited impact on the initial quality of the silicon substrate. In fact, the functionalized Si surface results negligibly oxidized, and the C/Fe atomic ratio is close to the value expected for the pure molecular species. The VFC/Si hybrids can be described as (η⁵-C₅H₅)Fe²⁺(η⁵-C₅H₄)-CH₂-CH₂-Si species, on the basis of XPS results. Electrochemical methods have been applied in order to investigate the role played by a robust, covalent Si-C anchoring mode towards substrate-molecule electronic communication, a crucial issue for a perspective development of molecular electronics devices. The response found from cyclic voltammograms for p-Si(1 0 0) functionalized electrodes, run in the dark and under illumination, has shown that the electron transfer is not limited by the number of charge carriers, confirming the occurrence of electron transfer via the Si valence band. The hybrids have shown a noticeable electrochemical stability and reversibility under cyclic voltammetry (cv), and the trend in peak current intensity vs. the scan rate was linear. The molecule-Si bond is preserved even after thousands of voltammetric cycles, although the surface coverage, evaluated from cv and XPS, decreases in the same sequence. An increasingly larger surface concentration of Fe³⁺ at the expenses of Fe²⁺ redox centers has been found at increasing number of cv’s, experimentally associated with the growth of silicon oxide. Surface SiO⁻ groups from deprotonated silanol termination, induced by the electrochemical treatments, are proposed as the associated counterions for the Fe³⁺ species. They could be responsible for the observed decrease in the electron transfer rate constant with electrode ageing.     

资源有限的加权总完工时间单机排序问题

本讨论资源有限的加权总工时间单机排序问题，对现在仍为OPEN问题1｜pj=bj-ajuj，∑uj≤U｜∑wjCj给出了一个有关最优解中最优资源分配的重要性质，并利用该性质分别给出了三种情况bj=b,wj=w,aj=a；bj=b,wj=w,uj=u；aj=a,wj=w,uj=u的最优算法。