关于国家自然科学基金资助摩擦学基础研究的分析与讨论

本文首先对国家自然科学基金在１９８６－１９９１年间资助摩擦学基础研究的情况进行了简洁的分析，接着就其资助办法作了介绍，最后着重对如何利用科学基金促进摩擦学的发展问题作了讨论，指出应当把坚持应用摩擦学学科发展战略的研究成果、鼓励和支持创新性研究、积极支持交叉学科研究和注意扶植新的学科生长点、加强摩擦学研究与实际应用相结合和促进优秀青年摩擦学研究人才的迅速成长等作为国家自然科学基金资助摩擦学基础研究的     

A Bootstrap Framework for Aggregating within and between Feature Selection Methods

In the past decade, big data has become increasingly prevalent in a large number of applications. As a result, datasets suffering from noise and redundancy issues have necessitated the use of feature selection across multiple domains. However, a common concern in feature selection is that different approaches can give very different results when applied to similar datasets. Aggregating the results of different selection methods helps to resolve this concern and control the diversity of selected feature subsets. In this work, we implemented a general framework for the ensemble of multiple feature selection methods. Based on diversified datasets generated from the original set of observations, we aggregated the importance scores generated by multiple feature selection techniques using two methods: the Within Aggregation Method (WAM), which refers to aggregating importance scores within a single feature selection; and the Between Aggregation Method (BAM), which refers to aggregating importance scores between multiple feature selection methods. We applied the proposed framework on 13 real datasets with diverse performances and characteristics. The experimental evaluation showed that WAM provides an effective tool for determining the best feature selection method for a given dataset. WAM has also shown greater stability than BAM in terms of identifying important features. The computational demands of the two methods appeared to be comparable. The results of this work suggest that by applying both WAM and BAM, practitioners can gain a deeper understanding of the feature selection process.     

The definition of the toxicologically relevant applicability domain for the SNAr reaction for substituted pyridines and pyrimidines

This study outlines how results from a glutathione reactivity assay (so-called in chemico data) can be used to define the applicability domain for the nucleophilic aromatic substitution (S_NAr) reaction for nitrogen-containing aromatic compounds. S_NAr is one of the six mechanistic domains that have been shown to be important in toxicological endpoints in which the ability to bind covalently to a protein is a key molecular initiating event. This study has analysed experimental data (2 h RC₅₀ values), allowing a clear and interpretable structure–activity relationship to be developed for pyridines and pyrimidines which reside within the S_NAr domain. The in-ring nitrogen(s) act as activating groups in the S_NAr reaction. The position(s) of the in-ring nitrogen(s) as well as other activating groups, especially in relationship to the leaving group, affect reactive potency. The experimentally defined applicability domain has resulted in a series of structural alerts. These results build on early work on the benzene derivatives residing in the S_NAr domain. The definition of the applicability domain for the S_NAr reaction and the resulting structural alerts are likely to be beneficial in the development of computational tools for category formation and read-across in hazard identification, and the development of adverse outcome pathways.     

基于次梯度选取的非光滑优化强次可行方向法

本文结合次梯度选取技术及割平面法和强次可行方向法的思想,提出了一个求解目标函数非光滑约束优化问题的强次可行方向算法.通过设计一个新的寻找搜索方向子问题和构造新型线搜索,算法不仅能接受不可行的初始点,而且能保持迭代点的强次可行性,同时避免在可行域外目标函数值的不适度增加.算法具备全局收敛性,且初步的数值试验表明算法是稳定有效的.     

Spaces of idempotent measures of compact metric spaces

We investigate certain geometric properties of the spaces of idempotent measures. In particular, we prove that the space of idempotent measures on an infinite compact metric space is homeomorphic to the Hilbert cube.     

Toward multipurpose NMR experiments

Standard phase cycled NMR pulse sequences were generalized such that for each individual step of the pulse phase cycle the free induction decay is stored separately without phase correction. This is in contrast to the usual practice, where pulse responses are phase shifted immediately (by applying a ‘receiver phase’) and co‐added as they are stored. The approach used here allows one to extract different types of NMR information, which are usually referred to as different ‘experiments’, from the same raw data set a posteriori by using complex linear combinations. Storing the free induction decays of individual phase cycle steps separately and using specific linear combinations of these data to obtain a particular type of information increase the overall efficiency of a given set of NMR experiments substantially, because all information can be derived from a single multiplexed data set. This ‘super‐experiment’ requires only as much time as the most complex of the derived specific experiments alone. The principle of this multipurpose approach was demonstrated by performing different multiple‐quantum filtered COSY experiments. It also becomes possible to generate linear combinations, which differ from the conventionally acquired spectra a posteriori. For example, we implemented diagonal peak reduction by using zero‐ and single‐quantum filtered COSY contributions without requiring additional experiment time. Copyright © 2009 John Wiley & Sons, Ltd.     

NorTRACK product tracking system—development and implementation

This paper presents the experience gained by developers and users with implementation and operation of NorTRACK^TM, a real-time computerized product tracking system. A Programmable Logic Controller (PLC) collects and transfers data in real time to NorTRACK’s Oracle^TM database on a Windows NT^TM server network. After extensive development and Beta testing at MDS Nordion’s Canadian Irradiation Centre in Montreal, Canada, NorTRACK was installed in January 1997 with a new irradiation facility in Ethicon Endo-Surgery Inc.’s Albuquerque plant in the United States. NorTRACK communicates with the irradiator control and safety system, the plant's central manufacturing database, an innovative pallet staging and tote loading robot, and an automated dosimetry reading system. This integrated system allows the sterilization facility to monitor the irradiator operation and the flow of many products, through varied processing modes, continuously and reliably. As a result of operating with NorTRACK, both MDS Nordion’s CIC facility and the Endo-Surgery manufacturing site, are beginning to realize unique benefits in their respective operations. MDS Nordion is also initiating several future product enhancements and additional productivity modules. This paper describes the NorTRACK system, the various stages of the development project and Beta tests, and the experience of the users to date in their operations.     

Random frog: An efficient reversible jump Markov Chain Monte Carlo-like approach for variable selection with applications to gene selection and disease classification

The identification of disease-relevant genes represents a challenge in microarray-based disease diagnosis where the sample size is often limited. Among established methods, reversible jump Markov Chain Monte Carlo (RJMCMC) methods have proven to be quite promising for variable selection. However, the design and application of an RJMCMC algorithm requires, for example, special criteria for prior distributions. Also, the simulation from joint posterior distributions of models is computationally extensive, and may even be mathematically intractable. These disadvantages may limit the applications of RJMCMC algorithms. Therefore, the development of algorithms that possess the advantages of RJMCMC methods and are also efficient and easy to follow for selecting disease-associated genes is required. Here we report a RJMCMC-like method, called random frog that possesses the advantages of RJMCMC methods and is much easier to implement. Using the colon and the estrogen gene expression datasets, we show that random frog is effective in identifying discriminating genes. The top 2 ranked genes for colon and estrogen are Z50753, U00968, and Y10871_at, Z22536_at, respectively. (The source codes with GNU General Public License Version 2.0 are freely available to non-commercial users at: http://code.google.com/p/randomfrog/.)     

三维荧光光谱的特征区域选择方法

将数学中的二元凸函数判定和数据挖掘中的聚类分析方法结合,提出了针对三维荧光的光谱区域选择方法,并利用此种方法从光谱图中提取出含有丰富光谱信息的凸集区域。对水体中总有机碳的检测和白酒中黄曲霉素的检测进行了实验研究,实验结果表明,采用本文提出的三维荧光光谱区域选择方法提高了模型的精度,与利用全光谱所建立的回归模型相比,模型精度分别提高了6.17%和4.97%。