Hierarchical sampling for metastable conformers determines biomolecular recognition: the case of malectin and diglucosylated N-glycan interactions

Structural information over the entire course of binding interactions based on the analyses of energy landscapes is described, which provides a framework to understand the events involved during biomolecular recognition. Conformational dynamics of malectin's exquisite selectivity for diglucosylated N-glycan (Dig-N-glycan), a highly flexible oligosaccharide comprising of numerous dihedral torsion angles, are described as an example. For this purpose, a novel approach based on hierarchical sampling for acquiring metastable molecular conformations constituting low-energy minima for understanding the structural features involved in a biologic recognition is proposed. For this purpose, four variants of principal component analysis were employed recursively in both Cartesian space and dihedral angles space that are characterized by free energy landscapes to select the most stable conformational substates. Subsequently, k-means clustering algorithm was implemented for geometric separation of the major native state to acquire a final ensemble of metastable conformers. A comparison of malectin complexes was then performed to characterize their conformational properties. Analyses of stereochemical metrics and other concerted binding events revealed surface complementarity, cooperative and bidentate hydrogen bonds, water-mediated hydrogen bonds, carbohydrate-aromatic interactions including CH-pi and stacking interactions involved in this recognition. Additionally, a striking structural transition from loop to beta-strands in malectin CRD upon specific binding to Dig-N-glycan is observed. The interplay of the above-mentioned binding events in malectin and Dig-N-glycan supports an extended conformational selection model as the underlying binding mechanism.

Delineation of homogeneous hydrometeorological regions using wavelet-based global fuzzy cluster analysis

Identification of homogeneous hydrometeorological regions (HMRs) is necessary for various applications. Such regions are delineated by various approaches considering rainfall and temperature as two key variables. In conventional approaches, formation of regions is based on principal components (PCs)/statistics/indices determined from time series of the key variables at monthly and seasonal scales. An issue with use of PCs for regionalization is that they have to be extracted from contemporaneous records of hydrometeorological variables. Therefore, delineated regions may not be effective when the available records are limited over contemporaneous time period. A drawback associated with the use of statistics/indices is that they do not provide effective representation of the key variables when the records exhibit non-stationarity. Consequently, the resulting regions may not be effective for the desired purpose. To address these issues, a new approach is proposed in this article. The approach considers information extracted from wavelet transformations of the observed multivariate hydrometeorological time series as the basis for regionalization by global fuzzy c-means clustering procedure. The approach can account for dynamic variability in the time series and its non-stationarity (if any). Effectiveness of the proposed approach in forming HMRs is demonstrated by application to India, as there are no prior attempts to form such regions over the country. Drought severity-area-frequency (SAF) curves are constructed corresponding to each of the newly formed regions for the use in regional drought analysis, by considering standardized precipitation evapotranspiration index (SPEI) as the drought indicator.

Neuro-Fuzzy genetic system for selection of construction project managers

Choosing a project manager for a construction project—particularly, large projects—is a critical project decision. The selection process involves different criteria and should be in accordance with company policies and project specifications. Traditionally, potential candidates are interviewed and the most qualified are selected in compliance with company priorities and project conditions. Precise computing models that could take various candidates’ information into consideration and then pinpoint the most qualified person with a high degree of accuracy would be beneficial. On the basis of the opinions of experienced construction company managers, this paper, through presenting a fuzzy system, identifies the important criteria in selecting a project manager. The proposed fuzzy system is based on IF-THEN rules; a genetic algorithm improves the overall accuracy as well as the functions used by the fuzzy system to make initial estimates of the cluster centers for fuzzy c-means clustering. Moreover, a back-propagation neutral network method was used to train the system. The optimal measures of the inference parameters were identified by calculating the system’s output error and propagating this error within the system. After specifying the system parameters, the membership function parameters—which by means of clustering and projection were approximated—were tuned with the genetic algorithm. Results from this system in selecting project managers show its high capability in making high-quality personnel predictions

Structuring technological information for technology roadmapping: Data mining approach

Most research on technology roadmapping has focused on its practical applications and the development of methods to enhance its operational process. Thus, despite a demand for well-supported, systematic information, little attention has been paid to how/which information can be utilised in technology roadmapping. Therefore, this paper aims at proposing a methodology to structure technological information in order to facilitate the process. To this end, eight methods are suggested to provide useful information for technology roadmapping: summary, information extraction, clustering, mapping, navigation, linking, indicators and comparison. This research identifies the characteristics of significant data that can potentially be used in roadmapping, and presents an approach to extracting important information from such raw data through various data mining techniques including text mining, multi-dimensional scaling and K-means clustering. In addition, this paper explains how this approach can be applied in each step of roadmapping. The proposed approach is applied to develop a roadmap of radio-frequency identification (RFID) technology to illustrate the process practically. © 2013 © 2013 Taylor & Francis.

一种基于动态自适应数据窗口的模糊k-均值聚类缺失数据估算算法

完整性是数据质量的一个重要维度,由于数据本身固有的不确定性、采集的随机性及不准确性,导致现实应用中产生了大量具有如下特点的数据集:1)数据规模庞大;2)数据往往是不完整、不准确的.因此将大规模数据集分段到不同的数据窗口中处理是数据处理的重要方法,但缺失数据估算的相关研究大都忽视了数据集的特点和窗口的应用,而且回定大小的数据窗17容易造成算法的准确性和性能受窗口大小及窗口内数据值分布的影响.假设数据满足一定的领域相关的约束,首先提出了一种新的基于时间的动态自适应数据窗口检测算法,并基于此窗口提出了一种改进的模糊k-均值聚类算法来进行不完整数据的缺失数据估算.实验表明较之其他算法,不仅能更适应数据集的特点,具有较好的性能,而且能够保证准确性.

聚类引导搜索的移动机器人路径规划方法

本文提出一种聚类引导搜索（cluster guide searching，CGS）的路径规划方法。采用基于最大最小距离的K均值聚类方法对样本进行离线聚类学习，学习结果以相似环境相似决策的知识形式进行存储。路径规划过程中，机器人在线整理环境信息，获得输入空间样本，通过与知识库匹配，检索到最近的类别，然后在该类别内部采用速度优先策略和方向优先策略交替的方式搜索输出空间。若知识不完备导致检索失败，可重启线性规划算法（linear programming，LP）进行在线路径规划，并更新聚类知识库。仿真结果表明该方法是一种有效的路径规划学习方法。

基于多特征模糊聚类的图像融合方法

首先利用模糊C-均值聚类算法在多特征形成的特征空间上对图像进行区域分割,并在此基础上对区域进行多尺度小波分解;然后利用柯西函数构造区域的模糊相似度,应用模糊相似度及区域信息量构造加权因子,从而得到融合图像的小波系数;最后利用小波逆变换得到融合图像·采用均方根误差、峰值信噪比、熵、交叉熵和互信息5种准则评价融合算法的性能·实验结果表明,文中方法具有良好的融合特性·

改进的基于区域的运动目标分割方法

针对视频监控系统,提出了一种改进的基于区域的运动目标分割方法。与传统方法相比,在运动检测阶段,结合时域差分和背景差分进行运动检测,并通过自适应方法进行背景更新;在差分图像二值化时,采用自适应阈值方法来代替传统的手工确定阈值法;对于区域分割,使用基于加权平方欧式距离的均值聚类算法代替传统的均值聚类算法。实验结果表明该改进方法比传统方法具有更好的实时性、鲁棒性和有效性。

基于改进的模糊C均值的BP分类器设计

提出了一种基于改进模糊C均值的BP神经网络分类器的设计,通过改进的模糊C均值算法对大量的数据进行聚类划分,然后设计BP神经网络对划分后的数据进行训练和测试,最后由计算机进行综合判断.试验证明该分类器是有效的,可以对高速公路车辆的车型进行迅速判别.

Web Mediators for Accessible Browsing

We present a highly accurate method for classifying web pages based on link percentage, which is the percentage of text characters that are parts of links normalized by the number of all text characters on a web page. K-means clustering is used to create unique thresholds to differentiate index pages and article pages on individual web sites. Index pages contain mostly links to articles and other indices, while article pages contain mostly text. We also present a novel link grouping algorithm using agglomerative hierarchical clustering that groups links in the same spatial neighborhood together while preserving link structure. Grouping allows users with severe disabilities to use a scan-based mechanism to tab through a web page and select items. In experiments, we saw up to a 40-fold reduction in the number of commands needed to click on a link with a scan-based interface, which shows that we can vastly improve the rate of communication for users with disabilities. We used web page classification and link grouping to alter web page display on an accessible web browser that we developed to make a usable browsing interface for users with disabilities. Our classification method consistently outperformed a baseline classifier even when using minimal data to generate article and index clusters, and achieved classification accuracy of 94.0% on web sites with well-formed or slightly malformed HTML, compared with 80.1% accuracy for the baseline classifier.

Classifying Network Protocols: A ‘2 Way’ Flow Approach

The identification and classification of network traffic and protocols is a vital step in many quality of service and security systems. Traffic classification strategies must evolve, alongside the protocols utilising the Internet, to overcome the use of ephemeral or masquerading port numbers and transport layer encryption. This research expands the concept of using machine learning on the initial statistics of flow of packets to determine its underlying protocol. Recognising the need for efficient training/retraining of a classifier and the requirement for fast classification, the authors investigate a new application of k-means clustering referred to as 'two-way' classification. The 'two-way' classification uniquely analyses a bidirectional flow as two unidirectional flows and is shown, through experiments on real network traffic, to improve classification accuracy by as much as 18% when measured against similar proposals. It achieves this accuracy while generating fewer clusters, that is, fewer comparisons are needed to classify a flow. A 'two-way' classification offers a new way to improve accuracy and efficiency of machine learning statistical classifiers while still maintaining the fast training times associated with the k-means.

Selection of burst-like transients and stochastic variables using multi-brand image differencing in the Pan-STARRS1 Medium Deep Survey

We present a novel method for the light-curve characterization of Pan-STARRS1 Medium Deep Survey (PS1 MDS) extragalactic sources into stochastic variables (SVs) and burst-like (BL) transients, using multi-band image-differencing time-series data. We select detections in difference images associated with galaxy hosts using a star/galaxy catalog extracted from the deep PS1 MDS stacked images, and adopt a maximum a posteriori formulation to model their difference-flux time-series in four Pan-STARRS1 photometric bands gP1, rP1, iP1, and zP1. We use three deterministic light-curve models to fit BL transients; a Gaussian, a Gamma distribution, and an analytic supernova (SN) model, and one stochastic light-curve model, the Ornstein-Uhlenbeck process, in order to fit variability that is characteristic of active galactic nuclei (AGNs). We assess the quality of fit of the models band-wise and source-wise, using their estimated leave-out-one cross-validation likelihoods and corrected Akaike information criteria. We then apply a K-means clustering algorithm on these statistics, to determine the source classification in each band. The final source classification is derived as a combination of the individual filter classifications, resulting in two measures of classification quality, from the averages across the photometric filters of (1) the classifications determined from the closest K-means cluster centers, and (2) the square distances from the clustering centers in the K-means clustering spaces. For a verification set of AGNs and SNe, we show that SV and BL occupy distinct regions in the plane constituted by these measures. We use our clustering method to characterize 4361 extragalactic image difference detected sources, in the first 2.5 yr of the PS1 MDS, into 1529 BL, and 2262 SV, with a purity of 95.00% for AGNs, and 90.97% for SN based on our verification sets. We combine our light-curve classifications with their nuclear or off-nuclear host galaxy offsets, to define a robust photometric sample of 1233 AGNs and 812 SNe. With these two samples, we characterize their variability and host galaxy properties, and identify simple photometric priors that would enable their real-time identification in future wide-field synoptic surveys.

Modelos de resposta à interação entre fármacos anestésicos : análise de regressão e análise de Clusters

Os avanços tecnológicos e científicos, na área da saúde, têm vindo a aliar áreas como a Medicina e a Matemática, cabendo à ciência adequar de forma mais eficaz os meios de investigação, diagnóstico, monitorização e terapêutica. Os métodos desenvolvidos e os estudos apresentados nesta dissertação resultam da necessidade de encontrar respostas e soluções para os diferentes desafios identificados na área da anestesia. A índole destes problemas conduz, necessariamente, à aplicação, adaptação e conjugação de diferentes métodos e modelos das diversas áreas da matemática. A capacidade para induzir a anestesia em pacientes, de forma segura e confiável, conduz a uma enorme variedade de situações que devem ser levadas em conta, exigindo, por isso, intensivos estudos. Assim, métodos e modelos de previsão, que permitam uma melhor personalização da dosagem a administrar ao paciente e por monitorizar, o efeito induzido pela administração de cada fármaco, com sinais mais fiáveis, são fundamentais para a investigação e progresso neste campo. Neste contexto, com o objetivo de clarificar a utilização em estudos na área da anestesia de um ajustado tratamento estatístico, proponho-me abordar diferentes análises estatísticas para desenvolver um modelo de previsão sobre a resposta cerebral a dois fármacos durante sedação. Dados obtidos de voluntários serão utilizados para estudar a interação farmacodinâmica entre dois fármacos anestésicos. Numa primeira fase são explorados modelos de regressão lineares que permitam modelar o efeito dos fármacos no sinal cerebral BIS (índice bispectral do EEG – indicador da profundidade de anestesia); ou seja estimar o efeito que as concentrações de fármacos têm na depressão do eletroencefalograma (avaliada pelo BIS). Na segunda fase deste trabalho, pretende-se a identificação de diferentes interações com Análise de Clusters bem como a validação do respetivo modelo com Análise Discriminante, identificando grupos homogéneos na amostra obtida através das técnicas de agrupamento. O número de grupos existentes na amostra foi, numa fase exploratória, obtido pelas técnicas de agrupamento hierárquicas, e a caracterização dos grupos identificados foi obtida pelas técnicas de agrupamento k-means. A reprodutibilidade dos modelos de agrupamento obtidos foi testada através da análise discriminante. As principais conclusões apontam que o teste de significância da equação de Regressão Linear indicou que o modelo é altamente significativo. As variáveis propofol e remifentanil influenciam significativamente o BIS e o modelo melhora com a inclusão do remifentanil. Este trabalho demonstra ainda ser possível construir um modelo que permite agrupar as concentrações dos fármacos, com base no efeito no sinal cerebral BIS, com o apoio de técnicas de agrupamento e discriminantes. Os resultados desmontram claramente a interacção farmacodinâmica dos dois fármacos, quando analisamos o Cluster 1 e o Cluster 3. Para concentrações semelhantes de propofol o efeito no BIS é claramente diferente dependendo da grandeza da concentração de remifentanil. Em suma, o estudo demostra claramente, que quando o remifentanil é administrado com o propofol (um hipnótico) o efeito deste último é potenciado, levando o sinal BIS a valores bastante baixos.

A data-mining-based methodology for transmission expansion planning

In recent decades, all over the world, competition in the electric power sector has deeply changed the way this sector’s agents play their roles. In most countries, electric process deregulation was conducted in stages, beginning with the clients of higher voltage levels and with larger electricity consumption, and later extended to all electrical consumers. The sector liberalization and the operation of competitive electricity markets were expected to lower prices and improve quality of service, leading to greater consumer satisfaction. Transmission and distribution remain noncompetitive business areas, due to the large infrastructure investments required. However, the industry has yet to clearly establish the best business model for transmission in a competitive environment. After generation, the electricity needs to be delivered to the electrical system nodes where demand requires it, taking into consideration transmission constraints and electrical losses. If the amount of power flowing through a certain line is close to or surpasses the safety limits, then cheap but distant generation might have to be replaced by more expensive closer generation to reduce the exceeded power flows. In a congested area, the optimal price of electricity rises to the marginal cost of the local generation or to the level needed to ration demand to the amount of available electricity. Even without congestion, some power will be lost in the transmission system through heat dissipation, so prices reflect that it is more expensive to supply electricity at the far end of a heavily loaded line than close to an electric power generation. Locational marginal pricing (LMP), resulting from bidding competition, represents electrical and economical values at nodes or in areas that may provide economical indicator signals to the market agents. This article proposes a data-mining-based methodology that helps characterize zonal prices in real power transmission networks. To test our methodology, we used an LMP database from the California Independent System Operator for 2009 to identify economical zones. (CAISO is a nonprofit public benefit corporation charged with operating the majority of California’s high-voltage wholesale power grid.) To group the buses into typical classes that represent a set of buses with the approximate LMP value, we used two-step and k-means clustering algorithms. By analyzing the various LMP components, our goal was to extract knowledge to support the ISO in investment and network-expansion planning.

Urban Detection From Hyperspectral Images Using Dimension-Reduction Model and Fusion of Multiple Segmentations Based on Stuctural and Textural Features

Ce mémoire de maîtrise présente une nouvelle approche non supervisée pour détecter et segmenter les régions urbaines dans les images hyperspectrales. La méthode proposée n ́ecessite trois étapes. Tout d’abord, afin de réduire le coût calculatoire de notre algorithme, une image couleur du contenu spectral est estimée. A cette fin, une étape de réduction de dimensionalité non-linéaire, basée sur deux critères complémentaires mais contradictoires de bonne visualisation; à savoir la précision et le contraste, est réalisée pour l’affichage couleur de chaque image hyperspectrale. Ensuite, pour discriminer les régions urbaines des régions non urbaines, la seconde étape consiste à extraire quelques caractéristiques discriminantes (et complémentaires) sur cette image hyperspectrale couleur. A cette fin, nous avons extrait une série de paramètres discriminants pour décrire les caractéristiques d’une zone urbaine, principalement composée d’objets manufacturés de formes simples g ́eométriques et régulières. Nous avons utilisé des caractéristiques texturales basées sur les niveaux de gris, la magnitude du gradient ou des paramètres issus de la matrice de co-occurrence combinés avec des caractéristiques structurelles basées sur l’orientation locale du gradient de l’image et la détection locale de segments de droites. Afin de réduire encore la complexité de calcul de notre approche et éviter le problème de la ”malédiction de la dimensionnalité” quand on décide de regrouper des données de dimensions élevées, nous avons décidé de classifier individuellement, dans la dernière étape, chaque caractéristique texturale ou structurelle avec une simple procédure de K-moyennes et ensuite de combiner ces segmentations grossières, obtenues à faible coût, avec un modèle efficace de fusion de cartes de segmentations. Les expérimentations données dans ce rapport montrent que cette stratégie est efficace visuellement et se compare favorablement aux autres méthodes de détection et segmentation de zones urbaines à partir d’images hyperspectrales.