DVMS 1.5: A user manual (the data visualization and modeling system)

The data available during the drug discovery process is vast in amount and diverse in nature. To gain useful information from such data, an effective visualisation tool is required. To provide better visualisation facilities to the domain experts (screening scientist, biologist, chemist, etc.),we developed a software which is based on recently developed principled visualisation algorithms such as Generative Topographic Mapping (GTM) and Hierarchical Generative Topographic Mapping (HGTM). The software also supports conventional visualisation techniques such as Principal Component Analysis, NeuroScale, PhiVis, and Locally Linear Embedding (LLE). The software also provides global and local regression facilities . It supports regression algorithms such as Multilayer Perceptron (MLP), Radial Basis Functions network (RBF), Generalised Linear Models (GLM), Mixture of Experts (MoE), and newly developed Guided Mixture of Experts (GME). This user manual gives an overview of the purpose of the software tool, highlights some of the issues to be taken care while creating a new model, and provides information about how to install & use the tool. The user manual does not require the readers to have familiarity with the algorithms it implements. Basic computing skills are enough to operate the software.

Semi-supervised learning of hierarchical latent trait models for data visualisation

An interactive hierarchical Generative Topographic Mapping (HGTM) ¸iteH_GTM has been developed to visualise complex data sets. In this paper, we build a more general visualisation system by extending the HGTM visualisation system in 3 directions: bf (1) We generalize HGTM to noise models from the exponential family of distributions. The basic building block is the Latent Trait Model (LTM) developed in ¸iteKaban_pami. bf (2) We give the user a choice of initializing the child plots of the current plot in either em interactive, or em automatic mode. In the interactive mode the user interactively selects ``regions of interest'' as in ¸iteH_GTM, whereas in the automatic mode an unsupervised minimum message length (MML)-driven construction of a mixture of LTMs is employed. bf (3) We derive general formulas for magnification factors in latent trait models. Magnification factors are a useful tool to improve our understanding of the visualisation plots, since they can highlight the boundaries between data clusters. The unsupervised construction is particularly useful when high-level plots are covered with dense clusters of highly overlapping data projections, making it difficult to use the interactive mode. Such a situation often arises when visualizing large data sets. We illustrate our approach on a toy example and apply our system to three more complex real data sets.

Quantitative risk assessment of groundwater quality utilizing GIS technology and coupled groundwater models

The thesis presents a two-dimensional Risk Assessment Method (RAM) where the assessment of risk to the groundwater resources incorporates both the quantification of the probability of the occurrence of contaminant source terms, as well as the assessment of the resultant impacts. The approach emphasizes the need for a greater dependency on the potential pollution sources, rather than the traditional approach where assessment is based mainly on the intrinsic geo-hydrologic parameters. The risk is calculated using Monte Carlo simulation methods whereby random pollution events were generated to the same distribution as historically occurring events or a priori potential probability distribution. Integrated mathematical models then simulate contaminant concentrations at the predefined monitoring points within the aquifer. The spatial and temporal distributions of the concentrations were calculated from repeated realisations, and the number of times when a user defined concentration magnitude was exceeded is quantified as a risk. The method was setup by integrating MODFLOW-2000, MT3DMS and a FORTRAN coded risk model, and automated, using a DOS batch processing file. GIS software was employed in producing the input files and for the presentation of the results. The functionalities of the method, as well as its sensitivities to the model grid sizes, contaminant loading rates, length of stress periods, and the historical frequencies of occurrence of pollution events were evaluated using hypothetical scenarios and a case study. Chloride-related pollution sources were compiled and used as indicative potential contaminant sources for the case study. At any active model cell, if a random generated number is less than the probability of pollution occurrence, then the risk model will generate synthetic contaminant source term as an input into the transport model. The results of the applications of the method are presented in the form of tables, graphs and spatial maps. Varying the model grid sizes indicates no significant effects on the simulated groundwater head. The simulated frequency of daily occurrence of pollution incidents is also independent of the model dimensions. However, the simulated total contaminant mass generated within the aquifer, and the associated volumetric numerical error appear to increase with the increasing grid sizes. Also, the migration of contaminant plume advances faster with the coarse grid sizes as compared to the finer grid sizes. The number of daily contaminant source terms generated and consequently the total mass of contaminant within the aquifer increases in a non linear proportion to the increasing frequency of occurrence of pollution events. The risk of pollution from a number of sources all occurring by chance together was evaluated, and quantitatively presented as risk maps. This capability to combine the risk to a groundwater feature from numerous potential sources of pollution proved to be a great asset to the method, and a large benefit over the contemporary risk and vulnerability methods.

Updating finite element models using measured vibration data

The modelling of mechanical structures using finite element analysis has become an indispensable stage in the design of new components and products. Once the theoretical design has been optimised a prototype may be constructed and tested. What can the engineer do if the measured and theoretically predicted vibration characteristics of the structure are significantly different? This thesis considers the problems of changing the parameters of the finite element model to improve the correlation between a physical structure and its mathematical model. Two new methods are introduced to perform the systematic parameter updating. The first uses the measured modal model to derive the parameter values with the minimum variance. The user must provide estimates for the variance of the theoretical parameter values and the measured data. Previous authors using similar methods have assumed that the estimated parameters and measured modal properties are statistically independent. This will generally be the case during the first iteration but will not be the case subsequently. The second method updates the parameters directly from the frequency response functions. The order of the finite element model of the structure is reduced as a function of the unknown parameters. A method related to a weighted equation error algorithm is used to update the parameters. After each iteration the weighting changes so that on convergence the output error is minimised. The suggested methods are extensively tested using simulated data. An H frame is then used to demonstrate the algorithms on a physical structure.

Multi-topic information filtering with a single user profile

In Information Filtering (IF) a user may be interested in several topics in parallel. But IF systems have been built on representational models derived from Information Retrieval and Text Categorization, which assume independence between terms. The linearity of these models results in user profiles that can only represent one topic of interest. We present a methodology that takes into account term dependencies to construct a single profile representation for multiple topics, in the form of a hierarchical term network. We also introduce a series of non-linear functions for evaluating documents against the profile. Initial experiments produced positive results.

Numerical Comparison of the Drag Models of Granular Flows Applied to the Fast Pyrolysis of Biomass

The paper presents a comparison between the different drag models for granular flows developed in the literature and the effect of each one of them on the fast pyrolysis of wood. The process takes place on an 100 g/h lab scale bubbling fluidized bed reactor located at Aston University. FLUENT 6.3 is used as the modeling framework of the fluidized bed hydrodynamics, while the fast pyrolysis of the discrete wood particles is incorporated as an external user defined function (UDF) hooked to FLUENT’s main code structure. Three different drag models for granular flows are compared, namely the Gidaspow, Syamlal O’Brien, and Wen-Yu, already incorporated in FLUENT’s main code, and their impact on particle trajectory, heat transfer, degradation rate, product yields, and char residence time is quantified. The Eulerian approach is used to model the bubbling behavior of the sand, which is treated as a continuum. Biomass reaction kinetics is modeled according to the literature using a two-stage, semiglobal model that takes into account secondary reactions.

Sensing presence (PreSense) ontology : user modelling in the semantic sensor web

Increasingly, people's digital identities are attached to, and expressed through, their mobile devices. At the same time digital sensors pervade smart environments in which people are immersed. This paper explores different perspectives in which users' modelling features can be expressed through the information obtained by their attached personal sensors. We introduce the PreSense Ontology, which is designed to assign meaning to sensors' observations in terms of user modelling features. We believe that the Sensing Presence ( PreSense ) Ontology is a first step toward the integration of user modelling and "smart environments". In order to motivate our work we present a scenario and demonstrate how the ontology could be applied in order to enable context-sensitive services. © 2012 Springer-Verlag.

Sensemaking tools for understanding research literatures:design, implementation and user evaluation

This paper describes the work undertaken in the Scholarly Ontologies Project. The aim of the project has been to develop a computational approach to support scholarly sensemaking, through interpretation and argumentation, enabling researchers to make claims: to describe and debate their view of a document's key contributions and relationships to the literature. The project has investigated the technicalities and practicalities of capturing conceptual relations, within and between conventional documents in terms of abstract ontological structures. In this way, we have developed a new kind of index to distributed digital library systems. This paper reports a case study undertaken to test the sensemaking tools developed by the Scholarly Ontologies project. The tools used were ClaiMapper, which allows the user to sketch argument maps of individual papers and their connections, ClaiMaker, a server on which such models can be stored and saved, which provides interpretative services to assist the querying of argument maps across multiple papers and ClaimFinder, a novice interface to the search services in ClaiMaker.

Nootropia : a user profiling model based on a self-organising term network

Artificial Immune Systems are well suited to the problem of using a profile representation of an individual’s or a group’s interests to evaluate documents. Nootropia is a user profiling model that exhibits similarities to models of the immune system that have been developed in the context of autopoietic theory. It uses a self-organising term network that can represent a user’s multiple interests and can adapt to both short-term variations and substantial changes in them. This allows Nootropia to drift, constantly following changes in the user’s multiple interests, and, thus, to become structurally coupled to the user.

Originator or propagator? Incorporating social role theory into topic models for twitter content analysis

A large number of studies have been devoted to modeling the contents and interactions between users on Twitter. In this paper, we propose a method inspired from Social Role Theory (SRT), which assumes that a user behaves differently in different roles in the generation process of Twitter content. We consider the two most distinctive social roles on Twitter: originator and propagator, who respectively posts original messages and retweets or forwards the messages from others. In addition, we also consider role-specific social interactions, especially implicit interactions between users who share some common interests. All the above elements are integrated into a novel regularized topic model. We evaluate the proposed method on real Twitter data. The results show that our method is more effective than the existing ones which do not distinguish social roles. Copyright 2013 ACM.

Teallach - a flexible user - interface development environment for object database applications

The Teallach project has adapted model-based user-interface development techniques to the systematic creation of user-interfaces for object-oriented database applications. Model-based approaches aim to provide designers with a more principled approach to user-interface development using a variety of underlying models, and tools which manipulate these models. Here we present the results of the Teallach project, describing the tools developed and the flexible design method supported. Distinctive features of the Teallach system include provision of database-specific constructs, comprehensive facilities for relating the different models, and support for a flexible design method in which models can be constructed and related by designers in different orders and in different ways, to suit their particular design rationales. The system then creates the desired user-interface as an independent, fully functional Java application, with automatically generated help facilities.

Semisupervised learning of hierarchical latent trait models for data visualization

Recently, we have developed the hierarchical Generative Topographic Mapping (HGTM), an interactive method for visualization of large high-dimensional real-valued data sets. In this paper, we propose a more general visualization system by extending HGTM in three ways, which allows the user to visualize a wider range of data sets and better support the model development process. 1) We integrate HGTM with noise models from the exponential family of distributions. The basic building block is the Latent Trait Model (LTM). This enables us to visualize data of inherently discrete nature, e.g., collections of documents, in a hierarchical manner. 2) We give the user a choice of initializing the child plots of the current plot in either interactive, or automatic mode. In the interactive mode, the user selects "regions of interest," whereas in the automatic mode, an unsupervised minimum message length (MML)-inspired construction of a mixture of LTMs is employed. The unsupervised construction is particularly useful when high-level plots are covered with dense clusters of highly overlapping data projections, making it difficult to use the interactive mode. Such a situation often arises when visualizing large data sets. 3) We derive general formulas for magnification factors in latent trait models. Magnification factors are a useful tool to improve our understanding of the visualization plots, since they can highlight the boundaries between data clusters. We illustrate our approach on a toy example and evaluate it on three more complex real data sets. © 2005 IEEE.

Sensing presence (PreSense) ontology:user modelling in the semantic sensor web

Increasingly, people's digital identities are attached to, and expressed through, their mobile devices. At the same time digital sensors pervade smart environments in which people are immersed. This paper explores different perspectives in which users' modelling features can be expressed through the information obtained by their attached personal sensors. We introduce the PreSense Ontology, which is designed to assign meaning to sensors' observations in terms of user modelling features. We believe that the Sensing Presence ( PreSense ) Ontology is a first step toward the integration of user modelling and "smart environments". In order to motivate our work we present a scenario and demonstrate how the ontology could be applied in order to enable context-sensitive services. © 2012 Springer-Verlag.

Incorporating social role theory into topic models for social media content analysis

In this paper, we explore the idea of social role theory (SRT) and propose a novel regularized topic model which incorporates SRT into the generative process of social media content. We assume that a user can play multiple social roles, and each social role serves to fulfil different duties and is associated with a role-driven distribution over latent topics. In particular, we focus on social roles corresponding to the most common social activities on social networks. Our model is instantiated on microblogs, i.e., Twitter and community question-answering (cQA), i.e., Yahoo! Answers, where social roles on Twitter include "originators" and "propagators", and roles on cQA are "askers" and "answerers". Both explicit and implicit interactions between users are taken into account and modeled as regularization factors. To evaluate the performance of our proposed method, we have conducted extensive experiments on two Twitter datasets and two cQA datasets. Furthermore, we also consider multi-role modeling for scientific papers where an author's research expertise area is considered as a social role. A novel application of detecting users' research interests through topical keyword labeling based on the results of our multi-role model has been presented. The evaluation results have shown the feasibility and effectiveness of our model.

Enhanced connectivity and QoE through LTE-WiFi interworking in Smart Cities

Mobile communication and networking infrastructures play an important role in the development of smart cities, to support real-time information exchange and management required in modern urbanization. Mobile WiFi devices that help offloading data traffic from the macro-cell base station and serve the end users within a closer range can significantly improve the connectivity of wireless communications between essential components including infrastructural and human devices in a city. However, this offloading function through interworking between LTE and WiFi systems will change the pattern of resource distributions operated by the base station. In this paper, a resource allocation scheme is proposed to ensure stable service coverage and end-user quality of experience (QoE) when offloading takes place in a macro-cell environment. In this scheme, a rate redistribution algorithm is derived to form a parametric scheduler to meet the required levels of efficiency and fairness, guided by a no-reference quality assessment metric. We show that the performance of resource allocation can be regulated by this scheduler without affecting the service coverage offered by the WLAN access point. The performances of different interworking scenarios and macro-cell scheduling policies are also compared.