Visualization of molecular fingerprints

A visualization plot of a data set of molecular data is a useful tool for gaining insight into a set of molecules. In chemoinformatics, most visualization plots are of molecular descriptors, and the statistical model most often used to produce a visualization is principal component analysis (PCA). This paper takes PCA, together with four other statistical models (NeuroScale, GTM, LTM, and LTM-LIN), and evaluates their ability to produce clustering in visualizations not of molecular descriptors but of molecular fingerprints. Two different tasks are addressed: understanding structural information (particularly combinatorial libraries) and relating structure to activity. The quality of the visualizations is compared both subjectively (by visual inspection) and objectively (with global distance comparisons and local k-nearest-neighbor predictors). On the data sets used to evaluate clustering by structure, LTM is found to perform significantly better than the other models. In particular, the clusters in LTM visualization space are consistent with the relationships between the core scaffolds that define the combinatorial sublibraries. On the data sets used to evaluate clustering by activity, LTM again gives the best performance but by a smaller margin. The results of this paper demonstrate the value of using both a nonlinear projection map and a Bernoulli noise model for modeling binary data.

Visual data mining: integrating machine learning with information visualization

Today, the data available to tackle many scientific challenges is vast in quantity and diverse in nature. The exploration of heterogeneous information spaces requires suitable mining algorithms as well as effective visual interfaces. Most existing systems concentrate either on mining algorithms or on visualization techniques. Though visual methods developed in information visualization have been helpful, for improved understanding of a complex large high-dimensional dataset, there is a need for an effective projection of such a dataset onto a lower-dimension (2D or 3D) manifold. This paper introduces a flexible visual data mining framework which combines advanced projection algorithms developed in the machine learning domain and visual techniques developed in the information visualization domain. The framework follows Shneiderman’s mantra to provide an effective user interface. The advantage of such an interface is that the user is directly involved in the data mining process. We integrate principled projection methods, such as Generative Topographic Mapping (GTM) and Hierarchical GTM (HGTM), with powerful visual techniques, such as magnification factors, directional curvatures, parallel coordinates, billboarding, and user interaction facilities, to provide an integrated visual data mining framework. Results on a real life high-dimensional dataset from the chemoinformatics domain are also reported and discussed. Projection results of GTM are analytically compared with the projection results from other traditional projection methods, and it is also shown that the HGTM algorithm provides additional value for large datasets. The computational complexity of these algorithms is discussed to demonstrate their suitability for the visual data mining framework.

Novel visualization methods for protein data

Visualization of high-dimensional data has always been a challenging task. Here we discuss and propose variants of non-linear data projection methods (Generative Topographic Mapping (GTM) and GTM with simultaneous feature saliency (GTM-FS)) that are adapted to be effective on very high-dimensional data. The adaptations use log space values at certain steps of the Expectation Maximization (EM) algorithm and during the visualization process. We have tested the proposed algorithms by visualizing electrostatic potential data for Major Histocompatibility Complex (MHC) class-I proteins. The experiments show that the variation in the original version of GTM and GTM-FS worked successfully with data of more than 2000 dimensions and we compare the results with other linear/nonlinear projection methods: Principal Component Analysis (PCA), Neuroscale (NSC) and Gaussian Process Latent Variable Model (GPLVM).

Clinical decision support system for point of care use: ontology driven design and software implementation

OBJECTIVES: The objective of this research was to design a clinical decision support system (CDSS) that supports heterogeneous clinical decision problems and runs on multiple computing platforms. Meeting this objective required a novel design to create an extendable and easy to maintain clinical CDSS for point of care support. The proposed solution was evaluated in a proof of concept implementation. METHODS: Based on our earlier research with the design of a mobile CDSS for emergency triage we used ontology-driven design to represent essential components of a CDSS. Models of clinical decision problems were derived from the ontology and they were processed into executable applications during runtime. This allowed scaling applications' functionality to the capabilities of computing platforms. A prototype of the system was implemented using the extended client-server architecture and Web services to distribute the functions of the system and to make it operational in limited connectivity conditions. RESULTS: The proposed design provided a common framework that facilitated development of diversified clinical applications running seamlessly on a variety of computing platforms. It was prototyped for two clinical decision problems and settings (triage of acute pain in the emergency department and postoperative management of radical prostatectomy on the hospital ward) and implemented on two computing platforms-desktop and handheld computers. CONCLUSIONS: The requirement of the CDSS heterogeneity was satisfied with ontology-driven design. Processing of application models described with the help of ontological models allowed having a complex system running on multiple computing platforms with different capabilities. Finally, separation of models and runtime components contributed to improved extensibility and maintainability of the system.

Ontology-based protein-protein interactions extraction from literature using the hidden vector state model

This paper proposes a novel framework of incorporating protein-protein interactions (PPI) ontology knowledge into PPI extraction from biomedical literature in order to address the emerging challenges of deep natural language understanding. It is built upon the existing work on relation extraction using the Hidden Vector State (HVS) model. The HVS model belongs to the category of statistical learning methods. It can be trained directly from un-annotated data in a constrained way whilst at the same time being able to capture the underlying named entity relationships. However, it is difficult to incorporate background knowledge or non-local information into the HVS model. This paper proposes to represent the HVS model as a conditionally trained undirected graphical model in which non-local features derived from PPI ontology through inference would be easily incorporated. The seamless fusion of ontology inference with statistical learning produces a new paradigm to information extraction.

A formal model of the Semantic Web Service Ontology (WSMO)

Semantic Web Service, one of the most significant research areas within the Semantic Web vision, has attracted increasing attention from both the research community and industry. The Web Service Modelling Ontology (WSMO) has been proposed as an enabling framework for the total/partial automation of the tasks (e.g., discovery, selection, composition, mediation, execution, monitoring, etc.) involved in both intra- and inter-enterprise integration of Web services. To support the standardisation and tool support of WSMO, a formal model of the language is highly desirable. As several variants of WSMO have been proposed by the WSMO community, which are still under development, the syntax and semantics of WSMO should be formally defined to facilitate easy reuse and future development. In this paper, we present a formal Object-Z formal model of WSMO, where different aspects of the language have been precisely defined within one unified framework. This model not only provides a formal unambiguous model which can be used to develop tools and facilitate future development, but as demonstrated in this paper, can be used to identify and eliminate errors present in existing documentation.

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.

Ontology augmentation:combining semantic web and text resources

This work investigates the process of selecting, extracting and reorganizing content from Semantic Web information sources, to produce an ontology meeting the specifications of a particular domain and/or task. The process is combined with traditional text-based ontology learning methods to achieve tolerance to knowledge incompleteness. The paper describes the approach and presents experiments in which an ontology was built for a diet evaluation task. Although the example presented concerns the specific case of building a nutritional ontology, the methods employed are domain independent and transferrable to other use cases. © 2011 ACM.

Ontology-based knowledge capture and sharing in enterprise organisations

Despite years of effort in building organisational taxonomies, the potential of ontologies to support knowledge management in complex technical domains is under-exploited. The authors of this chapter present an approach to using rich domain ontologies to support sense-making tasks associated with resolving mechanical issues. Using Semantic Web technologies, the authors have built a framework and a suite of tools which support the whole semantic knowledge lifecycle. These are presented by describing the process of issue resolution for a simulated investigation concerning failure of bicycle brakes. Foci of the work have included ensuring that semantic tasks fit in with users’ everyday tasks, to achieve user acceptability and support the flexibility required by communities of practice with differing local sub-domains, tasks, and terminology.

Cross ontology query answering on the semantic web:an initial evaluation

PowerAqua is a Question Answering system, which takes as input a natural language query and is able to return answers drawn from relevant semantic resources found anywhere on the Semantic Web. In this paper we provide two novel contributions: First, we detail a new component of the system, the Triple Similarity Service, which is able to match queries effectively to triples found in different ontologies on the Semantic Web. Second, we provide a first evaluation of the system, which in addition to providing data about PowerAqua's competence, also gives us important insights into the issues related to using the Semantic Web as the target answer set in Question Answering. In particular, we show that, despite the problems related to the noisy and incomplete conceptualizations, which can be found on the Semantic Web, good results can already be obtained.

AquaLog : an ontology-driven question answering system for organizational semantic intranets

The semantic web vision is one in which rich, ontology-based semantic markup will become widely available. The availability of semantic markup on the web opens the way to novel, sophisticated forms of question answering. AquaLog is a portable question-answering system which takes queries expressed in natural language and an ontology as input, and returns answers drawn from one or more knowledge bases (KBs). We say that AquaLog is portable because the configuration time required to customize the system for a particular ontology is negligible. AquaLog presents an elegant solution in which different strategies are combined together in a novel way. It makes use of the GATE NLP platform, string metric algorithms, WordNet and a novel ontology-based relation similarity service to make sense of user queries with respect to the target KB. Moreover it also includes a learning component, which ensures that the performance of the system improves over the time, in response to the particular community jargon used by end users.

AquaLog : an ontology-driven question answering system to interface the semantic web

The semantic web (SW) vision is one in which rich, ontology-based semantic markup will become widely available. The availability of semantic markup on the web opens the way to novel, sophisticated forms of question answering. AquaLog is a portable question-answering system which takes queries expressed in natural language (NL) and an ontology as input, and returns answers drawn from one or more knowledge bases (KB). AquaLog presents an elegant solution in which different strategies are combined together in a novel way. AquaLog novel ontology-based relation similarity service makes sense of user queries.

Extracting significant words from corpora for ontology extraction

We show a new method for term extraction from a domain relevant corpus using natural language processing for the purposes of semi-automatic ontology learning. Literature shows that topical words occur in bursts. We find that the ranking of extracted terms is insensitive to the choice of population model, but calculating frequencies relative to the burst size rather than the document length in words yields significantly different results.

Visual data mining using principled projection algorithms and information visualization techniques

We introduce a flexible visual data mining framework which combines advanced projection algorithms from the machine learning domain and visual techniques developed in the information visualization domain. The advantage of such an interface is that the user is directly involved in the data mining process. We integrate principled projection algorithms, such as generative topographic mapping (GTM) and hierarchical GTM (HGTM), with powerful visual techniques, such as magnification factors, directional curvatures, parallel coordinates and billboarding, to provide a visual data mining framework. Results on a real-life chemoinformatics dataset using GTM are promising and have been analytically compared with the results from the traditional projection methods. It is also shown that the HGTM algorithm provides additional value for large datasets. The computational complexity of these algorithms is discussed to demonstrate their suitability for the visual data mining framework. Copyright 2006 ACM.