Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis

This paper reviews the work of the Chemoinformatics Research Group in the Department of Information Studies at the University of Sheffield, focusing particularly on the work carried out in the period 1985-2002. Four major research areas are discussed, these involving the development of methods for: substructure searching in databases of three-dimensional structures, including both rigid and flexible molecules; the representation and searching of the Markush structures that occur in chemical patents; similarity searching in databases of both two-dimensional and three-dimensional structures; and compound selection and the design of combinatorial libraries. An analysis of citations to 321 publications from the Group shows that it attracted a total of 3725 residual citations during the period 1980-2002. These citations appeared in 411 different journals, and involved 910 different citing organizations from 54 different countries, thus demonstrating the widespread impact of the Group's work

A maximal clique based multiobjective evolutionary algorithm for overlapping community detection

Detecting community structure has become one im-portant technique for studying complex networks. Although many community detection algorithms have been proposed, most of them focus on separated communities, where each node can be-long to only one community. However, in many real-world net-works, communities are often overlapped with each other. De-veloping overlapping community detection algorithms thus be-comes necessary. Along this avenue, this paper proposes a maxi-mal clique based multiobjective evolutionary algorithm for over-lapping community detection. In this algorithm, a new represen-tation scheme based on the introduced maximal-clique graph is presented. Since the maximal-clique graph is defined by using a set of maximal cliques of original graph as nodes and two maximal cliques are allowed to share the same nodes of the original graph, overlap is an intrinsic property of the maximal-clique graph. Attributing to this property, the new representation scheme al-lows multiobjective evolutionary algorithms to handle the over-lapping community detection problem in a way similar to that of the separated community detection, such that the optimization problems are simplified. As a result, the proposed algorithm could detect overlapping community structure with higher partition accuracy and lower computational cost when compared with the existing ones. The experiments on both synthetic and real-world networks validate the effectiveness and efficiency of the proposed algorithm

AI Solutions for MDS: Artificial Intelligence Techniques for Misuse Detection and Localisation in Telecommunication Environments

This report considers the application of Articial Intelligence (AI) techniques to the problem of misuse detection and misuse localisation within telecommunications environments. A broad survey of techniques is provided, that covers inter alia rule based systems, model-based systems, case based reasoning, pattern matching, clustering and feature extraction, articial neural networks, genetic algorithms, arti cial immune systems, agent based systems, data mining and a variety of hybrid approaches. The report then considers the central issue of event correlation, that is at the heart of many misuse detection and localisation systems. The notion of being able to infer misuse by the correlation of individual temporally distributed events within a multiple data stream environment is explored, and a range of techniques, covering model based approaches, `programmed' AI and machine learning paradigms. It is found that, in general, correlation is best achieved via rule based approaches, but that these suffer from a number of drawbacks, such as the difculty of developing and maintaining an appropriate knowledge base, and the lack of ability to generalise from known misuses to new unseen misuses. Two distinct approaches are evident. One attempts to encode knowledge of known misuses, typically within rules, and use this to screen events. This approach cannot generally detect misuses for which it has not been programmed, i.e. it is prone to issuing false negatives. The other attempts to `learn' the features of event patterns that constitute normal behaviour, and, by observing patterns that do not match expected behaviour, detect when a misuse has occurred. This approach is prone to issuing false positives, i.e. inferring misuse from innocent patterns of behaviour that the system was not trained to recognise. Contemporary approaches are seen to favour hybridisation, often combining detection or localisation mechanisms for both abnormal and normal behaviour, the former to capture known cases of misuse, the latter to capture unknown cases. In some systems, these mechanisms even work together to update each other to increase detection rates and lower false positive rates. It is concluded that hybridisation offers the most promising future direction, but that a rule or state based component is likely to remain, being the most natural approach to the correlation of complex events. The challenge, then, is to mitigate the weaknesses of canonical programmed systems such that learning, generalisation and adaptation are more readily facilitated

Hierarchically Clustered Adaptive Quantization CMAC and Its Learning Convergence

No abstract availabl

Individual And Ensemble Pattern Classification Models Using Enhanced Fuzzy Min-Max Neural Networks

Pattern classification is one of the major components for the design and development of a computerized pattern recognition system. Focused on computational intelligence models, this thesis describes in-depth investigations on two possible directions to design robust and flexible pattern classification models with high performance. Firstly is by enhancing the learning algorithm of a neural-fuzzy network; and secondly by devising an ensemble model to combine the predictions from multiple neural-fuzzy networks using an agent-based framework. Owing to a number of salient features which include the ability of learning incrementally and establishing nonlinear decision boundary with hyperboxes, the Fuzzy Min-Max (FMM) network is selected as the backbone for designing useful and usable pattern classification models in this research. Two enhanced FMM variants, i.e. EFMM and EFMM2, are proposed to address a number of limitations in the original FMM learning algorithm. In EFMM, three heuristic rules are introduced to improve the hyperbox expansion, overlap test, and contraction processes. The network complexity and noise tolerance issues are undertaken in EFMM2. In addition, an agent-based framework is capitalized as a robust ensemble model to house multiple EFMM-based networks. A useful trust measurement method known as Certified Belief in Strength (CBS) is developed and incorporated into the ensemble model for exploiting the predictive performances of different EFMM-based networks

An exploration of evolutionary computation applied to frequency modulation audio synthesis parameter optimisation

With the ever-increasing complexity of sound synthesisers, there is a growing demand for automated parameter estimation and sound space navigation techniques. This thesis explores the potential for evolutionary computation to automatically map known sound qualities onto the parameters of frequency modulation synthesis. Within this exploration are original contributions in the domain of synthesis parameter estimation and, within the developed system, evolutionary computation, in the form of the evolutionary algorithms that drive the underlying optimisation process. Based upon the requirement for the parameter estimation system to deliver multiple search space solutions, existing evolutionary algorithmic architectures are augmented to enable niching, while maintaining the strengths of the original algorithms. Two novel evolutionary algorithms are proposed in which cluster analysis is used to identify and maintain species within the evolving populations. A conventional evolution strategy and cooperative coevolution strategy are defined, with cluster-orientated operators that enable the simultaneous optimisation of multiple search space solutions at distinct optima. A test methodology is developed that enables components of the synthesis matching problem to be identified and isolated, enabling the performance of different optimisation techniques to be compared quantitatively. A system is consequently developed that evolves sound matches using conventional frequency modulation synthesis models, and the effectiveness of different evolutionary algorithms is assessed and compared in application to both static and timevarying sound matching problems. Performance of the system is then evaluated by interview with expert listeners. The thesis is closed with a reflection on the algorithms and systems which have been developed, discussing possibilities for the future of automated synthesis parameter estimation techniques, and how they might be employed