Data visualisation and exploration with prior knowledge

Visualising data for exploratory analysis is a major challenge in many applications. Visualisation allows scientists to gain insight into the structure and distribution of the data, for example finding common patterns and relationships between samples as well as variables. Typically, visualisation methods like principal component analysis and multi-dimensional scaling are employed. These methods are favoured because of their simplicity, but they cannot cope with missing data and it is difficult to incorporate prior knowledge about properties of the variable space into the analysis; this is particularly important in the high-dimensional, sparse datasets typical in geochemistry. In this paper we show how to utilise a block-structured correlation matrix using a modification of a well known non-linear probabilistic visualisation model, the Generative Topographic Mapping (GTM), which can cope with missing data. The block structure supports direct modelling of strongly correlated variables. We show that including prior structural information it is possible to improve both the data visualisation and the model fit. These benefits are demonstrated on artificial data as well as a real geochemical dataset used for oil exploration, where the proposed modifications improved the missing data imputation results by 3 to 13%.

Probabilistic methods for drug discovery

This thesis introduces a flexible visual data exploration framework which combines advanced projection algorithms from the machine learning domain with visual representation techniques developed in the information visualisation domain to help a user to explore and understand effectively large multi-dimensional datasets. The advantage of such a framework to other techniques currently available to the domain experts is that the user is directly involved in the data mining process and advanced machine learning algorithms are employed for better projection. A hierarchical visualisation model guided by a domain expert allows them to obtain an informed segmentation of the input space. Two other components of this thesis exploit properties of these principled probabilistic projection algorithms to develop a guided mixture of local experts algorithm which provides robust prediction and a model to estimate feature saliency simultaneously with the training of a projection algorithm.Local models are useful since a single global model cannot capture the full variability of a heterogeneous data space such as the chemical space. Probabilistic hierarchical visualisation techniques provide an effective soft segmentation of an input space by a visualisation hierarchy whose leaf nodes represent different regions of the input space. We use this soft segmentation to develop a guided mixture of local experts (GME) algorithm which is appropriate for the heterogeneous datasets found in chemoinformatics problems. Moreover, in this approach the domain experts are more involved in the model development process which is suitable for an intuition and domain knowledge driven task such as drug discovery. We also derive a generative topographic mapping (GTM) based data visualisation approach which estimates feature saliency simultaneously with the training of a visualisation model.

Computer aided process planning (CAPP) for flat rolling of copper alloys

The manufacture of copper alloy flat rolled metals involves hot and cold rolling operations, together with annealing and other secondary processes, to transform castings (mainly slabs and cakes) into such shapes as strip, plate, sheet, etc. Production is mainly to customer orders in a wide range of specifications for dimensions and properties. However, order quantities are often small and so process planning plays an important role in this industry. Much research work has been done in the past in relation to the technology of flat rolling and the details of the operations, however, there is little or no evidence of any research in the planning of processes for this type of manufacture. Practical observation in a number of rolling mills has established the type of manual process planning traditionally used in this industry. This manual approach, however, has inherent drawbacks, being particularly dependent on the individual planners who gain their knowledge over a long span of practical experience. The introduction of the retrieval CAPP approach to this industry was a first step to reduce these problems. But this could not provide a long-term answer because of the need for an experienced planner to supervise generation of any plan. It also fails to take account of the dynamic nature of the parameters involved in the planning, such as the availability of resources, operation conditions and variations in the costs. The other alternative is the use of a generative approach to planning in the rolling mill context. In this thesis, generative methods are developed for the selection of optimal routes for single orders and then for batches of orders, bearing in mind equipment restrictions, production costs and material yield. The batch order process planning involves the use of a special cluster analysis algorithm for optimal grouping of the orders. This research concentrates on cold-rolling operations. A prototype model of the proposed CAPP system, including both single order and batch order planning options, has been developed and tested on real order data in the industry. The results were satisfactory and compared very favourably with the existing manual and retrieval methods.

Exploratory data analysis with non-linear and missing data in geochemistry

Exploratory analysis of data seeks to find common patterns to gain insights into the structure and distribution of the data. In geochemistry it is a valuable means to gain insights into the complicated processes making up a petroleum system. Typically linear visualisation methods like principal components analysis, linked plots, or brushing are used. These methods can not directly be employed when dealing with missing data and they struggle to capture global non-linear structures in the data, however they can do so locally. This thesis discusses a complementary approach based on a non-linear probabilistic model. The generative topographic mapping (GTM) enables the visualisation of the effects of very many variables on a single plot, which is able to incorporate more structure than a two dimensional principal components plot. The model can deal with uncertainty, missing data and allows for the exploration of the non-linear structure in the data. In this thesis a novel approach to initialise the GTM with arbitrary projections is developed. This makes it possible to combine GTM with algorithms like Isomap and fit complex non-linear structure like the Swiss-roll. Another novel extension is the incorporation of prior knowledge about the structure of the covariance matrix. This extension greatly enhances the modelling capabilities of the algorithm resulting in better fit to the data and better imputation capabilities for missing data. Additionally an extensive benchmark study of the missing data imputation capabilities of GTM is performed. Further a novel approach, based on missing data, will be introduced to benchmark the fit of probabilistic visualisation algorithms on unlabelled data. Finally the work is complemented by evaluating the algorithms on real-life datasets from geochemical projects.

Uncertainty and topographic visualisations

This thesis is a study of low-dimensional visualisation methods for data visualisation under certainty of the input data. It focuses on the two main feed-forward neural network algorithms which are NeuroScale and Generative Topographic Mapping (GTM) by trying to make both algorithms able to accommodate the uncertainty. The two models are shown not to work well under high levels of noise within the data and need to be modified. The modification of both models, NeuroScale and GTM, are verified by using synthetic data to show their ability to accommodate the noise. The thesis is interested in the controversy surrounding the non-uniqueness of predictive gene lists (PGL) of predicting prognosis outcome of breast cancer patients as available in DNA microarray experiments. Many of these studies have ignored the uncertainty issue resulting in random correlations of sparse model selection in high dimensional spaces. The visualisation techniques are used to confirm that the patients involved in such medical studies are intrinsically unclassifiable on the basis of provided PGL evidence. This additional category of ‘unclassifiable’ should be accommodated within medical decision support systems if serious errors and unnecessary adjuvant therapy are to be avoided.

Addressing missing data in geochemistry: a non-linear approach

Exploratory analysis of petroleum geochemical data seeks to find common patterns to help distinguish between different source rocks, oils and gases, and to explain their source, maturity and any intra-reservoir alteration. However, at the outset, one is typically faced with (a) a large matrix of samples, each with a range of molecular and isotopic properties, (b) a spatially and temporally unrepresentative sampling pattern, (c) noisy data and (d) often, a large number of missing values. This inhibits analysis using conventional statistical methods. Typically, visualisation methods like principal components analysis are used, but these methods are not easily able to deal with missing data nor can they capture non-linear structure in the data. One approach to discovering complex, non-linear structure in the data is through the use of linked plots, or brushing, while ignoring the missing data. In this paper we introduce a complementary approach based on a non-linear probabilistic model. Generative topographic mapping enables the visualisation of the effects of very many variables on a single plot, while also dealing with missing data. We show how using generative topographic mapping also provides an optimal method with which to replace missing values in two geochemical datasets, particularly where a large proportion of the data is missing.

What do public values mean for public action? Putting public values in their plural place

Public values are moving from a research concern to policy discourse and management practice. There are, though, different readings of what public values actually mean. Reflection suggests two distinct strands of thinking: a generative strand that sees public value emerging from processes of public debate; and an institutional interpretation that views public values as the attributes of government producers. Neither perspective seems to offer a persuasive account of how the public gains from strengthened public values. Key propositions on values are generated from comparison of influential texts. A provisional framework is presented of the values base of public institutions and the loosely coupled public propositions flowing from these values. Value propositions issue from different governing contexts, which are grouped into policy frames that then compete with other problem frames for citizens’ cognitive resources. Vital democratic commitments to pluralism require public values to be distributed in competition with other, respected, frames.

Feature LDA:a supervised topic model for automatic detection of web API documentations from the web

Web APIs have gained increasing popularity in recent Web service technology development owing to its simplicity of technology stack and the proliferation of mashups. However, efficiently discovering Web APIs and the relevant documentations on the Web is still a challenging task even with the best resources available on the Web. In this paper we cast the problem of detecting the Web API documentations as a text classification problem of classifying a given Web page as Web API associated or not. We propose a supervised generative topic model called feature latent Dirichlet allocation (feaLDA) which offers a generic probabilistic framework for automatic detection of Web APIs. feaLDA not only captures the correspondence between data and the associated class labels, but also provides a mechanism for incorporating side information such as labelled features automatically learned from data that can effectively help improving classification performance. Extensive experiments on our Web APIs documentation dataset shows that the feaLDA model outperforms three strong supervised baselines including naive Bayes, support vector machines, and the maximum entropy model, by over 3% in classification accuracy. In addition, feaLDA also gives superior performance when compared against other existing supervised topic models.

Helicopter vibration sensor selection using data visualisation

The main objective of the project is to enhance the already effective health-monitoring system (HUMS) for helicopters by analysing structural vibrations to recognise different flight conditions directly from sensor information. The goal of this paper is to develop a new method to select those sensors and frequency bands that are best for detecting changes in flight conditions. We projected frequency information to a 2-dimensional space in order to visualise flight-condition transitions using the Generative Topographic Mapping (GTM) and a variant which supports simultaneous feature selection. We created an objective measure of the separation between different flight conditions in the visualisation space by calculating the Kullback-Leibler (KL) divergence between Gaussian mixture models (GMMs) fitted to each class: the higher the KL-divergence, the better the interclass separation. To find the optimal combination of sensors, they were considered in pairs, triples and groups of four sensors. The sensor triples provided the best result in terms of KL-divergence. We also found that the use of a variational training algorithm for the GMMs gave more reliable results.

Using architecture models to support the generation and operation of component-based adaptive systems

Modelling architectural information is particularly important because of the acknowledged crucial role of software architecture in raising the level of abstraction during development. In the MDE area, the level of abstraction of models has frequently been related to low-level design concepts. However, model-driven techniques can be further exploited to model software artefacts that take into account the architecture of the system and its changes according to variations of the environment. In this paper, we propose model-driven techniques and dynamic variability as concepts useful for modelling the dynamic fluctuation of the environment and its impact on the architecture. Using the mappings from the models to implementation, generative techniques allow the (semi) automatic generation of artefacts making the process more efficient and promoting software reuse. The automatic generation of configurations and reconfigurations from models provides the basis for safer execution. The architectural perspective offered by the models shift focus away from implementation details to the whole view of the system and its runtime change promoting high-level analysis. © 2009 Springer Berlin Heidelberg.

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.

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.

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.

Visualisation of bioinformatics datasets

Analysing the molecular polymorphism and interactions of DNA, RNA and proteins is of fundamental importance in biology. Predicting functions of polymorphic molecules is important in order to design more effective medicines. Analysing major histocompatibility complex (MHC) polymorphism is important for mate choice, epitope-based vaccine design and transplantation rejection etc. Most of the existing exploratory approaches cannot analyse these datasets because of the large number of molecules with a high number of descriptors per molecule. This thesis develops novel methods for data projection in order to explore high dimensional biological dataset by visualising them in a low-dimensional space. With increasing dimensionality, some existing data visualisation methods such as generative topographic mapping (GTM) become computationally intractable. We propose variants of these methods, where we use log-transformations at certain steps of expectation maximisation (EM) based parameter learning process, to make them tractable for high-dimensional datasets. We demonstrate these proposed variants both for synthetic and electrostatic potential dataset of MHC class-I. We also propose to extend a latent trait model (LTM), suitable for visualising high dimensional discrete data, to simultaneously estimate feature saliency as an integrated part of the parameter learning process of a visualisation model. This LTM variant not only gives better visualisation by modifying the project map based on feature relevance, but also helps users to assess the significance of each feature. Another problem which is not addressed much in the literature is the visualisation of mixed-type data. We propose to combine GTM and LTM in a principled way where appropriate noise models are used for each type of data in order to visualise mixed-type data in a single plot. We call this model a generalised GTM (GGTM). We also propose to extend GGTM model to estimate feature saliencies while training a visualisation model and this is called GGTM with feature saliency (GGTM-FS). We demonstrate effectiveness of these proposed models both for synthetic and real datasets. We evaluate visualisation quality using quality metrics such as distance distortion measure and rank based measures: trustworthiness, continuity, mean relative rank errors with respect to data space and latent space. In cases where the labels are known we also use quality metrics of KL divergence and nearest neighbour classifications error in order to determine the separation between classes. We demonstrate the efficacy of these proposed models both for synthetic and real biological datasets with a main focus on the MHC class-I dataset.

Shared cognitive processes underlying past and future thinking:the impact of imagery and concurrent task demands on event specificity

Recent literature has argued that whereas remembering the past and imagining the future make use of shared cognitive substrates, simulating future events places heavier demands on executive resources. These propositions were explored in 3 experiments comparing the impact of imagery and concurrent task demands on speed and accuracy of past event retrieval and future event simulation. Results provide support for the suggestion that both past and future episodes can be constructed through 2 mechanisms: a noneffortful "direct" pathway and a controlled, effortful "generative" pathway. However, limited evidence emerged for the suggestion that simulating of future, compared with retrieving past, episodes places heavier demands on executive resources; only under certain conditions did it emerge as a more error prone and lengthier process. The findings are discussed in terms of how retrieval and simulation make use of the same cognitive substrates in subtly different ways. © 2011 American Psychological Association.