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.

Predictive gene lists for breast cancer prognosis: a topographic visualisation study

Background: The controversy surrounding the non-uniqueness of predictive gene lists (PGL) of small selected subsets of genes from very large potential candidates as available in DNA microarray experiments is now widely acknowledged 1. Many of these studies have focused on constructing discriminative semi-parametric models and as such are also subject to the issue of random correlations of sparse model selection in high dimensional spaces. In this work we outline a different approach based around an unsupervised patient-specific nonlinear topographic projection in predictive gene lists. Methods: We construct nonlinear topographic projection maps based on inter-patient gene-list relative dissimilarities. The Neuroscale, the Stochastic Neighbor Embedding(SNE) and the Locally Linear Embedding(LLE) techniques have been used to construct two-dimensional projective visualisation plots of 70 dimensional PGLs per patient, classifiers are also constructed to identify the prognosis indicator of each patient using the resulting projections from those visualisation techniques and investigate whether a-posteriori two prognosis groups are separable on the evidence of the gene lists. A literature-proposed predictive gene list for breast cancer is benchmarked against a separate gene list using the above methods. Generalisation ability is investigated by using the mapping capability of Neuroscale to visualise the follow-up study, but based on the projections derived from the original dataset. Results: The results indicate that small subsets of patient-specific PGLs have insufficient prognostic dissimilarity to permit a distinction between two prognosis patients. Uncertainty and diversity across multiple gene expressions prevents unambiguous or even confident patient grouping. Comparative projections across different PGLs provide similar results. Conclusion: The random correlation effect to an arbitrary outcome induced by small subset selection from very high dimensional interrelated gene expression profiles leads to an outcome with associated uncertainty. This continuum and uncertainty precludes any attempts at constructing discriminative classifiers. However a patient's gene expression profile could possibly be used in treatment planning, based on knowledge of other patients' responses. We conclude that many of 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.

Bifurcation contrasts between plane Poiseuille flow and plane Magnetohydrodynamic flow

The stability characteristics of an incompressible viscous pressure-driven flow of an electrically conducting fluid between two parallel boundaries in the presence of a transverse magnetic field are compared and contrasted with those of Plane Poiseuille flow (PPF). Assuming that the outer regions adjacent to the fluid layer are perfectly electrically insulating, the appropriate boundary conditions are applied. The eigenvalue problems are then solved numerically to obtain the critical Reynolds number Rec and the critical wave number ac in the limit of small Hartmann number (M) range to produce the curves of marginal stability. The non-linear two-dimensional travelling waves that bifurcate by way of a Hopf bifurcation from the neutral curves are approximated by a truncated Fourier series in the streamwise direction. Two and three dimensional secondary disturbances are applied to both the constant pressure and constant flux equilibrium solutions using Floquet theory as this is believed to be the generic mechanism of instability in shear flows. The change in shape of the undisturbed velocity profile caused by the magnetic field is found to be the dominant factor. Consequently the critical Reynolds number is found to increase rapidly with increasing M so the transverse magnetic field has a powerful stabilising effect on this type of flow.

Comparing dissimilarity measures for content-based image retrieval

Dissimilarity measurement plays a crucial role in content-based image retrieval, where data objects and queries are represented as vectors in high-dimensional content feature spaces. Given the large number of dissimilarity measures that exist in many fields, a crucial research question arises: Is there a dependency, if yes, what is the dependency, of a dissimilarity measure’s retrieval performance, on different feature spaces? In this paper, we summarize fourteen core dissimilarity measures and classify them into three categories. A systematic performance comparison is carried out to test the effectiveness of these dissimilarity measures with six different feature spaces and some of their combinations on the Corel image collection. From our experimental results, we have drawn a number of observations and insights on dissimilarity measurement in content-based image retrieval, which will lay a foundation for developing more effective image search technologies.

Multi-level visualisation using Gaussian process latent variable models

Projection of a high-dimensional dataset onto a two-dimensional space is a useful tool to visualise structures and relationships in the dataset. However, a single two-dimensional visualisation may not display all the intrinsic structure. Therefore, hierarchical/multi-level visualisation methods have been used to extract more detailed understanding of the data. Here we propose a multi-level Gaussian process latent variable model (MLGPLVM). MLGPLVM works by segmenting data (with e.g. K-means, Gaussian mixture model or interactive clustering) in the visualisation space and then fitting a visualisation model to each subset. To measure the quality of multi-level visualisation (with respect to parent and child models), metrics such as trustworthiness, continuity, mean relative rank errors, visualisation distance distortion and the negative log-likelihood per point are used. We evaluate the MLGPLVM approach on the ‘Oil Flow’ dataset and a dataset of protein electrostatic potentials for the ‘Major Histocompatibility Complex (MHC) class I’ of humans. In both cases, visual observation and the quantitative quality measures have shown better visualisation at lower levels.

Discovering properties of new DNA-binding activity of proteins

Protein-DNA interactions are an essential feature in the genetic activities of life, and the ability to predict and manipulate such interactions has applications in a wide range of fields. This Thesis presents the methods of modelling the properties of protein-DNA interactions. In particular, it investigates the methods of visualising and predicting the specificity of DNA-binding Cys2His2 zinc finger interaction. The Cys2His2 zinc finger proteins interact via their individual fingers to base pair subsites on the target DNA. Four key residue positions on the a- helix of the zinc fingers make non-covalent interactions with the DNA with sequence specificity. Mutating these key residues generates combinatorial possibilities that could potentially bind to any DNA segment of interest. Many attempts have been made to predict the binding interaction using structural and chemical information, but with only limited success. The most important contribution of the thesis is that the developed model allows for the binding properties of a given protein-DNA binding to be visualised in relation to other protein-DNA combinations without having to explicitly physically model the specific protein molecule and specific DNA sequence. To prove this, various databases were generated, including a synthetic database which includes all possible combinations of the DNA-binding Cys2His2 zinc finger interactions. NeuroScale, a topographic visualisation technique, is exploited to represent the geometric structures of the protein-DNA interactions by measuring dissimilarity between the data points. In order to verify the effect of visualisation on understanding the binding properties of the DNA-binding Cys2His2 zinc finger interaction, various prediction models are constructed by using both the high dimensional original data and the represented data in low dimensional feature space. Finally, novel data sets are studied through the selected visualisation models based on the experimental DNA-zinc finger protein database. The result of the NeuroScale projection shows that different dissimilarity representations give distinctive structural groupings, but clustering in biologically-interesting ways. This method can be used to forecast the physiochemical properties of the novel proteins which may be beneficial for therapeutic purposes involving genome targeting in general.

Guiding local regression using visualisation

Solving many scientific problems requires effective regression and/or classification models for large high-dimensional datasets. Experts from these problem domains (e.g. biologists, chemists, financial analysts) have insights into the domain which can be helpful in developing powerful models but they need a modelling framework that helps them to use these insights. Data visualisation is an effective technique for presenting data and requiring feedback from the experts. A single global regression model can rarely capture the full behavioural variability of a huge multi-dimensional dataset. Instead, local regression models, each focused on a separate area of input space, often work better since the behaviour of different areas may vary. Classical local models such as Mixture of Experts segment the input space automatically, which is not always effective and it also lacks involvement of the domain experts to guide a meaningful segmentation of the input space. In this paper we addresses this issue by allowing domain experts to interactively segment the input space using data visualisation. The segmentation output obtained is then further used to develop effective local regression models.

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.

Quantifying the complexity of chaos in multibasin multidimensional dynamics of molecular systems

The simulated classical dynamics of a small molecule exhibiting self-organizing behavior via a fast transition between two states is analyzed by calculation of the statistical complexity of the system. It is shown that the complexity of molecular descriptors such as atom coordinates and dihedral angles have different values before and after the transition. This provides a new tool to identify metastable states during molecular self-organization. The highly concerted collective motion of the molecule is revealed. Low-dimensional subspaces dynamics is found sensitive to the processes in the whole, high-dimensional phase space of the system. © 2004 Wiley Periodicals, Inc.

Understanding data collection behaviour of mental health practitioners

Failure to detect patients at risk of attempting suicide can result in tragic consequences. Identifying risks earlier and more accurately helps prevent serious incidents occurring and is the objective of the GRiST clinical decision support system (CDSS). One of the problems it faces is high variability in the type and quantity of data submitted for patients, who are assessed in multiple contexts along the care pathway. Although GRiST identifies up to 138 patient cues to collect, only about half of them are relevant for any one patient and their roles may not be for risk evaluation but more for risk management. This paper explores the data collection behaviour of clinicians using GRiST to see whether it can elucidate which variables are important for risk evaluations and when. The GRiST CDSS is based on a cognitive model of human expertise manifested by a sophisticated hierarchical knowledge structure or tree. This structure is used by the GRiST interface to provide top-down controlled access to the patient data. Our research explores relationships between the answers given to these higher-level 'branch' questions to see whether they can help direct assessors to the most important data, depending on the patient profile and assessment context. The outcome is a model for dynamic data collection driven by the knowledge hierarchy. It has potential for improving other clinical decision support systems operating in domains with high dimensional data that are only partially collected and in a variety of combinations.

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.

Public scientific communication on Twitter:visual analytic approach

Purpose - The purpose of this paper is to assess high-dimensional visualisation, combined with pattern matching, as an approach to observing dynamic changes in the ways people tweet about science topics. Design/methodology/approach - The high-dimensional visualisation approach was applied to three scientific topics to test its effectiveness for longitudinal analysis of message framing on Twitter over two disjoint periods in time. The paper uses coding frames to drive categorisation and visual analytics of tweets discussing the science topics. Findings - The findings point to the potential of this mixed methods approach, as it allows sufficiently high sensitivity to recognise and support the analysis of non-trending as well as trending topics on Twitter. Research limitations/implications - Three topics are studied and these illustrate a range of frames, but results may not be representative of all scientific topics. Social implications - Funding bodies increasingly encourage scientists to participate in public engagement. As social media provides an avenue actively utilised for public communication, understanding the nature of the dialog on this medium is important for the scientific community and the public at large. Originality/value - This study differs from standard approaches to the analysis of microblog data, which tend to focus on machine driven analysis large-scale datasets. It provides evidence that this approach enables practical and effective analysis of the content of midsize to large collections of microposts.

Topographic visual analytics of multibeam dynamic SONAR data

This paper considers the problem of low-dimensional visualisation of very high dimensional information sources for the purpose of situation awareness in the maritime environment. In response to the requirement for human decision support aids to reduce information overload (and specifically, data amenable to inter-point relative similarity measures) appropriate to the below-water maritime domain, we are investigating a preliminary prototype topographic visualisation model. The focus of the current paper is on the mathematical problem of exploiting a relative dissimilarity representation of signals in a visual informatics mapping model, driven by real-world sonar systems. A realistic noise model is explored and incorporated into non-linear and topographic visualisation algorithms building on the approach of [9]. Concepts are illustrated using a real world dataset of 32 hydrophones monitoring a shallow-water environment in which targets are present and dynamic.

Visualisation of heterogeneous data with simultaneous feature saliency using Generalised Generative Topographic Mapping

Most machine-learning algorithms are designed for datasets with features of a single type whereas very little attention has been given to datasets with mixed-type features. We recently proposed a model to handle mixed types with a probabilistic latent variable formalism. This proposed model describes the data by type-specific distributions that are conditionally independent given the latent space and is called generalised generative topographic mapping (GGTM). It has often been observed that visualisations of high-dimensional datasets can be poor in the presence of noisy features. In this paper we therefore propose to extend the GGTM to estimate feature saliency values (GGTMFS) as an integrated part of the parameter learning process with an expectation-maximisation (EM) algorithm. The efficacy of the proposed GGTMFS model is demonstrated both for synthetic and real datasets.

Projected sequential Gaussian processes:a C++ tool for interpolation of large datasets with heterogeneous noise

Heterogeneous datasets arise naturally in most applications due to the use of a variety of sensors and measuring platforms. Such datasets can be heterogeneous in terms of the error characteristics and sensor models. Treating such data is most naturally accomplished using a Bayesian or model-based geostatistical approach; however, such methods generally scale rather badly with the size of dataset, and require computationally expensive Monte Carlo based inference. Recently within the machine learning and spatial statistics communities many papers have explored the potential of reduced rank representations of the covariance matrix, often referred to as projected or fixed rank approaches. In such methods the covariance function of the posterior process is represented by a reduced rank approximation which is chosen such that there is minimal information loss. In this paper a sequential Bayesian framework for inference in such projected processes is presented. The observations are considered one at a time which avoids the need for high dimensional integrals typically required in a Bayesian approach. A C++ library, gptk, which is part of the INTAMAP web service, is introduced which implements projected, sequential estimation and adds several novel features. In particular the library includes the ability to use a generic observation operator, or sensor model, to permit data fusion. It is also possible to cope with a range of observation error characteristics, including non-Gaussian observation errors. Inference for the covariance parameters is explored, including the impact of the projected process approximation on likelihood profiles. We illustrate the projected sequential method in application to synthetic and real datasets. Limitations and extensions are discussed. © 2010 Elsevier Ltd.