A visual analytics approach to feature discovery and subspace exploration in protein flexibility matrices

The vast amount of information generated by domain scientists makes the transi- tion from data to knowledge difficult and often impedes important discoveries. For example, the knowledge gained from protein flexibility data sets can speed advances in genetic therapies and drug discovery. However, these models generate so much data that large scale analysis by traditional methods is almost impossible. This hinders biomedical advances. Visual analytics is a new field that can help alleviate this problem. Visual analytics attempts to seamlessly integrate human abilities in pattern recognition, domain knowledge, and synthesis with automatic analysis techniques. I propose a novel, visual analytics pipeline and prototype which eases discovery, com- parison, and exploration in the outputs of complex computational biology datasets. The approach utilizes automatic feature extraction by image segmentation to locate regions of interest in the data, visually presents the features to users in an intuitive way, and provides rich interactions for multi-resolution visual exploration. Functional- ity is also provided for subspace exploration based on automatic similarity calculation and comparative visualizations. The effectiveness of feature discovery and subspace exploration is shown through a user study and user scenarios. Feedback from analysts confirms the suitability of the proposed solution to domain tasks

SPECTRUM-BASED AND COLLABORATIVE NETWORK TOPOLOGY ANALYSIS AND VISUALIZATION

Networks are of significant importance in many application domains, such as World Wide Web and social networks, which often embed rich topological information. Since network topology captures the organization of network nodes and links, studying net- work topology is very important to network analysis. In this dissertation, we study networks by analyzing their topology structure to explore community structure, the relationship among network members and links as well as their importance to the belonged communities. We provide new network visualization methods by studying network topology through two aspects: spectrum-based and collaborative visualiza- tion techniques. For the spectrum-based network visualization, we use eigenvalues and eigenvectors to express network topological features instead of using network datasets directly. We provide a visual analytics approach to analyze unsigned networks based on re- cent achievements on spectrum-based analysis techniques which utilize the features of node distribution and coordinates in the high dimensional spectral space. To assist the interactive exploration of network topologies, we have designed network visual- ization and interactive analysis methods allowing users to explore the global topology structure. Further, to address the question of real-life applications involving of both positive and negative relationships, we present a spectral analysis framework to study both signed and unsigned networks. Our framework concentrates on two problems of net- work analysis - what are the important spectral patterns and how to use them to study signed networks. Based on the framework, we present visual analysis methods, which guide the selection of k-dimensional spectral space and interactive exploration of network topology. With the increasing complexity and volume of dynamic networks, it is important to adopt strategies of joint decision-making through developing collaborative visualiza- tion approaches. Thus, we design and develop a collaborative detection mechanism with matrix visualization for complex intrusion detection applications. We establish a set of collaboration guidelines for team coordination with distributed visualization tools. We apply them to generate a prototype system with interactions that facilitates collaborative visual analysis. In order to evaluate the collaborative detection mechanism, a formal user study is presented. The user study monitored participants to collaborate under co-located and distributed collaboration environments to tackle the problems of intrusion detection. We have observed participants’ behaviors and collected their performances from the aspects of coordination and communication. Based on the results, we conclude several coordination strategies and summarize the values of communication for collaborative visualization. Our visualization methods have been demonstrated to be efficient topology explo- ration with both synthetic and real-life datasets in spectrum-based and collaborative exploration. We believe that our methods can provide useful information for future design and development of network topology visualization system

Doctor of Philosophy

dissertationWith the ever-increasing amount of available computing resources and sensing devices, a wide variety of high-dimensional datasets are being produced in numerous fields. The complexity and increasing popularity of these data have led to new challenges and opportunities in visualization. Since most display devices are limited to communication through two-dimensional (2D) images, many visualization methods rely on 2D projections to express high-dimensional information. Such a reduction of dimension leads to an explosion in the number of 2D representations required to visualize high-dimensional spaces, each giving a glimpse of the high-dimensional information. As a result, one of the most important challenges in visualizing high-dimensional datasets is the automatic filtration and summarization of the large exploration space consisting of all 2D projections. In this dissertation, a new type of algorithm is introduced to reduce the exploration space that identifies a small set of projections that capture the intrinsic structure of high-dimensional data. In addition, a general framework for summarizing the structure of quality measures in the space of all linear 2D projections is presented. However, identifying the representative or informative projections is only part of the challenge. Due to the high-dimensional nature of these datasets, obtaining insights and arriving at conclusions based solely on 2D representations are limited and prone to error. How to interpret the inaccuracies and resolve the ambiguity in the 2D projections is the other half of the puzzle. This dissertation introduces projection distortion error measures and interactive manipulation schemes that allow the understanding of high-dimensional structures via data manipulation in 2D projections

ChemVA: Interactive visual analysis of chemical compound similarity in virtual screening

In the modern drug discovery process, medicinal chemists deal with the complexity of analysis of large ensembles of candidate molecules. Computational tools, such as dimensionality reduction (DR) and classification, are commonly used to efficiently process the multidimensional space of features. These underlying calculations often hinder interpretability of results and prevent experts from assessing the impact of individual molecular features on the resulting representations. To provide a solution for scrutinizing such complex data, we introduce ChemVA, an interactive application for the visual exploration of large molecular ensembles and their features. Our tool consists of multiple coordinated views: Hexagonal view, Detail view, 3D view, Table view, and a newly proposed Difference view designed for the comparison of DR projections. These views display DR projections combined with biological activity, selected molecular features, and confidence scores for each of these projections. This conjunction of views allows the user to drill down through the dataset and to efficiently select candidate compounds. Our approach was evaluated on two case studies of finding structurally similar ligands with similar binding affinity to a target protein, as well as on an external qualitative evaluation. The results suggest that our system allows effective visual inspection and comparison of different high-dimensional molecular representations. Furthermore, ChemVA assists in the identification of candidate compounds while providing information on the certainty behind different molecular representations.Fil: Sabando, María Virginia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Ciencias e Ingeniería de la Computación. Universidad Nacional del Sur. Departamento de Ciencias e Ingeniería de la Computación. Instituto de Ciencias e Ingeniería de la Computación; ArgentinaFil: Ulbrich, Pavol. Masaryk University. Faculty of Sciences; República ChecaFil: Selzer, Matias Nicolas. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Ciencias e Ingeniería de la Computación. Universidad Nacional del Sur. Departamento de Ciencias e Ingeniería de la Computación. Instituto de Ciencias e Ingeniería de la Computación; Argentina. Universidad Nacional del Sur. Departamento de Ciencias e Ingeniería de la Computación. Laboratorio de Ciencias de la Imágenes; ArgentinaFil: Byska, Jan. Masaryk University. Faculty of Sciences; República ChecaFil: Mican, Jan. Masaryk University. Faculty of Sciences; República ChecaFil: Ponzoni, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Ciencias e Ingeniería de la Computación. Universidad Nacional del Sur. Departamento de Ciencias e Ingeniería de la Computación. Instituto de Ciencias e Ingeniería de la Computación; ArgentinaFil: Soto, Axel Juan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Ciencias e Ingeniería de la Computación. Universidad Nacional del Sur. Departamento de Ciencias e Ingeniería de la Computación. Instituto de Ciencias e Ingeniería de la Computación; ArgentinaFil: Ganuza, María Luján. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Ciencias e Ingeniería de la Computación. Universidad Nacional del Sur. Departamento de Ciencias e Ingeniería de la Computación. Instituto de Ciencias e Ingeniería de la Computación; Argentina. Universidad Nacional del Sur. Departamento de Ciencias e Ingeniería de la Computación. Laboratorio de Ciencias de la Imágenes; ArgentinaFil: Kozlikova, Barbora. Masaryk University. Faculty of Sciences; República Chec

From Molecules to the Masses : Visual Exploration, Analysis, and Communication of Human Physiology

Det overordnede målet med denne avhandlingen er tverrfaglig anvendelse av medisinske illustrasjons- og visualiseringsteknikker for å utforske, analysere og formidle aspekter ved fysiologi til publikum med ulik faglig nivå og bakgrunn. Fysiologi beskriver de biologiske prosessene som skjer i levende vesener over tid. Vitenskapen om fysiologi er kompleks, men samtidig kritisk for vår forståelse av hvordan levende organismer fungerer. Fysiologi dekker en stor bredde romlig-temporale skalaer og fordrer behovet for å kombinere og bygge bro mellom basalfagene (biologi, fysikk og kjemi) og medisin. De senere årene har det vært en eksplosjon av nye, avanserte eksperimentelle metoder for å detektere og karakterisere fysiologiske data. Volumet og kompleksiteten til fysiologiske data krever effektive strategier for visualisering for å komplementere dagens standard analyser. Hvilke tilnærminger som benyttes i visualiseringen må nøye balanseres og tilpasses formålet med bruken av dataene, enten dette er for å utforske dataene, analysere disse eller kommunisere og presentere dem. Arbeidet i denne avhandlingen bidrar med ny kunnskap innen teori, empiri, anvendelse og reproduserbarhet av visualiseringsmetoder innen fysiologi. Først i avhandlingen er en rapport som oppsummerer og utforsker dagens kunnskap om muligheter og utfordringer for visualisering innen fysiologi. Motivasjonen for arbeidet er behovet forskere innen visualiseringsfeltet, og forskere i ulike anvendelsesområder, har for en sammensatt oversikt over flerskala visualiseringsoppgaver og teknikker. Ved å bruke søk over et stort spekter av metodiske tilnærminger, er dette den første rapporten i sitt slag som kartlegger visualiseringsmulighetene innen fysiologi. I rapporten er faglitteraturen oppsummert slik at det skal være enkelt å gjøre oppslag innen ulike tema i rom-og-tid-skalaen, samtidig som litteraturen er delt inn i de tre høynivå visualiseringsoppgavene data utforsking, analyse og kommunikasjon. Dette danner et enkelt grunnlag for å navigere i litteraturen i feltet og slik danner rapporten et godt grunnlag for diskusjon og forskningsmuligheter innen feltet visualisering og fysiologi. Basert på arbeidet med rapporten var det særlig to områder som det er ønskelig for oss å fortsette å utforske: (1) utforskende analyse av mangefasetterte fysiologidata for ekspertbrukere, og (2) kommunikasjon av data til både eksperter og ikke-eksperter. Arbeidet vårt av mangefasetterte fysiologidata er oppsummert i to studier i avhandlingen. Hver studie omhandler prosesser som foregår på forskjellige romlig-temporale skalaer og inneholder konkrete eksempler på anvendelse av metodene vurdert av eksperter i feltet. I den første av de to studiene undersøkes konsentrasjonen av molekylære substanser (metabolitter) ut fra data innsamlet med magnetisk resonansspektroskopi (MRS), en avansert biokjemisk teknikk som brukes til å identifisere metabolske forbindelser i levende vev. Selv om MRS kan ha svært høy sensitivitet og spesifisitet i medisinske anvendelser, er analyseresultatene fra denne modaliteten abstrakte og vanskelige å forstå også for medisinskfaglige eksperter i feltet. Vår designstudie som undersøkte oppgavene og kravene til ekspertutforskende analyse av disse dataene førte til utviklingen av SpectraMosaic. Dette er en ny applikasjon som gjør det mulig for domeneeksperter å analysere konsentrasjonen av metabolitter normalisert for en hel kohort, eller etter prøveregion, individ, opptaksdato, eller status på hjernens aktivitetsnivå ved undersøkelsestidspunktet. I den andre studien foreslås en metode for å utføre utforskende analyser av flerdimensjonale fysiologiske data i motsatt ende av den romlig-temporale skalaen, nemlig på populasjonsnivå. En effektiv arbeidsflyt for utforskende dataanalyse må kritisk identifisere interessante mønstre og relasjoner, noe som blir stadig vanskeligere når dimensjonaliteten til dataene øker. Selv om dette delvis kan løses med eksisterende reduksjonsteknikker er det alltid en fare for at subtile mønstre kan gå tapt i reduksjonsprosessen. Isteden presenterer vi i studien DimLift, en iterativ dimensjonsreduksjonsteknikk som muliggjør brukeridentifikasjon av interessante mønstre og relasjoner som kan ligge subtilt i et datasett gjennom dimensjonale bunter. Nøkkelen til denne metoden er brukerens evne til å styre dimensjonalitetsreduksjonen slik at den følger brukerens egne undersøkelseslinjer. For videre å undersøke kommunikasjon til eksperter og ikke-eksperter, studeres i neste arbeid utformingen av visualiseringer for kommunikasjon til publikum med ulike nivåer av ekspertnivå. Det er naturlig å forvente at eksperter innen et emne kan ha ulike preferanser og kriterier for å vurdere en visuell kommunikasjon i forhold til et ikke-ekspertpublikum. Dette påvirker hvor effektivt et bilde kan benyttes til å formidle en gitt scenario. Med utgangspunkt i ulike teknikker innen biomedisinsk illustrasjon og visualisering, gjennomførte vi derfor en utforskende studie av kriteriene som publikum bruker når de evaluerer en biomedisinsk prosessvisualisering målrettet for kommunikasjon. Fra denne studien identifiserte vi muligheter for ytterligere konvergens av biomedisinsk illustrasjon og visualiseringsteknikker for mer målrettet visuell kommunikasjonsdesign. Særlig beskrives i større dybde utviklingen av semantisk konsistente retningslinjer for farging av molekylære scener. Hensikten med slike retningslinjer er å heve den vitenskapelige kompetansen til ikke-ekspertpublikum innen molekyler visualisering, som vil være spesielt relevant for kommunikasjon til befolkningen i forbindelse med folkehelseopplysning. All kode og empiriske funn utviklet i arbeidet med denne avhandlingen er åpen kildekode og tilgjengelig for gjenbruk av det vitenskapelige miljøet og offentligheten. Metodene og funnene presentert i denne avhandlingen danner et grunnlag for tverrfaglig biomedisinsk illustrasjon og visualiseringsforskning, og åpner flere muligheter for fortsatt arbeid med visualisering av fysiologiske prosesser.The overarching theme of this thesis is the cross-disciplinary application of medical illustration and visualization techniques to address challenges in exploring, analyzing, and communicating aspects of physiology to audiences with differing expertise. Describing the myriad biological processes occurring in living beings over time, the science of physiology is complex and critical to our understanding of how life works. It spans many spatio-temporal scales to combine and bridge the basic sciences (biology, physics, and chemistry) to medicine. Recent years have seen an explosion of new and finer-grained experimental and acquisition methods to characterize these data. The volume and complexity of these data necessitate effective visualizations to complement standard analysis practice. Visualization approaches must carefully consider and be adaptable to the user's main task, be it exploratory, analytical, or communication-oriented. This thesis contributes to the areas of theory, empirical findings, methods, applications, and research replicability in visualizing physiology. Our contributions open with a state-of-the-art report exploring the challenges and opportunities in visualization for physiology. This report is motivated by the need for visualization researchers, as well as researchers in various application domains, to have a centralized, multiscale overview of visualization tasks and techniques. Using a mixed-methods search approach, this is the first report of its kind to broadly survey the space of visualization for physiology. Our approach to organizing the literature in this report enables the lookup of topics of interest according to spatio-temporal scale. It further subdivides works according to any combination of three high-level visualization tasks: exploration, analysis, and communication. This provides an easily-navigable foundation for discussion and future research opportunities for audience- and task-appropriate visualization for physiology. From this report, we identify two key areas for continued research that begin narrowly and subsequently broaden in scope: (1) exploratory analysis of multifaceted physiology data for expert users, and (2) communication for experts and non-experts alike. Our investigation of multifaceted physiology data takes place over two studies. Each targets processes occurring at different spatio-temporal scales and includes a case study with experts to assess the applicability of our proposed method. At the molecular scale, we examine data from magnetic resonance spectroscopy (MRS), an advanced biochemical technique used to identify small molecules (metabolites) in living tissue that are indicative of metabolic pathway activity. Although highly sensitive and specific, the output of this modality is abstract and difficult to interpret. Our design study investigating the tasks and requirements for expert exploratory analysis of these data led to SpectraMosaic, a novel application enabling domain researchers to analyze any permutation of metabolites in ratio form for an entire cohort, or by sample region, individual, acquisition date, or brain activity status at the time of acquisition. A second approach considers the exploratory analysis of multidimensional physiological data at the opposite end of the spatio-temporal scale: population. An effective exploratory data analysis workflow critically must identify interesting patterns and relationships, which becomes increasingly difficult as data dimensionality increases. Although this can be partially addressed with existing dimensionality reduction techniques, the nature of these techniques means that subtle patterns may be lost in the process. In this approach, we describe DimLift, an iterative dimensionality reduction technique enabling user identification of interesting patterns and relationships that may lie subtly within a dataset through dimensional bundles. Key to this method is the user's ability to steer the dimensionality reduction technique to follow their own lines of inquiry. Our third question considers the crafting of visualizations for communication to audiences with different levels of expertise. It is natural to expect that experts in a topic may have different preferences and criteria to evaluate a visual communication relative to a non-expert audience. This impacts the success of an image in communicating a given scenario. Drawing from diverse techniques in biomedical illustration and visualization, we conducted an exploratory study of the criteria that audiences use when evaluating a biomedical process visualization targeted for communication. From this study, we identify opportunities for further convergence of biomedical illustration and visualization techniques for more targeted visual communication design. One opportunity that we discuss in greater depth is the development of semantically-consistent guidelines for the coloring of molecular scenes. The intent of such guidelines is to elevate the scientific literacy of non-expert audiences in the context of molecular visualization, which is particularly relevant to public health communication. All application code and empirical findings are open-sourced and available for reuse by the scientific community and public. The methods and findings presented in this thesis contribute to a foundation of cross-disciplinary biomedical illustration and visualization research, opening several opportunities for continued work in visualization for physiology.Doktorgradsavhandlin

Non-Negative Discriminative Data Analytics

Due to advancements in data acquisition techniques, collecting datasets representing samples from multi-views has become more common recently (Jia et al. 2019). For instance, in genomics, a lymphoma patient’s dataset may include data on gene expression, single nucleotide polymorphism (SNP), and array Comparative genomic hybridization (aCGH) measurements. Learning from multiple views about the same objective, in general, obtains a better understanding of the hidden patterns of the data compared to learning from a single view data. Most of the existing multi-view learning techniques such as canonical correlation analysis (Hotelling et al. 1936) and multi-view support vector machine (Farquhar et al. 2006), multiple kernel learning (Zhang et al. 2016) are focused on extracting the shared information among multiple datasets. However, in some real-world applications, it’s appealing to extract the discriminative knowledge of multiple datasets, namely discriminative data analytics. For example, consider the one dataset as gene-expression measurements of cancer patients, and the other dataset as the gene-expression levels of healthy volunteers and the goal is to cluster cancer patients according to the molecular sub-types. Performing a single view analysis such as principal component analysis (PCA) on any of the dataset yields information related to the common knowledge between the two datasets (Garte et al. 1996). Addressing such challenge, contrastive PCA (Abid et al. 2017) and discriminative (d) PCA in (Jia et al. 2019) are proposed in to extract one dataset-specific information often missed by PCA. Inspired by dPCA, we propose a novel discriminative multi-view learning algorithm, namely Non-negative Discriminative Analysis (DNA), to extract the unique information of one dataset (a.k.a. view) with respect to the other dataset. This boils down to solving a non-negative matrix factorization problem. Furthermore, we apply the proposed DNA framework in various real-world down-stream machine learning applications such as feature selections, dimensionality reduction, classification, and clustering

Using random projections to identify class-separating variables in high-dimensional spaces

ABSTRACT Projection Pursuit has been an effective method for finding interesting low-dimensional (usually 2D) projections in multidimensional spaces. Unfortunately, projection pursuit is not scalable to highdimensional spaces. We introduce a novel method for approximating the results of projection pursuit to find class-separating views by using random projections. We build an analytic visualization platform based on this algorithm that is scalable to extremely large problems. Then, we discuss its extension to the recognition of other noteworthy configurations in high-dimensional spaces

Methodologies in Predictive Visual Analytics

abstract: Predictive analytics embraces an extensive area of techniques from statistical modeling to machine learning to data mining and is applied in business intelligence, public health, disaster management and response, and many other fields. To date, visualization has been broadly used to support tasks in the predictive analytics pipeline under the underlying assumption that a human-in-the-loop can aid the analysis by integrating domain knowledge that might not be broadly captured by the system. Primary uses of visualization in the predictive analytics pipeline have focused on data cleaning, exploratory analysis, and diagnostics. More recently, numerous visual analytics systems for feature selection, incremental learning, and various prediction tasks have been proposed to support the growing use of complex models, agent-specific optimization, and comprehensive model comparison and result exploration. Such work is being driven by advances in interactive machine learning and the desire of end-users to understand and engage with the modeling process. However, despite the numerous and promising applications of visual analytics to predictive analytics tasks, work to assess the effectiveness of predictive visual analytics is lacking. This thesis studies the current methodologies in predictive visual analytics. It first defines the scope of predictive analytics and presents a predictive visual analytics (PVA) pipeline. Following the proposed pipeline, a predictive visual analytics framework is developed to be used to explore under what circumstances a human-in-the-loop prediction process is most effective. This framework combines sentiment analysis, feature selection mechanisms, similarity comparisons and model cross-validation through a variety of interactive visualizations to support analysts in model building and prediction. To test the proposed framework, an instantiation for movie box-office prediction is developed and evaluated. Results from small-scale user studies are presented and discussed, and a generalized user study is carried out to assess the role of predictive visual analytics under a movie box-office prediction scenario.Dissertation/ThesisDoctoral Dissertation Engineering 201

Methodologies in Predictive Visual Analytics

abstract: Predictive analytics embraces an extensive area of techniques from statistical modeling to machine learning to data mining and is applied in business intelligence, public health, disaster management and response, and many other fields. To date, visualization has been broadly used to support tasks in the predictive analytics pipeline under the underlying assumption that a human-in-the-loop can aid the analysis by integrating domain knowledge that might not be broadly captured by the system. Primary uses of visualization in the predictive analytics pipeline have focused on data cleaning, exploratory analysis, and diagnostics. More recently, numerous visual analytics systems for feature selection, incremental learning, and various prediction tasks have been proposed to support the growing use of complex models, agent-specific optimization, and comprehensive model comparison and result exploration. Such work is being driven by advances in interactive machine learning and the desire of end-users to understand and engage with the modeling process. However, despite the numerous and promising applications of visual analytics to predictive analytics tasks, work to assess the effectiveness of predictive visual analytics is lacking. This thesis studies the current methodologies in predictive visual analytics. It first defines the scope of predictive analytics and presents a predictive visual analytics (PVA) pipeline. Following the proposed pipeline, a predictive visual analytics framework is developed to be used to explore under what circumstances a human-in-the-loop prediction process is most effective. This framework combines sentiment analysis, feature selection mechanisms, similarity comparisons and model cross-validation through a variety of interactive visualizations to support analysts in model building and prediction. To test the proposed framework, an instantiation for movie box-office prediction is developed and evaluated. Results from small-scale user studies are presented and discussed, and a generalized user study is carried out to assess the role of predictive visual analytics under a movie box-office prediction scenario.Dissertation/ThesisDoctoral Dissertation Engineering 201