MolSieve: A Progressive Visual Analytics System for Molecular Dynamics Simulations

Molecular Dynamics (MD) simulations are ubiquitous in cutting-edge physio-chemical research. They provide critical insights into how a physical system evolves over time given a model of interatomic interactions. Understanding a system's evolution is key to selecting the best candidates for new drugs, materials for manufacturing, and countless other practical applications. With today's technology, these simulations can encompass millions of unit transitions between discrete molecular structures, spanning up to several milliseconds of real time. Attempting to perform a brute-force analysis with data-sets of this size is not only computationally impractical, but would not shed light on the physically-relevant features of the data. Moreover, there is a need to analyze simulation ensembles in order to compare similar processes in differing environments. These problems call for an approach that is analytically transparent, computationally efficient, and flexible enough to handle the variety found in materials based research. In order to address these problems, we introduce MolSieve, a progressive visual analytics system that enables the comparison of multiple long-duration simulations. Using MolSieve, analysts are able to quickly identify and compare regions of interest within immense simulations through its combination of control charts, data-reduction techniques, and highly informative visual components. A simple programming interface is provided which allows experts to fit MolSieve to their needs. To demonstrate the efficacy of our approach, we present two case studies of MolSieve and report on findings from domain collaborators.Comment: Updated references to GPCC

3D-Stereoscopic Immersive Analytics Projects at Monash University and University of Konstanz

Immersive Analytics investigates how novel interaction and display technologies may support analytical reasoning and decision making. The Immersive Analytics initiative of Monash University started early 2014. Over the last few years, a number of projects have been developed or extended in this context to meet the requirements of semi- or full-immersive stereoscopic environments. Different technologies are used for this purpose: CAVE2™ (a 330 degree large-scale visualization environment which can be used for educative and scientific group presentations, analyses and discussions), stereoscopic Powerwalls (miniCAVEs, representing a segment of the CAVE2 and used for development and communication), Fishtanks, and/or HMDs (such as Oculus, VIVE, and mobile HMD approaches). Apart from CAVE2™ all systems are or will be employed on both the Monash University and the University of Konstanz side, especially to investigate collaborative Immersive Analytics. In addition, sensiLab extends most of the previous approaches by involving all senses, 3D visualization is combined with multi-sensory feedback, 3D printing, robotics in a scientific-artistic-creative environment

High-Performance Modelling and Simulation for Big Data Applications

This open access book was prepared as a Final Publication of the COST Action IC1406 “High-Performance Modelling and Simulation for Big Data Applications (cHiPSet)“ project. Long considered important pillars of the scientific method, Modelling and Simulation have evolved from traditional discrete numerical methods to complex data-intensive continuous analytical optimisations. Resolution, scale, and accuracy have become essential to predict and analyse natural and complex systems in science and engineering. When their level of abstraction raises to have a better discernment of the domain at hand, their representation gets increasingly demanding for computational and data resources. On the other hand, High Performance Computing typically entails the effective use of parallel and distributed processing units coupled with efficient storage, communication and visualisation systems to underpin complex data-intensive applications in distinct scientific and technical domains. It is then arguably required to have a seamless interaction of High Performance Computing with Modelling and Simulation in order to store, compute, analyse, and visualise large data sets in science and engineering. Funded by the European Commission, cHiPSet has provided a dynamic trans-European forum for their members and distinguished guests to openly discuss novel perspectives and topics of interests for these two communities. This cHiPSet compendium presents a set of selected case studies related to healthcare, biological data, computational advertising, multimedia, finance, bioinformatics, and telecommunications

High-Performance Modelling and Simulation for Big Data Applications

This open access book was prepared as a Final Publication of the COST Action IC1406 “High-Performance Modelling and Simulation for Big Data Applications (cHiPSet)“ project. Long considered important pillars of the scientific method, Modelling and Simulation have evolved from traditional discrete numerical methods to complex data-intensive continuous analytical optimisations. Resolution, scale, and accuracy have become essential to predict and analyse natural and complex systems in science and engineering. When their level of abstraction raises to have a better discernment of the domain at hand, their representation gets increasingly demanding for computational and data resources. On the other hand, High Performance Computing typically entails the effective use of parallel and distributed processing units coupled with efficient storage, communication and visualisation systems to underpin complex data-intensive applications in distinct scientific and technical domains. It is then arguably required to have a seamless interaction of High Performance Computing with Modelling and Simulation in order to store, compute, analyse, and visualise large data sets in science and engineering. Funded by the European Commission, cHiPSet has provided a dynamic trans-European forum for their members and distinguished guests to openly discuss novel perspectives and topics of interests for these two communities. This cHiPSet compendium presents a set of selected case studies related to healthcare, biological data, computational advertising, multimedia, finance, bioinformatics, and telecommunications

Large Scale Data Analytics with Language Integrated Query

Databases can easily reach petabytes (1,048,576 gigabytes) in scale. A system to enable users to efficiently retrieve or query data from multiple databases simultaneously is needed. This research introduces a new, cloud-based query framework, designed and built using Language Integrated Query, to query existing data sources without the need to integrate or restructure existing databases. Protein data obtained through the query framework proves its feasibility and cost effectiveness

Automated exploration of prebiotic chemical reaction space: progress and perspectives

Prebiotic chemistry often involves the study of complex systems of chemical reactions that form large networks with a large number of diverse species. Such complex systems may have given rise to emergent phenomena that ultimately led to the origin of life on Earth. The environmental conditions and processes involved in this emergence may not be fully recapitulable, making it difficult for experimentalists to study prebiotic systems in laboratory simulations. Computational chemistry offers efficient ways to study such chemical systems and identify the ones most likely to display complex properties associated with life. Here, we review tools and techniques for modelling prebiotic chemical reaction networks and outline possible ways to identify self-replicating features that are central to many origin-of-life models

Education in Process Systems Engineering: Why it matters more than ever and how it can be structured

This position paper is an outcome of discussions that took place at the third FIPSE Symposium in Rhodes, Greece, between June 20–22, 2016 (http://fi-in-pse.org). The FIPSE objective is to discuss open research challenges in topics of Process Systems Engineering (PSE). Here, we discuss the societal and industrial context in which systems thinking and Process Systems Engineering provide indispensable skills and tools for generating innovative solutions to complex problems. We further highlight the present and future challenges that require systems approaches and tools to address not only ‘grand’ challenges but any complex socio-technical challenge. The current state of Process Systems Engineering (PSE) education in the area of chemical and biochemical engineering is considered. We discuss approaches and content at both the unit learning level and at the curriculum level that will enhance the graduates’ capabilities to meet the future challenges they will be facing. PSE principles are important in their own right, but importantly they provide significant opportunities to aid the integration of learning in the basic and engineering sciences across the whole curriculum. This fact is crucial in curriculum design and implementation, such that our graduates benefit to the maximum extent from their learning

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