Enhancing Energy Production with Exascale HPC Methods

High Performance Computing (HPC) resources have become the key actor for achieving more ambitious challenges in many disciplines. In this step beyond, an explosion on the available parallelism and the use of special purpose processors are crucial. With such a goal, the HPC4E project applies new exascale HPC techniques to energy industry simulations, customizing them if necessary, and going beyond the state-of-the-art in the required HPC exascale simulations for different energy sources. In this paper, a general overview of these methods is presented as well as some specific preliminary results.The research leading to these results has received funding from the European Union's Horizon 2020 Programme (2014-2020) under the HPC4E Project (www.hpc4e.eu), grant agreement n° 689772, the Spanish Ministry of Economy and Competitiveness under the CODEC2 project (TIN2015-63562-R), and from the Brazilian Ministry of Science, Technology and Innovation through Rede Nacional de Pesquisa (RNP). Computer time on Endeavour cluster is provided by the Intel Corporation, which enabled us to obtain the presented experimental results in uncertainty quantification in seismic imagingPostprint (author's final draft

Applying future Exascale HPC methodologies in the energy sector

The appliance of new exascale HPC techniques to energy industry simulations is absolutely needed nowadays. In this sense, the common procedure is to customize these techniques to the specific energy sector they are of interest in order to go beyond the state-of-the-art in the required HPC exascale simulations. With this aim, the HPC4E project is developing new exascale methodologies to three different energy sources that are the present and the future of energy: wind energy production and design, efficient combustion systems for biomass-derived fuels (biogas), and exploration geophysics for hydrocarbon reservoirs. In this work, the general exascale advances proposed as part of HPC4E and its outcome to specific results in different domains are presented.The research leading to these results has received funding from the European Union's Horizon 2020 Programme (2014-2020) under the HPC4E Project (www.hpc4e.eu), grant agreement n° 689772, the Spanish Ministry of Economy and Competitiveness under the CODEC2 project (TIN2015-63562-R), and from the Brazilian Ministry of Science, Technology and Innovation through Rede Nacional de Pesquisa (RNP). Computer time on Endeavour cluster is provided by the Intel Corporation, which enabled us to obtain the presented experimental results in uncertainty quantification in seismic imaging.Postprint (author's final draft

<i>Active</i> provenance for Data-Intensive workflows: engaging users and developers

We present a practical approach for provenance capturing in Data-Intensive workflow systems. It provides contextualisation by recording injected domain metadata with the provenance stream. It offers control over lineage precision, combining automation with specified adaptations. We address provenance tasks such as extraction of domain metadata, injection of custom annotations, accuracy and integration of records from multiple independent workflows running in distributed contexts. To allow such flexibility, we introduce the concepts of programmable Provenance Types and Provenance Configuration.Provenance Types handle domain contextualisation and allow developers to model lineage patterns by re-defining API methods, composing easy-to-use extensions. Provenance Configuration, instead, enables users of a Data-Intensive workflow execution to prepare it for provenance capture, by configuring the attribution of Provenance Types to components and by specifying grouping into semantic clusters. This enables better searches over the lineage records. Provenance Types and Provenance Configuration are demonstrated in a system being used by computational seismologists. It is based on an extended provenance model, S-PROV.PublishedSan Diego (CA, USA)3IT. Calcolo scientific

explAIner: A Visual Analytics Framework for Interactive and Explainable Machine Learning

We propose a framework for interactive and explainable machine learning that enables users to (1) understand machine learning models; (2) diagnose model limitations using different explainable AI methods; as well as (3) refine and optimize the models. Our framework combines an iterative XAI pipeline with eight global monitoring and steering mechanisms, including quality monitoring, provenance tracking, model comparison, and trust building. To operationalize the framework, we present explAIner, a visual analytics system for interactive and explainable machine learning that instantiates all phases of the suggested pipeline within the commonly used TensorBoard environment. We performed a user-study with nine participants across different expertise levels to examine their perception of our workflow and to collect suggestions to fill the gap between our system and framework. The evaluation confirms that our tightly integrated system leads to an informed machine learning process while disclosing opportunities for further extensions.Comment: 9 pages paper, 2 pages references, 5 pages supplementary material (ancillary files

Exploratory search in time-oriented primary data

In a variety of research fields, primary data that describes scientific phenomena in an original condition is obtained. Time-oriented primary data, in particular, is an indispensable data type, derived from complex measurements depending on time. Today, time-oriented primary data is collected at rates that exceed the domain experts’ abilities to seek valuable information undiscovered in the data. It is widely accepted that the magnitudes of uninvestigated data will disclose tremendous knowledge in data-driven research, provided that domain experts are able to gain insight into the data. Domain experts involved in data-driven research urgently require analytical capabilities. In scientific practice, predominant activities are the generation and validation of hypotheses. In analytical terms, these activities are often expressed in confirmatory and exploratory data analysis. Ideally, analytical support would combine the strengths of both types of activities. Exploratory search (ES) is a concept that seamlessly includes information-seeking behaviors ranging from search to exploration. ES supports domain experts in both gaining an understanding of huge and potentially unknown data collections and the drill-down to relevant subsets, e.g., to validate hypotheses. As such, ES combines predominant tasks of domain experts applied to data-driven research. For the design of useful and usable ES systems (ESS), data scientists have to incorporate different sources of knowledge and technology. Of particular importance is the state-of-the-art in interactive data visualization and data analysis. Research in these factors is at heart of Information Visualization (IV) and Visual Analytics (VA). Approaches in IV and VA provide meaningful visualization and interaction designs, allowing domain experts to perform the information-seeking process in an effective and efficient way. Today, bestpractice ESS almost exclusively exist for textual data content, e.g., put into practice in digital libraries to facilitate the reuse of digital documents. For time-oriented primary data, ES mainly remains at a theoretical state. Motivation and Problem Statement. This thesis is motivated by two main assumptions. First, we expect that ES will have a tremendous impact on data-driven research for many research fields. In this thesis, we focus on time-oriented primary data, as a complex and important data type for data-driven research. Second, we assume that research conducted to IV and VA will particularly facilitate ES. For time-oriented primary data, however, novel concepts and techniques are required that enhance the design and the application of ESS. In particular, we observe a lack of methodological research in ESS for time-oriented primary data. In addition, the size, the complexity, and the quality of time-oriented primary data hampers the content-based access, as well as the design of visual interfaces for gaining an overview of the data content. Furthermore, the question arises how ESS can incorporate techniques for seeking relations between data content and metadata to foster data-driven research. Overarching challenges for data scientists are to create usable and useful designs, urgently requiring the involvement of the targeted user group and support techniques for choosing meaningful algorithmic models and model parameters. Throughout this thesis, we will resolve these challenges from conceptual, technical, and systemic perspectives. In turn, domain experts can benefit from novel ESS as a powerful analytical support to conduct data-driven research. Concepts for Exploratory Search Systems (Chapter 3). We postulate concepts for the ES in time-oriented primary data. Based on a survey of analysis tasks supported in IV and VA research, we present a comprehensive selection of tasks and techniques relevant for search and exploration activities. The assembly guides data scientists in the choice of meaningful techniques presented in IV and VA. Furthermore, we present a reference workflow for the design and the application of ESS for time-oriented primary data. The workflow divides the data processing and transformation process into four steps, and thus divides the complexity of the design space into manageable parts. In addition, the reference workflow describes how users can be involved in the design. The reference workflow is the framework for the technical contributions of this thesis. Visual-Interactive Preprocessing of Time-Oriented Primary Data (Chapter 4). We present a visual-interactive system that enables users to construct workflows for preprocessing time-oriented primary data. In this way, we introduce a means of providing content-based access. Based on a rich set of preprocessing routines, users can create individual solutions for data cleansing, normalization, segmentation, and other preprocessing tasks. In addition, the system supports the definition of time series descriptors and time series distance measures. Guidance concepts support users in assessing the workflow generalizability, which is important for large data sets. The execution of the workflows transforms time-oriented primary data into feature vectors, which can subsequently be used for downstream search and exploration techniques. We demonstrate the applicability of the system in usage scenarios and case studies. Content-Based Overviews (Chapter 5). We introduce novel guidelines and techniques for the design of contentbased overviews. The three key factors are the creation of meaningful data aggregates, the visual mapping of these aggregates into the visual space, and the view transformation providing layouts of these aggregates in the display space. For each of these steps, we characterize important visualization and interaction design parameters allowing the involvement of users. We introduce guidelines supporting data scientists in choosing meaningful solutions. In addition, we present novel visual-interactive quality assessment techniques enhancing the choice of algorithmic model and model parameters. Finally, we present visual interfaces enabling users to formulate visual queries of the time-oriented data content. In this way, we provide means of combining content-based exploration with content-based search. Relation Seeking Between Data Content and Metadata (Chapter 6). We present novel visual interfaces enabling domain experts to seek relations between data content and metadata. These interfaces can be integrated into ESS to bridge analytical gaps between the data content and attached metadata. In three different approaches, we focus on different types of relations and define algorithmic support to guide users towards most interesting relations. Furthermore, each of the three approaches comprises individual visualization and interaction designs, enabling users to explore both the data and the relations in an efficient and effective way. We demonstrate the applicability of our interfaces with usage scenarios, each conducted together with domain experts. The results confirm that our techniques are beneficial for seeking relations between data content and metadata, particularly for data-centered research. Case Studies - Exploratory Search Systems (Chapter 7). In two case studies, we put our concepts and techniques into practice. We present two ESS constructed in design studies with real users, and real ES tasks, and real timeoriented primary data collections. The web-based VisInfo ESS is a digital library system facilitating the visual access to time-oriented primary data content. A content-based overview enables users to explore large collections of time series measurements and serves as a baseline for content-based queries by example. In addition, VisInfo provides a visual interface for querying time oriented data content by sketch. A result visualization combines different views of the data content and metadata with faceted search functionality. The MotionExplorer ESS supports domain experts in human motion analysis. Two content-based overviews enhance the exploration of large collections of human motion capture data from two perspectives. MotionExplorer provides a search interface, allowing domain experts to query human motion sequences by example. Retrieval results are depicted in a visual-interactive view enabling the exploration of variations of human motions. Field study evaluations performed for both ESS confirm the applicability of the systems in the environment of the involved user groups. The systems yield a significant improvement of both the effectiveness and the efficiency in the day-to-day work of the domain experts. As such, both ESS demonstrate how large collections of time-oriented primary data can be reused to enhance data-centered research. In essence, our contributions cover the entire time series analysis process starting from accessing raw time-oriented primary data, processing and transforming time series data, to visual-interactive analysis of time series. We present visual search interfaces providing content-based access to time-oriented primary data. In a series of novel explorationsupport techniques, we facilitate both gaining an overview of large and complex time-oriented primary data collections and seeking relations between data content and metadata. Throughout this thesis, we introduce VA as a means of designing effective and efficient visual-interactive systems. Our VA techniques empower data scientists to choose appropriate models and model parameters, as well as to involve users in the design. With both principles, we support the design of usable and useful interfaces which can be included into ESS. In this way, our contributions bridge the gap between search systems requiring exploration support and exploratory data analysis systems requiring visual querying capability. In the ESS presented in two case studies, we prove that our techniques and systems support data-driven research in an efficient and effective way

KNIT: Ontology reusability through knowledge graph exploration

Ontologies have become a standard for knowledge representation across several domains. In Life Sciences, numerous ontologies have been introduced to represent human knowledge, often providing overlapping or conflicting perspectives. These ontologies are usually published as OWL or OBO, and are often registered in open repositories, e.g., BioPortal. However, the task of finding the concepts (classes and their properties) defined in the existing ontologies and the relationships between these concepts across different ontologies – for example, for developing a new ontology aligned with the existing ones – requires a great deal of manual effort in searching through the public repositories for candidate ontologies and their entities. In this work, we develop a new tool, KNIT, to automatically explore open repositories to help users fetch the previously designed concepts using keywords. User-specified keywords are then used to retrieve matching names of classes or properties. KNIT then creates a draft knowledge graph populated with the concepts and relationships retrieved from the existing ontologies. Furthermore, following the process of ontology learning, our tool refines this first draft of an ontology. We present three BioPortal-specific use cases for our tool. These use cases outline the development of new knowledge graphs and ontologies in the sub-domains of biology: genes and diseases, virome and drugs.This work has been funded by grant PID2020-112540RB-C4121, AETHER-UMA (A smart data holistic approach for context-aware data analytics: semantics and context exploitation). Funding for open access charge: Universidad de Málaga / CBUA