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Register a new userSemantic interoperability and characterization of data provenance in computational molecular engineering
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Added by
Martin Thomas Horsch
Publication date
2019
fields
Informatics Engineering
and research's language is
English
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By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engineering, such as workflow management systems, can become interoperable at the semantic level. To achieve semantic interoperability, the present work introduces two ontologies that provide a formal specification of the entities occurring in a simulation workflow and the relations between them: The software ontology VISO is developed to represent software packages and their features, and OSMO, an ontology for simulation, modelling, and optimization, is introduced on the basis of MODA, a previously developed semi-intuitive graph notation for workflows in materials modelling. As a proof of concept, OSMO is employed to describe a use case of the TaLPas workflow management system, a scheduler and workflow optimizer for particle-based simulations.
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The European Materials and Modelling Ontology (EMMO) is a top-level ontology designed by the European Materials Modelling Council to facilitate semantic interoperability between platforms, models, and tools in computational molecular engineering, integrated computational materials engineering, and related applications of materials modelling and characterization. Additionally, domain ontologies exist based on data technology developments from specific platforms. The present work discusses the ongoing work on establishing a European Virtual Marketplace Framework, into which diverse platforms can be integrated. It addresses common challenges that arise when marketplace-level domain ontologies are combined with a top-level ontology like the EMMO by ontology alignment.
The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and data to manage. Next-generation exascale supercomputers will harden these challenges, such that automated and scalable solutions become crucial. In recent years, we have been developing AiiDA (http://www.aiida.net), a robust open-source high-throughput infrastructure addressing the challenges arising from the needs of automated workflow management and data provenance recording. Here, we introduce developments and capabilities required to reach sustained performance, with AiiDA supporting throughputs of tens of thousands processes/hour, while automatically preserving and storing the full data provenance in a relational database making it queryable and traversable, thus enabling high-performance data analytics. AiiDAs workflow language provides advanced automation, error handling features and a flexible plugin model to allow interfacing with any simulation software. The associated plugin registry enables seamless sharing of extensions, empowering a vibrant user community dedicated to making simulations more robust, user-friendly and reproducible.
For data-centric systems, provenance tracking is particularly important when the system is open and decentralised, such as the Web of Linked Data. In this paper, a concise but expressive calculus which models data updates is presented. The calculus is used to provide an operational semantics for a system where data and updates interact concurrently. The operational semantics of the calculus also tracks the provenance of data with respect to updates. This provides a new formal semantics extending provenance diagrams which takes into account the execution of processes in a concurrent setting. Moreover, a sound and complete model for the calculus based on ideals of series-parallel DAGs is provided. The notion of provenance introduced can be used as a subjective indicator of the quality of data in concurrent interacting systems.
Usage of GPUs as co-processors is a well-established approach to accelerate costly algorithms operating on matrices and vectors. We aim to further improve the performance of the Global Neutrino Analysis framework (GNA) by adding GPU support in a way that is transparent to the end user. To achieve our goal we use CUDA, a state of the art technology providing GPGPU programming methods. In this paper we describe new features of GNA related to CUDA support. Some specific framework features that influence GPGPU integration are also explained. The paper investigates the feasibility of GPU technology application and shows an example of the achieved acceleration of an algorithm implemented within framework. Benchmarks show a significant performance increase when using GPU transformations. The project is currently in the developmental phase. Our plans include implementation of the set of transformations necessary for the data analysis in the GNA framework and tests of the GPU expediency in the complete analysis chain.
The amazing advances being made in the fields of machine and deep learning are a highlight of the Big Data era for both enterprise and research communities. Modern applications require resources beyond a single nodes ability to provide. However this is just a small part of the issues facing the overall data processing environment, which must also support a raft of data engineering for pre- and post-data processing, communication, and system integration. An important requirement of data analytics tools is to be able to easily integrate with existing frameworks in a multitude of languages, thereby increasing user productivity and efficiency. All this demands an efficient and highly distributed integrated approach for data processing, yet many of todays popular data analytics tools are unable to satisfy all these requirements at the same time. In this paper we present Cylon, an open-source high performance distributed data processing library that can be seamlessly integrated with existing Big Data and AI/ML frameworks. It is developed with a flexible C++ core on top of a compact data structure and exposes language bindings to C++, Java, and Python. We discuss Cylons architecture in detail, and reveal how it can be imported as a library to existing applications or operate as a standalone framework. Initial experiments show that Cylon enhances popular tools such as Apache Spark and Dask with major performance improvements for key operations and better component linkages. Finally, we show how its design enables Cylon to be used cross-platform with minimum overhead, which includes popular AI tools such as PyTorch, Tensorflow, and Jupyter notebooks.
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