Data-intensive Science Research Articles

Thermodynamically consistent data-driven computational mechanics

In the paradigm of data-intensive science, automated, unsupervised discovering of governing equations for a given physical phenomenon has attracted a lot of attention in several branches of applied sciences. In this work, we propose a method able to avoid the identification of the constitutive equations of complex systems and rather work in a purely numerical manner by employing experimental data. In sharp contrast to most existing techniques, this method does not rely on the assumption on any particular form for the model (other than some fundamental restrictions placed by classical physics such as the second law of thermodynamics, for instance) nor forces the algorithm to find among a predefined set of operators those whose predictions fit best to the available data. Instead, the method is able to identify both the Hamiltonian (conservative) and dissipative parts of the dynamics while satisfying fundamental laws such as energy conservation or positive production of entropy, for instance. The proposed method is tested against some examples of discrete as well as continuum mechanics, whose accurate results demonstrate the validity of the proposed approach.

Ethics Governance Outside the Box: Reimagining Blockchain as a Policy Tool to Facilitate Single Ethics Review and Data Sharing for the 'omics' Sciences

Clinical research and health information data sharing are but ripples in a growing wave of reimagined applications of distributed ledger technologies beyond the digital marketplace for which they were originally created. This paper explores the use of distributed ledger technologies to facilitate single institutional ethics review of multi-site, collaborative studies in the dataintensive sciences such as genetics and genomics. Immutable record-keeping, automatable protocol amendments and direct connectivity between stakeholders in the research enterprise (e.g., researchers, research ethics committees, institutions, funders and regulators) comprise several of the conceptual and technological advantages of distributed ledger technologies to research ethics review. This novel-use proposal dovetails recent policy reforms to research ethics review across North America that mandate a single ethics review for any study that takes place across more than one research site. Such reforms in the United States, Canada and Australia replace prior institution-by-institution approval mechanisms that contributed to significant research delays and duplicative procedures for collaborative research worldwide. While this paper centers on the Common Rule revision in the United States, the single ethics review mandate is a noteworthy example of regulation evolving in parallel with advances in the dataintensive sciences it governs. The informational exchange capacities of distributed ledger technologies align well with the procedural goals of streamlining the ethics review system under the new Common Rule ahead of its official implementation on January 19, 2020. The ethical, legal and social implications of applying such technologies to ethics review will be explored in this concept paper. Namely, the paper proposes how administrative data from research ethics committees (REC) could be protected and shared responsibly, as well as interinstitutional cooperation negotiated within a centralized network of research ethics committees using the blockchain.
 Keywords: Blockchain, Data Sharing, Ethics Review, Governance, IRB, Research, Single Mutual Recognition

A Position Statement on Population Data Science: The Science of Data about People.

Information is increasingly digital, creating opportunities to respond to pressing issues about human populations using linked datasets that are large, complex, and diverse. The potential social and individual benefits that can come from data-intensive science are large, but raise challenges of balancing individual privacy and the public good, building appropriate socio-technical systems to support data-intensive science, and determining whether defining a new field of inquiry might help move those collective interests and activities forward. A combination of expert engagement, literature review, and iterative conversations led to our conclusion that defining the field of Population Data Science (challenge 3) will help address the other two challenges as well. We define Population Data Science succinctly as the science of data about people and note that it is related to but distinct from the fields of data science and informatics. A broader definition names four characteristics of: data use for positive impact on citizens and society; bringing together and analyzing data from multiple sources; finding population-level insights; and developing safe, privacy-sensitive and ethical infrastructure to support research. One implication of these characteristics is that few people possess all of the requisite knowledge and skills of Population Data Science, so this is by nature a multi-disciplinary field. Other implications include the need to advance various aspects of science, such as data linkage technology, various forms of analytics, and methods of public engagement. These implications are the beginnings of a research agenda for Population Data Science, which if approached as a collective field, can catalyze significant advances in our understanding of trends in society, health, and human behavior.

The Modern Research Data Portal: a design pattern for networked, data-intensive science

We describe best practices for providing convenient, high-speed, secure access to large data via research data portals. We capture these best practices in a new design pattern, the Modern Research Data Portal, that disaggregates the traditional monolithic web-based data portal to achieve orders-of-magnitude increases in data transfer performance, support new deployment architectures that decouple control logic from data storage, and reduce development and operations costs. We introduce the design pattern; explain how it leverages high-performance data enclaves and cloud-based data management services; review representative examples at research laboratories and universities, including both experimental facilities and supercomputer sites; describe how to leverage Python APIs for authentication, authorization, data transfer, and data sharing; and use coding examples to demonstrate how these APIs can be used to implement a range of research data portal capabilities. Sample code at a companion web site, https://docs.globus.org/mrdp, provides application skeletons that readers can adapt to realize their own research data portals.

Deep Learning in Remote Sensing: A Comprehensive Review and List of Resources

Standing at the paradigm shift towards data-intensive science, machine learning techniques are becoming increasingly important. In particular, as a major breakthrough in the field, deep learning has proven as an extremely powerful tool in many fields. Shall we embrace deep learning as the key to all? Or, should we resist a 'black-box' solution? There are controversial opinions in the remote sensing community. In this article, we analyze the challenges of using deep learning for remote sensing data analysis, review the recent advances, and provide resources to make deep learning in remote sensing ridiculously simple to start with. More importantly, we advocate remote sensing scientists to bring their expertise into deep learning, and use it as an implicit general model to tackle unprecedented large-scale influential challenges, such as climate change and urbanization.

Essential Annotation Schema for Ecology (EASE)-A framework supporting the efficient data annotation and faceted navigation in ecology.

Ecology has become a data intensive science over the last decades which often relies on the reuse of data in cross-experimental analyses. However, finding data which qualifies for the reuse in a specific context can be challenging. It requires good quality metadata and annotations as well as efficient search strategies. To date, full text search (often on the metadata only) is the most widely used search strategy although it is known to be inaccurate. Faceted navigation is providing a filter mechanism which is based on fine granular metadata, categorizing search objects along numeric and categorical parameters relevant for their discovery. Selecting from these parameters during a full text search creates a system of filters which allows to refine and improve the results towards more relevance. We developed a framework for the efficient annotation and faceted navigation in ecology. It consists of an XML schema for storing the annotation of search objects and is accompanied by a vocabulary focused on ecology to support the annotation process. The framework consolidates ideas which originate from widely accepted metadata standards, textbooks, scientific literature, and vocabularies as well as from expert knowledge contributed by researchers from ecology and adjacent disciplines.

SDN-NGenIA, a software defined next generation integrated architecture for HEP and data intensive science

The SDN Next Generation Integrated Architecture (SDN-NGeNIA) project addresses some of the key challenges facing the present and next generations of science programs in HEP, astrophysics, and other fields, whose potential discoveries depend on their ability to distribute, process and analyze globally distributed Petascale to Exascale datasets. The SDN-NGenIA system under development by Caltech and partner HEP and network teams is focused on the coordinated use of network, computing and storage infrastructures, through a set of developments that build on the experience gained in recently completed and previous projects that use dynamic circuits with bandwidth guarantees to support major network flows, as demonstrated across LHC Open Network Environment [1] and in large scale demonstrations over the last three years, and recently integrated with PhEDEx and Asynchronous Stage Out data management applications of the CMS experiment at the Large Hadron Collider. In addition to the general program goals of supporting the network needs of the LHC and other science programs with similar needs, a recent focus is the use of the Leadership HPC facility at Argonne National Lab (ALCF) for data intensive applications.

Federated data storage system prototype for LHC experiments and data intensive science

Rapid increase of data volume from the experiments running at the Large Hadron Collider (LHC) prompted physics computing community to evaluate new data handling and processing solutions. Russian grid sites and universities’ clusters scattered over a large area aim at the task of uniting their resources for future productive work, at the same time giving an opportunity to support large physics collaborations. In our project we address the fundamental problem of designing a computing architecture to integrate distributed storage resources for LHC experiments and other data-intensive science applications and to provide access to data from heterogeneous computing facilities. Studies include development and implementation of federated data storage prototype for Worldwide LHC Computing Grid (WLCG) centres of different levels and University clusters within one National Cloud. The prototype is based on computing resources located in Moscow, Dubna, Saint Petersburg, Gatchina and Geneva. This project intends to implement a federated distributed storage for all kind of operations such as read/write/transfer and access via WAN from Grid centres, university clusters, supercomputers, academic and commercial clouds. The efficiency and performance of the system are demonstrated using synthetic and experiment-specific tests including real data processing and analysis workflows from ATLAS and ALICE experiments, as well as compute-intensive bioinformatics applications (PALEOMIX) running on supercomputers. We present topology and architecture of the designed system, report performance and statistics for different access patterns and show how federated data storage can be used efficiently by physicists and biologists. We also describe how sharing data on a widely distributed storage system can lead to a new computing model and reformations of computing style, for instance how bioinformatics program running on supercomputers can read/write data from the federated storage.

HNSciCloud - Overview and technical Challenges

HEP is only one of many sciences with sharply increasing compute requirements that cannot be met by profiting from Moore’s law alone. Commercial clouds potentially allow for realising larger economies of scale. While some small-scale experience requiring dedicated effort has been collected, public cloud resources have not been integrated yet with the standard workflows of science organisations in their private data centres; in addition, European science has not ramped up to significant scale yet. The HELIX NEBULA Science Cloud project - HNSciCloud, partly funded by the European Commission, addresses these points. Ten organisations under CERN’s leadership, covering particle physics, bioinformatics, photon science and other sciences, have joined to procure public cloud resources as well as dedicated development efforts towards this integration. The HNSciCloud project faces the challenge to accelerate developments performed by the selected commercial providers. In order to guarantee cost efficient usage of IaaS resources across a wide range of scientific communities, the technical requirements had to be carefully constructed. With respect to current IaaS offerings, dataintensive science is the biggest challenge; other points that need to be addressed concern identity federations, network connectivity and how to match business practices of large IaaS providers with those of public research organisations.In the first section, this paper will give an overview of the project and explain the findings so far. The last section will explain the key points of the technical requirements and present first results of the experience of the procurers with the services in comparison to their’on-premise’ infrastructure.

High performance data transfer

The exponentially increasing need for high speed data transfer is driven by big data, and cloud computing together with the needs of data intensive science, High Performance Computing (HPC), defense, the oil and gas industry etc. We report on the Zettar ZX software. This has been developed since 2013 to meet these growing needs by providing high performance data transfer and encryption in a scalable, balanced, easy to deploy and use way while minimizing power and space utilization. In collaboration with several commercial vendors, Proofs of Concept (PoC) consisting of clusters have been put together using off-the- shelf components to test the ZX scalability and ability to balance services using multiple cores, and links. The PoCs are based on SSD flash storage that is managed by a parallel file system. Each cluster occupies 4 rack units. Using the PoCs, between clusters we have achieved almost 200Gbps memory to memory over two 100Gbps links, and 70Gbps parallel file to parallel file with encryption over a 5000 mile 100Gbps link.

22nd International Conference on Computing in High Energy and Nuclear Physics (CHEP 2016)

CHEP 2016: Preface to the ProceedingsRichard Mount and Craig Tull, CHEP 2016 Co-ChairsTakanori Hara, Oksana Smirnova and Jan Strube, CHEP 2016 Program Committee ChairsThe CHEP conferences address challenges in computing, networking and software for the world’s leading data-intensive science experiments that currently analyze hundreds of petabytes of data using worldwide computing resources.

Scaling, Similarity, and the Fourth Paradigm for Hydrology

Abstract. In this review of hydrologic scaling and similarity, we posit that roadblocks in the search for universal laws of hydrology are hindered by our focus on computational simulation (the third-paradigm), and assert that it is time for hydrology to embrace a fourth paradigm of data-intensive science. Advances in information-based hydrologic science, coupled with an explosion of hydrologic data and advances in parameter estimation and modelling, have laid the foundation for a data-driven framework for scrutinizing hydrological scaling and similarity hypotheses. We summarize important scaling and similarity concepts (hypotheses) that require testing, describe a mutual information framework for testing these hypotheses, describe boundary condition, state/flux, and parameter data requirements across scales to support testing these hypotheses, and discuss some challenges to overcome while pursuing the fourth hydrological paradigm. We call upon the hydrologic sciences community to develop a focused effort towards adopting the fourth paradigm and apply this to outstanding challenges in scaling and similarity.

Scaling, similarity, and the fourth paradigm for hydrology

Abstract. In this synthesis paper addressing hydrologic scaling and similarity, we posit that roadblocks in the search for universal laws of hydrology are hindered by our focus on computational simulation (the third paradigm) and assert that it is time for hydrology to embrace a fourth paradigm of data-intensive science. Advances in information-based hydrologic science, coupled with an explosion of hydrologic data and advances in parameter estimation and modeling, have laid the foundation for a data-driven framework for scrutinizing hydrological scaling and similarity hypotheses. We summarize important scaling and similarity concepts (hypotheses) that require testing; describe a mutual information framework for testing these hypotheses; describe boundary condition, state, flux, and parameter data requirements across scales to support testing these hypotheses; and discuss some challenges to overcome while pursuing the fourth hydrological paradigm. We call upon the hydrologic sciences community to develop a focused effort towards adopting the fourth paradigm and apply this to outstanding challenges in scaling and similarity.

Finding useful data across multiple biomedical data repositories using DataMed.

The value of broadening searches for data across multiple repositories has been identified by the biomedical research community. As part of the US National Institutes of Health (NIH) Big Data to Knowledge initiative, we work with an international community of researchers, service providers and knowledge experts to develop and test a data index and search engine, which are based on metadata extracted from various data sets in a range of repositories. DataMed is designed to be, for data, what PubMed has been for the scientific literature. DataMed supports the findability and accessibility of data sets. These characteristics—along with interoperability and reusability—compose the four FAIR principles to facilitate knowledge discovery in today's big data–intensive science landscape.

A bioinformatics roadmap for the human vaccines project

ABSTRACT Biomedical research has become a data intensive science in which high throughput experimentation is producing comprehensive data about biological systems at an ever-increasing pace. The Human Vaccines Project is a new public–private partnership, with the goal of accelerating development of improved vaccines and immunotherapies for global infectious diseases and cancers by decoding the human immune system. To achieve its mission, the Project is developing a Bioinformatics Hub as an open-source, multidisciplinary effort with the overarching goal of providing an enabling infrastructure to support the data processing, analysis and knowledge extraction procedures required to translate high throughput, high complexity human immunology research data into biomedical knowledge, to determine the core principles driving specific and durable protective immune responses.

An Open Standard for Camera Trap Data.

Camera traps that capture photos of animals are a valuable tool for monitoring biodiversity. The use of camera traps is rapidly increasing and there is an urgent need for standardization to facilitate data management, reporting and data sharing. Here we offer the Camera Trap Metadata Standard as an open data standard for storing and sharing camera trap data, developed by experts from a variety of organizations. The standard captures information necessary to share data between projects and offers a foundation for collecting the more detailed data needed for advanced analysis. The data standard captures information about study design, the type of camera used, and the location and species names for all detections in a standardized way. This information is critical for accurately assessing results from individual camera trapping projects and for combining data from multiple studies for meta-analysis. This data standard is an important step in aligning camera trapping surveys with best practices in data-intensive science. Ecology is moving rapidly into the realm of big data, and central data repositories are becoming a critical tool and are emerging for camera trap data. This data standard will help researchers standardize data terms, align past data to new repositories, and provide a framework for utilizing data across repositories and research projects to advance animal ecology and conservation.

THE TRAINING OF NEXT GENERATION DATA SCIENTISTS IN BIOMEDICINE.

With the booming of new technologies, biomedical science has transformed into digitalized, data intensive science. Massive amount of data need to be analyzed and interpreted, demand a complete pipeline to train next generation data scientists. To meet this need, the transinstitutional Big Data to Knowledge (BD2K) Initiative has been implemented since 2014, complementing other NIH institutional efforts. In this report, we give an overview the BD2K K01 mentored scientist career awards, which have demonstrated early success. We address the specific trainings needed in representative data science areas, in order to make the next generation of data scientists in biomedicine.

Conceptions of Good Science in Our Data-Rich World.

Scientists have been debating for centuries the nature of proper scientific methods. Currently, criticisms being thrown at data-intensive science are reinvigorating these debates. However, many of these criticisms represent long-standing conflicts over the role of hypothesis testing in science and not just a dispute about the amount of data used. Here, we show that an iterative account of scientific methods developed by historians and philosophers of science can help make sense of data-intensive scientific practices and suggest more effective ways to evaluate this research. We use case studies of Darwin's research on evolution by natural selection and modern-day research on macrosystems ecology to illustrate this account of scientific methods and the innovative approaches to scientific evaluation that it encourages. We point out recent changes in the spheres of science funding, publishing, and education that reflect this richer account of scientific practice, and we propose additional reforms.

Integration Of PanDA Workload Management System With Supercomputers for ATLAS and Data Intensive Science

The.LHC, operating at CERN, is leading Big Data driven scientific explorations. Experiments at the LHC explore the fundamental nature of matter and the basic forces that shape our universe.ATLAS, one of the largest collaborations ever assembled in the sciences, is at the forefront of research at the LHC. To address an unprecedented multi-petabyte data processing challenge, the ATLAS experiment is relying on a heterogeneous distributed computational infrastructure. The ATLAS experiment uses PanDA (Production and Data Analysis) Workload Management System for managing the workflow for all data processing on over 150 data centers. Through PanDA, ATLAS physicists see a single computing facility that enables rapid scientific breakthroughs for the experiment, even though the data centers are physically scattered all over the world. While PanDA currently uses more than 250,000 cores with a peak performance of 0.3 petaFLOPS, LHC data taking runs require more resources than grid can possibly provide. To alleviate these challenges, LHC experiments are engaged in an ambitious program to expand the current computing model to include additional resources such as the opportunistic use of supercomputers.We will describe a project aimed at integration of PanDA WMS with supercomputers in United States, in particular with Titan supercomputer at Oak Ridge Leadership Computing Facility. Current approach utilizes modified PanDA pilot framework for job submission to the supercomputers batch queues and local data management, with light-weight MPI wrappers to run single threaded workloads in parallel on LCFs multi-core worker nodes. This implementation was tested with a variety of Monte-Carlo workloads on several supercomputing platforms for ALICE and ATLAS experiments and it is in full pro duction for the ATLAS since September 2015.We will present our current accomplishments with running PanDA at supercomputers and demonstrate our ability to use PanDA as a portal independent of the computing facilities infrastructure for High Energy and Nuclear Physics as well as other data-intensive science applications, such as bioinformatics and astro-particle physics.

Federated data storage and management infrastructure

The Large Hadron Collider (LHC)’ operating at the international CERN Laboratory in Geneva, Switzerland, is leading Big Data driven scientific explorations. Experiments at the LHC explore the fundamental nature of matter and the basic forces that shape our universe. Computing models for the High Luminosity LHC era anticipate a growth of storage needs of at least orders of magnitude; it will require new approaches in data storage organization and data handling. In our project we address the fundamental problem of designing of architecture to integrate a distributed heterogeneous disk resources for LHC experiments and other data- intensive science applications and to provide access to data from heterogeneous computing facilities. We have prototyped a federated storage for Russian T1 and T2 centers located in Moscow, St.-Petersburg and Gatchina, as well as Russian / CERN federation. We have conducted extensive tests of underlying network infrastructure and storage endpoints with synthetic performance measurement tools as well as with HENP-specific workloads, including the ones running on supercomputing platform, cloud computing and Grid for ALICE and ATLAS experiments. We will present our current accomplishments with running LHC data analysis remotely and locally to demonstrate our ability to efficiently use federated data storage experiment wide within National Academic facilities for High Energy and Nuclear Physics as well as for other data-intensive science applications, such as bio-informatics.