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Stian Soiland-Reyes

Publications and source records attributed to Stian Soiland-Reyes.

At least 19 recordsLinked to original sources

PRIMAD-LID: A Developed Framework for Computational Reproducibility

Over the past decade alongside increased focus on computational reproducibility significant efforts have been made to define reproducibility. However, these definitions provide a textual description rather than a framework. The community has sought conceptual frameworks that identify all factors that must be controlled and described for credible computational reproducibility. The PRIMAD model was initially introduced to address inconsistencies in terminology surrounding computational reproducibility by outlining six key factors: P (Platforms), R (Research objective), I (Implementations), M (Methods), A (Actors), and D (Data). Subsequently various studies across different fields adopted the model and proposed extensions. However, these contributions remain fragmented and require systematic integration and cross-disciplinary validation. To bridge this gap and recognising that PRIMAD provides a broadly applicable framework for reproducibility in computational science, this work undertakes a focused investigation of the PRIMAD model. It combines the models previous extensions into a unified framework suitable for diverse research contexts. The result is PRIMAD-LID, a discipline-diagnostic reproducibility framework that retains the original six PRIMAD dimensions and enhances each with three overarching modifiers: Lifespan (temporal qualifier), Interpretation (contextual reasoning) and Depth (necessary granularity), thereby establishing a more cohesive and robust foundation for computational reproducibility practices.

cs.CE

An Ecosystem of Services for FAIR Computational Workflows

Computational workflows represent major investments of effort and expertise. As first-class, publishable research objects of their own, they are key to sharing methodological know-how for reuse, reproducibility, and transparency. Thus, the application of the FAIR Principles to workflows is inevitable to enable them to be Findable, Accessible, Interoperable, and Reusable. Making workflows FAIR reduces duplication of effort, assists in the reuse of best practice approaches and community-supported standards, and ensures that workflows as digital objects can support reproducible, robust science. FAIR workflows draw from both FAIR data and software principles, and they help ensure and support data FAIRification. The FAIR Principles emphasize the association of persistent identifiers and machine-actionable metadata with workflows. Implementing the Principles requires a framework with appropriate programmatic protocols and an accompanying ecosystem of services, tools, policies, and best practices, as well the buy-in of existing workflow systems. The European EOSC-Life Workflow Collaboratory is an example of such a digital infrastructure for the Biosciences. It includes a metadata standards framework for describing workflows that is managed and used by dedicated new FAIR workflow services and programmatic APIs for interoperability and metadata access. It includes the WorkflowHub registry and LifeMonitor workflow testing service, and it incorporates existing workflow systems and packaging solutions. Here, we introduce the FAIR Principles for workflows and connect FAIR workflows with the FAIR ecosystems they inhabit with the EOSC-Life Collaboratory as a concrete example. We also introduce other community efforts that are easing the ways that workflows are shared and reused by others, and we discuss how the variations in different workflow settings impact their FAIR perspectives.

cs.DC

Systematically Examining Reproducibility: A Case Study for High Throughput Sequencing using the PRIMAD Model and BioCompute Object

The reproducibility of computational pipelines is an expectation in biomedical science, particularly in critical domains like human health. In this context, reporting next generation genome sequencing methods used in precision medicine spurred the development of the IEEE 2791-2020 standard for Bioinformatics Analyses Generated by High Throughput Sequencing (HTS), known as the BioCompute Object (BCO). Championed by the USA's Food and Drug Administration, the BCO is a pragmatic framework for documenting pipelines; however, it has not been systematically assessed for its reproducibility claims. This study uses the PRIMAD model, a conceptual framework for describing computational experiments for reproducibility purposes, to systematically review the BCO for depth and coverage. A meticulous mapping of BCO and PRIMAD elements onto a published BCO use case reveals potential omissions and necessary extensions within both frameworks. This underscores the significance of systematically validating claims of reproducibility for published digital objects, thereby enhancing the reliability of scientific research in bioscience and related disciplines. This study, along with its artifacts, is reported as a RO-Crate, providing a structured reporting approach, which is available at https://doi.org/10.5281/zenodo.14317922.

cs.CE

Workflows Community Summit 2024: Future Trends and Challenges in Scientific Workflows

The Workflows Community Summit gathered 111 participants from 18 countries to discuss emerging trends and challenges in scientific workflows, focusing on six key areas: time-sensitive workflows, AI-HPC convergence, multi-facility workflows, heterogeneous HPC environments, user experience, and FAIR computational workflows. The integration of AI and exascale computing has revolutionized scientific workflows, enabling higher-fidelity models and complex, time-sensitive processes, while introducing challenges in managing heterogeneous environments and multi-facility data dependencies. The rise of large language models is driving computational demands to zettaflop scales, necessitating modular, adaptable systems and cloud-service models to optimize resource utilization and ensure reproducibility. Multi-facility workflows present challenges in data movement, curation, and overcoming institutional silos, while diverse hardware architectures require integrating workflow considerations into early system design and developing standardized resource management tools. The summit emphasized improving user experience in workflow systems and ensuring FAIR workflows to enhance collaboration and accelerate scientific discovery. Key recommendations include developing standardized metrics for time-sensitive workflows, creating frameworks for cloud-HPC integration, implementing distributed-by-design workflow modeling, establishing multi-facility authentication protocols, and accelerating AI integration in HPC workflow management. The summit also called for comprehensive workflow benchmarks, workflow-specific UX principles, and a FAIR workflow maturity model, highlighting the need for continued collaboration in addressing the complex challenges posed by the convergence of AI, HPC, and multi-facility research environments.

cs.DC

WorkflowHub: a registry for computational workflows

The rising popularity of computational workflows is driven by the need for repetitive and scalable data processing, sharing of processing know-how, and transparent methods. As both combined records of analysis and descriptions of processing steps, workflows should be reproducible, reusable, adaptable, and available. Workflow sharing presents opportunities to reduce unnecessary reinvention, promote reuse, increase access to best practice analyses for non-experts, and increase productivity. In reality, workflows are scattered and difficult to find, in part due to the diversity of available workflow engines and ecosystems, and because workflow sharing is not yet part of research practice. WorkflowHub provides a unified registry for all computational workflows that links to community repositories, and supports both the workflow lifecycle and making workflows findable, accessible, interoperable, and reusable (FAIR). By interoperating with diverse platforms, services, and external registries, WorkflowHub adds value by supporting workflow sharing, explicitly assigning credit, enhancing FAIRness, and promoting workflows as scholarly artefacts. The registry has a global reach, with hundreds of research organisations involved, and more than 700 workflows registered.

cs.DL

Applying the FAIR Principles to computational workflows

Recent trends within computational and data sciences show an increasing recognition and adoption of computational workflows as tools for productivity and reproducibility that also democratize access to platforms and processing know-how. As digital objects to be shared, discovered, and reused, computational workflows benefit from the FAIR principles, which stand for Findable, Accessible, Interoperable, and Reusable. The Workflows Community Initiative's FAIR Workflows Working Group (WCI-FW), a global and open community of researchers and developers working with computational workflows across disciplines and domains, has systematically addressed the application of both FAIR data and software principles to computational workflows. We present recommendations with commentary that reflects our discussions and justifies our choices and adaptations. These are offered to workflow users and authors, workflow management system developers, and providers of workflow services as guidelines for adoption and fodder for discussion. The FAIR recommendations for workflows that we propose in this paper will maximize their value as research assets and facilitate their adoption by the wider community.

cs.DL

Recording provenance of workflow runs with RO-Crate

Recording the provenance of scientific computation results is key to the support of traceability, reproducibility and quality assessment of data products. Several data models have been explored to address this need, providing representations of workflow plans and their executions as well as means of packaging the resulting information for archiving and sharing. However, existing approaches tend to lack interoperable adoption across workflow management systems. In this work we present Workflow Run RO-Crate, an extension of RO-Crate (Research Object Crate) and Schema.org to capture the provenance of the execution of computational workflows at different levels of granularity and bundle together all their associated objects (inputs, outputs, code, etc.). The model is supported by a diverse, open community that runs regular meetings, discussing development, maintenance and adoption aspects. Workflow Run RO-Crate is already implemented by several workflow management systems, allowing interoperable comparisons between workflow runs from heterogeneous systems. We describe the model, its alignment to standards such as W3C PROV, and its implementation in six workflow systems. Finally, we illustrate the application of Workflow Run RO-Crate in two use cases of machine learning in the digital image analysis domain. A corresponding RO-Crate for this article is at https://w3id.org/ro/doi/10.5281/zenodo.10368989

cs.DL

Evaluating FAIR Digital Object and Linked Data as distributed object systems

FAIR Digital Object (FDO) is an emerging concept that is highlighted by European Open Science Cloud (EOSC) as a potential candidate for building a ecosystem of machine-actionable research outputs. In this work we systematically evaluate FDO and its implementations as a global distributed object system, by using five different conceptual frameworks that cover interoperability, middleware, FAIR principles, EOSC requirements and FDO guidelines themself. We compare the FDO approach with established Linked Data practices and the existing Web architecture, and provide a brief history of the Semantic Web while discussing why these technologies may have been difficult to adopt for FDO purposes. We conclude with recommendations for both Linked Data and FDO communities to further their adaptation and alignment.

cs.DC

Workflows Community Summit 2022: A Roadmap Revolution

Scientific workflows have become integral tools in broad scientific computing use cases. Science discovery is increasingly dependent on workflows to orchestrate large and complex scientific experiments that range from execution of a cloud-based data preprocessing pipeline to multi-facility instrument-to-edge-to-HPC computational workflows. Given the changing landscape of scientific computing and the evolving needs of emerging scientific applications, it is paramount that the development of novel scientific workflows and system functionalities seek to increase the efficiency, resilience, and pervasiveness of existing systems and applications. Specifically, the proliferation of machine learning/artificial intelligence (ML/AI) workflows, need for processing large scale datasets produced by instruments at the edge, intensification of near real-time data processing, support for long-term experiment campaigns, and emergence of quantum computing as an adjunct to HPC, have significantly changed the functional and operational requirements of workflow systems. Workflow systems now need to, for example, support data streams from the edge-to-cloud-to-HPC enable the management of many small-sized files, allow data reduction while ensuring high accuracy, orchestrate distributed services (workflows, instruments, data movement, provenance, publication, etc.) across computing and user facilities, among others. Further, to accelerate science, it is also necessary that these systems implement specifications/standards and APIs for seamless (horizontal and vertical) integration between systems and applications, as well as enabling the publication of workflows and their associated products according to the FAIR principles. This document reports on discussions and findings from the 2022 international edition of the Workflows Community Summit that took place on November 29 and 30, 2022.

cs.DC

A Community Roadmap for Scientific Workflows Research and Development

The landscape of workflow systems for scientific applications is notoriously convoluted with hundreds of seemingly equivalent workflow systems, many isolated research claims, and a steep learning curve. To address some of these challenges and lay the groundwork for transforming workflows research and development, the WorkflowsRI and ExaWorks projects partnered to bring the international workflows community together. This paper reports on discussions and findings from two virtual "Workflows Community Summits" (January and April, 2021). The overarching goals of these workshops were to develop a view of the state of the art, identify crucial research challenges in the workflows community, articulate a vision for potential community efforts, and discuss technical approaches for realizing this vision. To this end, participants identified six broad themes: FAIR computational workflows; AI workflows; exascale challenges; APIs, interoperability, reuse, and standards; training and education; and building a workflows community. We summarize discussions and recommendations for each of these themes.

cs.DC

Packaging research artefacts with RO-Crate

An increasing number of researchers support reproducibility by including pointers to and descriptions of datasets, software and methods in their publications. However, scientific articles may be ambiguous, incomplete and difficult to process by automated systems. In this paper we introduce RO-Crate, an open, community-driven, and lightweight approach to packaging research artefacts along with their metadata in a machine readable manner. RO-Crate is based on Schema$.$org annotations in JSON-LD, aiming to establish best practices to formally describe metadata in an accessible and practical way for their use in a wide variety of situations. An RO-Crate is a structured archive of all the items that contributed to a research outcome, including their identifiers, provenance, relations and annotations. As a general purpose packaging approach for data and their metadata, RO-Crate is used across multiple areas, including bioinformatics, digital humanities and regulatory sciences. By applying "just enough" Linked Data standards, RO-Crate simplifies the process of making research outputs FAIR while also enhancing research reproducibility. An RO-Crate for this article is available at https://w3id.org/ro/doi/10.5281/zenodo.5146227

cs.DL

Methods Included: Standardizing Computational Reuse and Portability with the Common Workflow Language

Computational Workflows are widely used in data analysis, enabling innovation and decision-making. In many domains (bioinformatics, image analysis, & radio astronomy) the analysis components are numerous and written in multiple different computer languages by third parties. However, many competing workflow systems exist, severely limiting portability of such workflows, thereby hindering the transfer of workflows between different systems, between different projects and different settings, leading to vendor lock-ins and limiting their generic re-usability. Here we present the Common Workflow Language (CWL) project which produces free and open standards for describing command-line tool based workflows. The CWL standards provide a common but reduced set of abstractions that are both used in practice and implemented in many popular workflow systems. The CWL language is declarative, which allows expressing computational workflows constructed from diverse software tools, executed each through their command-line interface. Being explicit about the runtime environment and any use of software containers enables portability and reuse. Workflows written according to the CWL standards are a reusable description of that analysis that are runnable on a diverse set of computing environments. These descriptions contain enough information for advanced optimization without additional input from workflow authors. The CWL standards support polylingual workflows, enabling portability and reuse of such workflows, easing for example scholarly publication, fulfilling regulatory requirements, collaboration in/between academic research and industry, while reducing implementation costs. CWL has been taken up by a wide variety of domains, and industries and support has been implemented in many major workflow systems.

cs.DC

Workflows Community Summit: Bringing the Scientific Workflows Community Together

Scientific workflows have been used almost universally across scientific domains, and have underpinned some of the most significant discoveries of the past several decades. Many of these workflows have high computational, storage, and/or communication demands, and thus must execute on a wide range of large-scale platforms, from large clouds to upcoming exascale high-performance computing (HPC) platforms. These executions must be managed using some software infrastructure. Due to the popularity of workflows, workflow management systems (WMSs) have been developed to provide abstractions for creating and executing workflows conveniently, efficiently, and portably. While these efforts are all worthwhile, there are now hundreds of independent WMSs, many of which are moribund. As a result, the WMS landscape is segmented and presents significant barriers to entry due to the hundreds of seemingly comparable, yet incompatible, systems that exist. As a result, many teams, small and large, still elect to build their own custom workflow solution rather than adopt, or build upon, existing WMSs. This current state of the WMS landscape negatively impacts workflow users, developers, and researchers. The "Workflows Community Summit" was held online on January 13, 2021. The overarching goal of the summit was to develop a view of the state of the art and identify crucial research challenges in the workflow community. Prior to the summit, a survey sent to stakeholders in the workflow community (including both developers of WMSs and users of workflows) helped to identify key challenges in this community that were translated into 6 broad themes for the summit, each of them being the object of a focused discussion led by a volunteer member of the community. This report documents and organizes the wealth of information provided by the participants before, during, and after the summit.

cs.DC

The role of metadata in reproducible computational research

Reproducible computational research (RCR) is the keystone of the scientific method for in silico analyses, packaging the transformation of raw data to published results. In addition to its role in research integrity, RCR has the capacity to significantly accelerate evaluation and reuse. This potential and wide-support for the FAIR principles have motivated interest in metadata standards supporting RCR. Metadata provides context and provenance to raw data and methods and is essential to both discovery and validation. Despite this shared connection with scientific data, few studies have explicitly described the relationship between metadata and RCR. This article employs a functional content analysis to identify metadata standards that support RCR functions across an analytic stack consisting of input data, tools, notebooks, pipelines, and publications. Our article provides background context, explores gaps, and discovers component trends of embeddedness and methodology weight from which we derive recommendations for future work.

cs.DL

Web Annotation as a First Class Object

Scholars have made handwritten notes and comments in books and manuscripts for centuries. Today's blogs and news sites typically invite users to express their opinions on the published content; URLs allow web resources to be shared with accompanying annotations and comments using third-party services like Twitter or Facebook. These contributions have until recently been constrained within specific services, making them second-class citizens of the Web. Web Annotations are now emerging as fully independent Linked Data in their own right, no longer restricted to plain textual comments in application silos. Annotations can now range from bookmarks and comments, to fine-grained annotations of a selection of, for example, a section of a frame within a video stream. Technologies and standards now exist to create, publish, syndicate, mash-up and consume, finely targeted, semantically rich digital annotations on practically any content, as first-class Web citizens. This development is being driven by the need for collaboration and annotation reuse amongst domain researchers, computer scientists, scientific publishers, and scholarly content databases.

cs.DL

The Archive and Package (arcp) URI scheme

The arcp URI scheme is introduced for location-independent identifiers to consume or reference hypermedia and linked data resources bundled inside a file archive, as well as to resolve archived resources within programmatic frameworks for Research Objects. The Research Object for this article is available at http://s11.no/2018/arcp.html#ro

cs.DL

Taverna Mobile: Taverna workflows on Android

Researchers are often on the move, say at conferences or projects meetings, and as workflows are becoming ubiquitous in the scientific process, having access to scientific workflows from a mobile device would be a significant advantage. We therefore have developed Taverna Mobile, an application for Android phones which allows browsing of existing workflows, executing them, and reviewing the results. Taverna Mobile does not aim to reproduce the full experience of building workflows in the Taverna Workbench, rather it focuses on tasks we have deemed relevant to a scientist that is not at her desk. For instance, when visiting a conference she might hear about someone's workflow, which she can quickly locate and mark for later exploration. When in the biology lab, faced with updated scientific data, the scientist can rerun her own workflow with new inputs. While commuting, she can monitor the status of a long-running job.

cs.SE

Structuring research methods and data with the Research Object model: genomics workflows as a case study

One of the main challenges for biomedical research lies in the computer-assisted integrative study of large and increasingly complex combinations of data in order to understand molecular mechanisms. The preservation of the materials and methods of such computational experiments with clear annotations is essential for understanding an experiment, and this is increasingly recognized in the bioinformatics community. Our assumption is that offering means of digital, structured aggregation and annotation of the objects of an experiment will provide necessary meta-data for a scientist to understand and recreate the results of an experiment. To support this we explored a model for the semantic description of a workflow-centric Research Object (RO), where an RO is defined as a resource that aggregates other resources, e.g., datasets, software, spreadsheets, text, etc. We applied this model to a case study where we analysed human metabolite variation by workflows.

q-bio.GN