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Carole Goble

Publications and source records attributed to Carole Goble.

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

A Terminology for Scientific Workflow Systems

The term scientific workflow has evolved over the last two decades to encompass a broad range of compositions of interdependent compute tasks and data movements. It has also become an umbrella term for processing in modern scientific applications. Today, many scientific applications can be considered as workflows made of multiple dependent steps, and hundreds of workflow management systems (WMSs) have been developed to manage and run these workflows. However, no turnkey solution has emerged to address the diversity of scientific processes and the infrastructure on which they are implemented. Instead, new research problems requiring the execution of scientific workflows with some novel feature often lead to the development of an entirely new WMS. A direct consequence is that many existing WMSs share some salient features, offer similar functionalities, and can manage the same categories of workflows but also have some distinct capabilities. This situation makes researchers who develop workflows face the complex question of selecting a WMS. This selection can be driven by technical considerations, to find the system that is the most appropriate for their application and for the resources available to them, or other factors such as reputation, adoption, strong community support, or long-term sustainability. To address this problem, a group of WMS developers and practitioners joined their efforts to produce a community-based terminology of WMSs. This paper summarizes their findings and introduces this new terminology to characterize WMSs. This terminology is composed of fives axes: workflow characteristics, composition, orchestration, data management, and metadata capture. Each axis comprises several concepts that capture the prominent features of WMSs. Based on this terminology, this paper also presents a classification of 23 existing WMSs according to the proposed axes and terms.

cs.DC

Ten Simple Rules for Catalyzing Collaborations and Building Bridges between Research Software Engineers and Software Engineering Researchers

In the evolving landscape of scientific and scholarly research, effective collaboration between Research Software Engineers (RSEs) and Software Engineering Researchers (SERs) is pivotal for advancing innovation and ensuring the integrity of computational methodologies. This paper presents ten strategic guidelines aimed at fostering productive partnerships between these two distinct yet complementary communities. The guidelines emphasize the importance of recognizing and respecting the cultural and operational differences between RSEs and SERs, proactively initiating and nurturing collaborations, and engaging within each other's professional environments. They advocate for identifying shared challenges, maintaining openness to emerging problems, ensuring mutual benefits, and serving as advocates for one another. Additionally, the guidelines highlight the necessity of vigilance in monitoring collaboration dynamics, securing institutional support, and defining clear, shared objectives. By adhering to these principles, RSEs and SERs can build synergistic relationships that enhance the quality and impact of research outcomes.

cs.SE

Open and Sustainable AI: challenges, opportunities and the road ahead in the life sciences (October 2025 -- Version 2)

Artificial intelligence (AI) has recently seen transformative breakthroughs in the life sciences, expanding possibilities for researchers to interpret biological information at an unprecedented capacity, with novel applications and advances being made almost daily. In order to maximise return on the growing investments in AI-based life science research and accelerate this progress, it has become urgent to address the exacerbation of long-standing research challenges arising from the rapid adoption of AI methods. We review the increased erosion of trust in AI research outputs, driven by the issues of poor reusability and reproducibility, and highlight their consequent impact on environmental sustainability. Furthermore, we discuss the fragmented components of the AI ecosystem and lack of guiding pathways to best support Open and Sustainable AI (OSAI) model development. In response, this perspective introduces a practical set of OSAI recommendations directly mapped to over 300 components of the AI ecosystem. Our work connects researchers with relevant AI resources, facilitating the implementation of sustainable, reusable and transparent AI. Built upon life science community consensus and aligned to existing efforts, the outputs of this perspective are designed to aid the future development of policy and structured pathways for guiding AI implementation.

cs.AI

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

Individual context-free online community health indicators fail to identify open source software sustainability

The global value of open source software is estimated to be in the billions or trillions worldwide1, but despite this, it is often under-resourced and subject to high-impact security vulnerabilities and stability failures2,3. In order to investigate factors contributing to open source community longevity, we monitored thirty-eight open source projects over the period of a year, focusing primarily, but not exclusively, on open science-related online code-oriented communities. We measured performance indicators, using both subjective and qualitative measures (participant surveys), as well as using computational scripts to retrieve and analyse indicators associated with these projects' online source control codebases. None of the projects were abandoned during this period, and only one project entered a planned shutdown. Project ages spanned from under one year to over forty years old at the start of the study, and results were highly heterogeneous, showing little commonality across documentation, mean response times for issues and code contributions, and available funding/staffing resources. Whilst source code-based indicators were able to offer some insights into project activity, we observed that similar indicators across different projects often had very different meanings when context was taken into account. We conclude that the individual context-free metrics we studied were not sufficient or essential for project longevity and sustainability, and might even become detrimental if used to support high-stakes decision making. When attempting to understand an online open community's longer-term sustainability, we recommend that researchers avoid cross-project quantitative comparisons, and advise instead that they use single-project-level assessments which combine quantitative measures with contextualising qualitative data.

cs.SE

COVID-19: An exploration of consecutive systemic barriers to pathogen-related data sharing during a pandemic

In 2020, the COVID-19 pandemic resulted in a rapid response from governments and researchers worldwide. As of late 2023, over millions have died as a result of COVID-19, with many COVID-19 survivors going on to experience long-term effects weeks, months, or years after their illness. Despite this staggering toll, those who work with pandemic-relevant data often face significant systemic barriers to accessing, sharing or re-using this data. In this paper we report results of a study, where we interviewed data professionals working with COVID-19-relevant data types including social media, mobility, viral genome, testing, infection, hospital admission, and deaths. These data types are variously used for pandemic spread modelling, healthcare system strain awareness, and devising therapeutic treatments for COVID-19. Barriers to data access, sharing and re-use include the cost of access to data (primarily certain healthcare sources and mobility data from mobile phone carriers), human throughput bottlenecks, unclear pathways to request access to data, unnecessarily strict access controls and data re-use policies, unclear data provenance, inability to link separate data sources that could collectively create a more complete picture, poor adherence to metadata standards, and a lack of computer-suitable data formats.

cs.CY

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

Subjective data models in bioinformatics: Do wet-lab and computational biologists comprehend data differently?

Biological science produces large amounts of data in a variety of formats, which necessitates the use of computational tools to process, integrate, analyse, and glean insights from the data. Researchers who use computational biology tools range from those who use computers primarily for communication and data lookup, to those who write complex software programs in order to analyse data or make it easier for others to do so. This research examines how people differ in how they conceptualise the same data, for which we coin the term "subjective data models". We interviewed 22 people with biological experience and varied levels of computational experience to elicit their perceptions of the same subset of biological data entities. The results suggest that many people had fluid subjective data models that would change depending on the circumstance or tool they were using. Surprisingly, results generally did not seem to cluster around a participant's computational experience/education levels, or the lack thereof. We further found that people did not consistently map entities from an abstract data model to the same identifiers in real-world files, and found that certain data identifier formats were easier for participants to infer meaning from than others. Real-world implications of these findings suggests that 1) software engineers should design interfaces for task performance and emulate other related popular user interfaces, rather than targeting a person's professional background; 2) when insufficient context is provided, people may guess what data means, whether or not their guesses are correct, emphasising the importance of providing contextual metadata when preparing data for re-use by other, to remove the need for potentially erroneous guesswork.

cs.HC

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

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

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: Advancing the State-of-the-art of Scientific Workflows Management Systems Research and Development

Scientific workflows are a cornerstone of modern scientific computing, and they have underpinned some of the most significant discoveries of the last decade. 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 HPC platforms. Workflows will play a crucial role in the data-oriented and post-Moore's computing landscape as they democratize the application of cutting-edge research techniques, computationally intensive methods, and use of new computing platforms. As workflows continue to be adopted by scientific projects and user communities, they are becoming more complex. Workflows are increasingly composed of tasks that perform computations such as short machine learning inference, multi-node simulations, long-running machine learning model training, amongst others, and thus increasingly rely on heterogeneous architectures that include CPUs but also GPUs and accelerators. The workflow management system (WMS) technology landscape is currently segmented and presents significant barriers to entry due to the hundreds of seemingly comparable, yet incompatible, systems that exist. Another fundamental problem is that there are conflicting theoretical bases and abstractions for a WMS. Systems that use the same underlying abstractions can likely be translated between, which is not the case for systems that use different abstractions. More information: https://workflowsri.org/summits/technical

cs.DC