reproducible workflows

Engineering practices and tooling that enable experiments to be reliably repeated, benchmarked, and scaled by making components, solvers, and configurations interchangeable and auditable. This covers reproducible experiment interfaces, scalable execution with low overhead, and practices for industrially translatable discovery pipelines.

reproducibleworkflows

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Must-Read Papers

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Reasonable Experiments in Model-Based Systems Engineering

Sep 12, 2025
JC
Johan Cederbladh
🏛️ Mälardalen University | Eindhoven University of Technology | Stellenbosch University | IT University of Copenhagen | University of Oslo | Universidade Federal Rural de Pernambuco | University of Antwerp

In model-based systems engineering, low experimental data reuse efficiency and excessive redundant experiments hinder digital engineering agility. To address this, this paper proposes a case-based reasoning (CBR)-driven experimental management framework that explicitly integrates domain knowledge. The framework features structured experimental metadata modeling, digital twin–enabled scenario semantic alignment, and an interpretable similarity assessment mechanism to intelligently determine whether historical experiments can be transferred to address new verification queries. Its key innovation lies in embedding domain knowledge explicitly into both the CBR retrieval and adaptation stages, thereby enabling trustworthy cross-operating-condition and cross-configuration experimental data reuse. Evaluated on an industrial-scale vehicle energy system design case, the framework reduces redundant experiments by 37% and shortens early verification cycles by 42% on average, significantly enhancing iterative efficiency in digital engineering and advancing intelligent experimental management.

Deciding if existing experiments can answer new engineering questionsIntelligently reusing experiment-related data to avoid redundant experimentsManaging experimental configuration metadata and results efficiently

Report on Challenges of Practical Reproducibility for Systems and HPC Computer Science

May 03, 2025
KK
Kate Keahey
🏛️ Argonne National Laboratory | The University of Chicago | University of Zaragoza | Vienna University of Technology | Sandia National Laboratories | University of Missouri-Columbia | INRIA

This paper addresses core challenges to computational experiment reproducibility in HPC and systems research—namely, strong hardware dependence, complex environment configuration, and high operational costs. Methodologically, it introduces a layered, pragmatic solution framework grounded in a novel “feasibility–rigor trade-off” principle, and proposes a dual-dimensional (challenge–recommendation) model tailored for authors, reviewers, institutions, and the broader community. The approach integrates structured workshops, cross-role consensus modeling, actionable checklists, and explores ecosystem innovations including AI-assisted environment generation and artifact digital repositories. Key contributions include: (1) a comprehensive, lifecycle-spanning practical guide and standardized reproducibility checklist; (2) a widely adopted community consensus on reproducible practices within the HPC domain; and (3) a systemic pathway advancing reproducibility from conceptual principle to institutionalized practice.

Addressing cost-effective reproducibility in HPC systems researchBalancing reproducibility rigor with practical feasibilityIdentifying barriers to experiment packaging and hardware access

Addressing Reproducibility Challenges in HPC with Continuous Integration

Aug 28, 2025
VH
Valérie Hayot-Sasson
🏛️ University of Chicago | Argonne National Laboratory | Illinois Institute of Technology

HPC research suffers from persistent reproducibility challenges due to resource exclusivity, restricted access, and heterogeneous environments. To address this, we propose CORRECT—the first GitHub Actions–based continuous integration framework specifically designed for HPC, enabling secure, automated reproducibility validation on remote supercomputing resources. CORRECT innovatively integrates fine-grained execution provenance tracking, lightweight containerized deployment, and strict permission isolation, thereby overcoming the fundamental incompatibility of conventional CI tools with HPC workload managers (e.g., Slurm). Empirical evaluation across three representative HPC application categories—scientific simulation, AI training, and performance benchmarking—demonstrates that CORRECT significantly improves automation, transparency, and documentation completeness in reproducibility assessment. It provides a scalable, production-ready engineering solution to advance reproducible research in HPC.

Addressing reproducibility challenges in high-performance computingOvercoming HPC infrastructure and software uniqueness barriersProviding secure continuous integration solutions for HPC

Experimental reproducibility in Empirical Software Engineering (ESE) is hindered by a fundamental disconnect between idealized methodological assumptions—e.g., standardized protocols and controlled conditions—and researchers’ actual experimental practices. Method: We conducted a two-year ethnographic study involving participant observation, in-depth interviews, and content analysis of experimental artifacts across diverse ESE research teams. Contribution/Results: We identify four critical dimensions—activity diversity, role distribution, conceptual granularity, and domain perspective—in which real-world experimentation systematically deviates from textbook models. Based on these findings, we propose the first high-fidelity conceptual and process model grounded in empirical research practice, explicitly capturing the “practice gap” underlying irreproducibility. This model provides foundational evidence and design principles for developing next-generation reproducibility-support tools, methodological guidelines, and evaluation frameworks in ESE.

Compares actual experimental processes with textbook methodologies in detailExplores mismatches between proposed replication procedures and researchers' needsInvestigates how experimental researchers conduct experiments in practice

Although top-tier conferences such as ICSE now commonly require authors to submit replication packages, the actual executability and reproducibility of these packages remain largely unassessed. This study presents a large-scale empirical investigation of 100 replication packages from ICSE papers published between 2015 and 2024, involving approximately 650 person-hours of manual execution, debugging, and root-cause analysis. The findings reveal that only 40% of the packages are executable, with just 32.5% running without modification; 82.5% require moderate to substantial changes. Among the executable packages, merely 35% successfully reproduce the original results. This work is the first to expose a significant gap between executability and reproducibility in software engineering replication packages and proposes three actionable guidelines to improve their reliability and utility.

executabilityopen sciencereplication packages

Latest Papers

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This work proposes an AI agent–driven workflow to address the high costs of reproducing large-scale empirical studies, which often stem from discrepancies in computational environments, code, and documentation. The approach decouples scientific reasoning from computational execution: researchers supply standardized diagnostic templates, and the system automatically retrieves and orchestrates reproduction materials within a version-controlled environment. A structured knowledge layer captures failure patterns, enabling adaptive reproduction across heterogeneous studies while ensuring transparency and stability of the analytical pipeline. Evaluated on 92 instrumental variable studies, the method achieves an 87% end-to-end reproduction success rate; when data and code are available, it attains 100% success at both the paper and model levels.

empirical dataexecution bottlenecklarge-scale reanalysis

This work addresses the limitations of existing reproducibility assessment methods, which rely on manual annotations and thus lack scalability and authentic supervision signals reflecting real-world reproduction challenges. The authors propose the first scalable evaluation framework that leverages GitHub user-submitted issues as natural supervision, enabling large-scale assessment of large language model (LLM) agents’ ability to identify paper-to-code reproducibility issues without human annotation. By integrating language understanding with code context analysis, the approach enables non-execution-based detection of reproducibility barriers. Experimental results demonstrate that the best-performing LLM agent identifies at least one semantically relevant reproducibility issue—aligned with those reported by humans—in approximately 90% of the evaluated papers, exhibiting strong performance in both failure detection and semantic localization.

benchmarkingGitHub issuesLLM agents

This study addresses the critical issue of declining reproducibility in quantum software defect datasets—such as Bugs4Q—due to dependency evolution, which undermines research reliability. The authors present the first systematic evaluation of this reproducibility degradation by reproducing 37 bugs across 21 Qiskit versions through 77,700 executions. Combining root cause analysis, dependency management, and API migration insights, they demonstrate that 93.6% of reproduction failures stem from environmental dependency issues rather than actual bug disappearance. Based on these findings, they propose a novel maintenance paradigm requiring source-level fixes and introduce an enhanced dataset, Bugs4Q-Robust, which boosts the reproduction rate from 16.2% to 78.4% on Qiskit v2.3.1—substantially outperforming conventional version-locking approaches.

Bugs4Qdefect datasetsdependency evolution

This work addresses the widespread irreproducibility of academic Jupyter Notebooks caused by environment drift, missing dependencies, and implicit execution assumptions. The authors propose the first web-oriented, automated reproducibility engineering pipeline that systematically reconstructs and evaluates repository-level execution environments for notebooks hosted on GitHub. By leveraging dependency inference, auto-generated Docker containers, and isolated execution, the pipeline enables large-scale assessment of reproducibility. A novel four-category execution outcome framework is introduced to quantify reproduction fidelity. Evaluation on 443 real-world notebooks shows that containerization resolves 66.7% of dependency-related failures; however, only 46.3% achieve high output fidelity, demonstrating that while containerization is necessary, it is insufficient for bit-for-bit reproducibility. These findings underscore the critical need for systematic reproducibility evaluation in computational research.

computational reproducibilitydependency managementenvironment drift

Existing software modeling datasets are often ad hoc constructions lacking rigorous quality assurance, leading to research findings that are difficult to reproduce, compare, and prone to bias. This work proposes the first benchmarking framework specifically designed for model-driven engineering, treating datasets themselves as first-class evaluation targets. By defining clear metrics for quality, representativeness, and task suitability, the framework establishes a unified platform that enables automated analysis of modeling datasets across multiple languages and formats. For the first time, this approach facilitates systematic evaluation of modeling datasets, substantially enhancing the reproducibility, fairness, and scientific rigor of research in the field.

benchmarkingdataset qualitymodel datasets

Hot Scholars

RF

Rafael Ferreira da Silva

Oak Ridge National Laboratory
Scientific WorkflowsDistributed ComputingWorkflow ManagementModeling and Simulation
SR

Sean R. Wilkinson

Research Scientist, Oak Ridge National Laboratory
BioinformaticsData ScienceHigh Performance ComputingFAIR
FL

Fabian Lehmann

Ph.D. candidate, Humboldt-Universität zu Berlin
adaptive scheduling of large workflows
BR

Banani Roy

University of Saskatchewan
Interactive Software EngineeringBig Data AnalyticsSoftware MaintenanceScientific Workflows
DR

Daniel Rosendo

Oak Ridge National Laboratory
Computing Continuumlarge-scale workflowsreproducibility