arXiv subjects

Rosa M. Badia

Publications and source records attributed to Rosa M. Badia.

18 recordsLinked to original sources

arXiv2026

AI-Ready Research Workflows in Computational Social Science: Lessons on Building a Shared Language for Interdisciplinary Collaboration

Artificial intelligence (AI) is gaining traction in the social sciences and humanities (SSH). However, adoption remains limited by technical barriers to high-performance computing (HPC), validation processes that lag behind AI's rapid progress, and reproducibility standards that most SSH teams cannot meet. Research workflows--common in the life sciences--address these problems via encoding and abstracting technical complexity into repeatable routines; yet, accounts of how to build them in SSH remain scarce. We report on a two-year effort to build a workflow that enables a Science and Technology Studies unit to query, analyze, and enrich OpenAlex--a database of some 460 million scholarly records--on the MareNostrum supercomputer, using methods ranging from large-scale bibliometrics to LLM-based classification. We found the main challenge was translating domain-specific research questions into engineering requirements -- bridging two distinct methodological languages, with implications that were both organizational and technical. Organizationally, it meant adopting and adapting Agile to the research rhythm and pace, and reframing collaboration from a service arrangement to a co-design process. Technically, model-driven engineering was as valuable for collaboration as it was for automation; co-building the model facilitated both the creation of a shared vocabulary and the abstraction of HPC complexity. Finally, we highlight limitations we found in validation, reproducibility, and FAIR metadata -- beyond what any single project can sustain -- calling for coordinated, cross-institutional investment in the tooling and standards needed for AI-ready SSH workflows sustainable at scale.

cs.HC↗

arXiv2026

Quantum Metropolis-Hastings via Penalised Qubitized Walks: Spectral Filtering and Circuit Implementation

The Metropolis-Hastings algorithm is a cornerstone of Markov Chain Monte Carlo methods, underpinning a wide range of applications in computational physics, Bayesian inference, and machine learning. Quantum variants of Metropolis-Hastings promise accelerated mixing through quantum walks, but their practical realisation remains challenging. In this work, we construct and simulate an explicit circuit level implementation of a quantum Metropolis-Hastings algorithm based on the framework introduced by Claudon \emph{et al.} (arXiv:2506.11576). We present the full quantum workflow required to prepare a stationary distribution, including a number of modifications required to make the algorithm implementable in a realistic quantum circuit model. Our results demonstrate that these modifications are essential to recover the correct stationary behaviour and highlight both the potential and current limitations of quantum Metropolis-Hastings algorithms, which are expected to become practically relevant in the fault tolerant quantum computing regime.

quant-ph↗

arXiv2026

A Semantic Quantum Circuit Cache for Scalable and Distributed Quantum-Classical Workflows

Hybrid quantum--classical workflows often execute large ensembles of circuits that differ syntactically but implement identical operations, leading to substantial redundant computation. To address this, we introduce the Quantum Circuit Cache, a content-addressable system that detects semantic equivalence and reuses previously computed results across executions, backends, and workflow stages. Our approach combines ZX-calculus reduction with isomorphism-invariant Weisfeiler--Leman graph hashing to generate deterministic circuit identifiers, enabling constant-time lookup in distributed caches supporting both lightweight LMDB and scalable Redis deployments. The system integrates transparently into hybrid HPC workflows and remains backend-agnostic across CPU, GPU, and QPU environments. We evaluate the system on MareNostrum 5 with two representative workloads: distributed wire cutting and Differential Evolution-based QAOA optimization. For wire cutting, caching eliminates up to 91.98% of redundant subcircuit simulations, yielding speedups up to 7.0 times on a single node and maintaining advantages at scale, with Redis-based caching achieving up to 1.6 times speedups under high parallelism. Validation on a 35-qubit superconducting QPU confirms these benefits, achieving an 11.2 times speedup on real hardware. In distributed QAOA optimization, equivalence-aware caching avoids up to 27.6% of circuit evaluations and consistently reduces execution cost without altering the optimization algorithm. In both cases, reuse grows with concurrency and circuit structure, highlighting redundancy as a major systems bottleneck and demonstrating the effectiveness of our Quantum Circuit Cache.

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arXiv2025

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↗

arXiv2025

RCOMPSs: A Scalable Runtime System for R Code Execution on Manycore Systems

R has become a cornerstone of scientific and statistical computing due to its extensive package ecosystem, expressive syntax, and strong support for reproducible analysis. However, as data sizes and computational demands grow, native R parallelism support remains limited. This paper presents RCOMPSs, a scalable runtime system that enables efficient parallel execution of R applications on multicore and manycore systems. RCOMPSs adopts a dynamic, task-based programming model, allowing users to write code in a sequential style, while the runtime automatically handles asynchronous task execution, dependency tracking, and scheduling across available resources. We present RCOMPSs using three representative data analysis algorithms, i.e., K-nearest neighbors (KNN) classification, K-means clustering, and linear regression and evaluate their performance on two modern HPC systems: KAUST Shaheen-III and Barcelona Supercomputing Center (BSC) MareNostrum 5. Experimental results reveal that RCOMPSs demonstrates both strong and weak scalability on up to 128 cores per node and across 32 nodes. For KNN and K-means, parallel efficiency remains above 70% in most settings, while linear regression maintains acceptable performance under shared and distributed memory configurations despite its deeper task dependencies. Overall, RCOMPSs significantly enhances the parallel capabilities of R with minimal, automated, and runtime-aware user intervention, making it a practical solution for large-scale data analytics in high-performance environments.

cs.DC↗

arXiv2025

Distributed Quantum Circuit Cutting for Hybrid Quantum-Classical High-Performance Computing

Most quantum computers today are constrained by hardware limitations, particularly the number of available qubits, causing significant challenges for executing large-scale quantum algorithms. Circuit cutting has emerged as a key technique to overcome these limitations by decomposing large quantum circuits into smaller subcircuits that can be executed independently and later reconstructed. In this work, we introduce Qdislib, a distributed and flexible library for quantum circuit cutting, designed to seamlessly integrate with hybrid quantum-classical high-performance computing (HPC) systems. Qdislib employs a graph-based representation of quantum circuits to enable efficient partitioning, manipulation and execution, supporting both wire cutting and gate cutting techniques. The library is compatible with multiple quantum computing libraries, including Qiskit and Qibo, and leverages distributed computing frameworks to execute subcircuits across CPUs, GPUs, and quantum processing units (QPUs) in a fully parallelized manner. We present a proof of concept demonstrating how Qdislib enables the distributed execution of quantum circuits across heterogeneous computing resources, showcasing its potential for scalable quantum-classical workflows.

cs.DC↗

arXiv2025

Parallel Reduced Order Modeling for Digital Twins using High-Performance Computing Workflows

The integration of reduced-order models (ROMs) with high-performance computing (HPC) is critical for developing digital twins, particularly for real-time monitoring and predictive maintenance of industrial systems. This paper presents a comprehensive, HPC-enabled workflow for developing and deploying projection-based reduced-order models (PROMs) for large-scale mechanical simulations. We use PyCOMPSs' parallel framework to efficiently execute ROM training simulations, employing parallel singular value decomposition (SVD) algorithms such as randomized SVD, Lanczos SVD, and full SVD based on tall-skinny QR (TSQR). Moreover, we introduce a partitioned version of the hyper-reduction scheme known as the Empirical Cubature Method (ECM) to further enhance computational efficiency in PROMs for mechanical systems. Despite the widespread use of HPC for PROMs, there is a significant lack of publications detailing comprehensive workflows for building and deploying end-to-end PROMs in HPC environments. Our workflow is validated through a case study focusing on the thermal dynamics of a motor, a multiphysics problem involving convective heat transfer and mechanical components. The PROM is designed to deliver a real-time prognosis tool that could enable rapid and safe motor restarts post-emergency shutdowns under different operating conditions, demonstrating its potential impact on the practice of simulations in engineering mechanics. To facilitate deployment, we use the Workflow as a Service (WaaS) strategy and Functional Mock-Up Units (FMUs) to ensure compatibility and ease of integration across HPC, edge, and cloud environments. The outcomes illustrate the efficacy of combining PROMs and HPC, establishing a precedent for scalable, real-time digital twin applications in computational mechanics across multiple industries.

cs.DC↗

arXiv2024

Block size estimation for data partitioning in HPC applications using machine learning techniques

The extensive use of HPC infrastructures and frameworks for running dataintensive applications has led to a growing interest in data partitioning techniques and strategies. In fact, application performance can be heavily affected by how data are partitioned, which in turn depends on the selected size for data blocks, i.e. the block size. Therefore, finding an effective partitioning, i.e. a suitable block size, is a key strategy to speed-up parallel data-intensive applications and increase scalability. This paper describes a methodology, namely BLEST-ML (BLock size ESTimation through Machine Learning), for block size estimation that relies on supervised machine learning techniques. The proposed methodology was evaluated by designing an implementation tailored to dislib, a distributed computing library highly focused on machine learning algorithms built on top of the PyCOMPSs framework. We assessed the effectiveness of the provided implementation through an extensive experimental evaluation considering different algorithms from dislib, datasets, and infrastructures, including the MareNostrum 4 supercomputer. The results we obtained show the ability of BLEST-ML to efficiently determine a suitable way to split a given dataset, thus providing a proof of its applicability to enable the efficient execution of data-parallel applications in high performance environments.

cs.DC↗

arXiv2023

Portability and Scalability Evaluation of Large-Scale Statistical Modeling and Prediction Software through HPC-Ready Containers

HPC-based applications often have complex workflows with many software dependencies that hinder their portability on contemporary HPC architectures. In addition, these applications often require extraordinary efforts to deploy and execute at performance potential on new HPC systems, while the users expert in these applications generally have less expertise in HPC and related technologies. This paper provides a dynamic solution that facilitates containerization for transferring HPC software onto diverse parallel systems. The study relies on the HPC Workflow as a Service (HPCWaaS) paradigm proposed by the EuroHPC eFlows4HPC project. It offers to deploy workflows through containers tailored for any of a number of specific HPC systems. Traditional container image creation tools rely on OS system packages compiled for generic architecture families (x86\_64, amd64, ppc64, ...) and specific MPI or GPU runtime library versions. The containerization solution proposed in this paper leverages HPC Builders such as Spack or Easybuild and multi-platform builders such as buildx to create a service for automating the creation of container images for the software specific to each hardware architecture, aiming to sustain the overall performance of the software. We assess the efficiency of our proposed solution for porting the geostatistics ExaGeoStat software on various parallel systems while preserving the computational performance. The results show that the performance of the generated images is comparable with the native execution of the software on the same architectures. On the distributed-memory system, the containerized version can scale up to 256 nodes without impacting performance.

cs.DC↗

arXiv2023

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↗

arXiv2022

The BioExcel methodology for developing dynamic, scalable, reliable and portable computational biomolecular workflows

Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis tools. Moreover, the need to execute the pipelines on distributed systems increases the complexity of these developments. To address these issues, we propose a methodology to simplify the implementation of these workflows on HPC infrastructures. It combines a library, the BioExcel Building Blocks (BioBBs), that allows scientists to implement biomolecular pipelines as Python scripts, and the PyCOMPSs programming framework which allows to easily convert Python scripts into task-based parallel workflows executed in distributed computing systems such as HPC clusters, clouds, containerized platforms, etc. Using this methodology, we have implemented a set of computational molecular workflows and we have performed several experiments to validate its portability, scalability, reliability and malleability.

cs.DC↗

arXiv2022

Enabling Dynamic and Intelligent Workflows for HPC, Data Analytics, and AI Convergence

The evolution of High-Performance Computing (HPC) platforms enables the design and execution of progressively larger and more complex workflow applications in these systems. The complexity comes not only from the number of elements that compose the workflows but also from the type of computations they perform. While traditional HPC workflows target simulations and modelling of physical phenomena, current needs require in addition data analytics (DA) and artificial intelligence (AI) tasks. However, the development of these workflows is hampered by the lack of proper programming models and environments that support the integration of HPC, DA, and AI, as well as the lack of tools to easily deploy and execute the workflows in HPC systems. To progress in this direction, this paper presents use cases where complex workflows are required and investigates the main issues to be addressed for the HPC/DA/AI convergence. Based on this study, the paper identifies the challenges of a new workflow platform to manage complex workflows. Finally, it proposes a development approach for such a workflow platform addressing these challenges in two directions: first, by defining a software stack that provides the functionalities to manage these complex workflows; and second, by proposing the HPC Workflow as a Service (HPCWaaS) paradigm, which leverages the software stack to facilitate the reusability of complex workflows in federated HPC infrastructures. Proposals presented in this work are subject to study and development as part of the EuroHPC eFlows4HPC project.

cs.DC↗

arXiv2021

Towards Enabling I/O Awareness in Task-based Programming Models

Storage systems have not kept the same technology improvement rate as computing systems. As applications produce more and more data, I/O becomes the limiting factor for increasing application performance. I/O congestion caused by concurrent access to storage devices is one of the main obstacles that cause I/O performance degradation and, consequently, total performance degradation. Although task-based programming models made it possible to achieve higher levels of parallelism by enabling the execution of tasks in large-scale distributed platforms, this parallelism only benefited the compute workload of the application. Previous efforts addressing I/O performance bottlenecks either focused on optimizing fine-grained I/O access patterns using I/O libraries or avoiding system-wide I/O congestion by minimizing interference between multiple applications. In this paper, we propose enabling I/O Awareness in task-based programming models for improving the total performance of applications. An I/O aware programming model is able to create more parallelism and mitigate the causes of I/O performance degradation. On the one hand, more parallelism can be created by supporting special tasks for executing I/O workloads, called I/O tasks, that can overlap with the execution of compute tasks. On the other hand, I/O congestion can be mitigated by constraining I/O tasks scheduling. We propose two approaches for specifying such constraints: explicitly set by the users or automatically inferred and tuned during application's execution to optimize the execution of variable I/O workloads on a certain storage infrastructure. Our experiments on the MareNostrum 4 Supercomputer demonstrate that using I/O aware programming model can achieve up to 43% total performance improvement as compared to the I/O non-aware implementation.

cs.DC↗

arXiv2021

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↗

arXiv2021

ds-array: A Distributed Data Structure for Large Scale Machine Learning

Machine learning has proved to be a useful tool for extracting knowledge from scientific data in numerous research fields, including astrophysics, genomics, and molecular dynamics. Often, data sets from these research areas need to be processed in distributed platforms due to their magnitude. This can be done using one of the various distributed machine learning libraries available. One of these libraries is dislib, a distributed machine learning library for Python especially designed to process large scale data sets on HPC clusters, which makes dislib an ideal candidate for analyzing scientific data. However, dislib's main distributed data structure, called Dataset, has some limitations, including poor performance in certain operations and low flexibility and usability. In this paper, we propose a novel distributed data structure for dislib, called ds-array, that addresses dislib's main limitations in data management. Ds-arrays simplify distributed data management in dislib by exposing a NumPy-like API, provide more flexibility, and reduce the computational complexity of some operations. This results in performance improvements of up to two orders of magnitude over Datasets, while also greatly improving scalability and usability.

cs.DC↗

arXiv2021

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↗

arXiv2020

A Programming Model for Hybrid Workflows: combining Task-based Workflows and Dataflows all-in-one

This paper tries to reduce the effort of learning, deploying, and integrating several frameworks for the development of e-Science applications that combine simulations with High-Performance Data Analytics (HPDA). We propose a way to extend task-based management systems to support continuous input and output data to enable the combination of task-based workflows and dataflows (Hybrid Workflows from now on) using a single programming model. Hence, developers can build complex Data Science workflows with different approaches depending on the requirements. To illustrate the capabilities of Hybrid Workflows, we have built a Distributed Stream Library and a fully functional prototype extending COMPSs, a mature, general-purpose, task-based, parallel programming model. The library can be easily integrated with existing task-based frameworks to provide support for dataflows. Also, it provides a homogeneous, generic, and simple representation of object and file streams in both Java and Python; enabling complex workflows to handle any data type without dealing directly with the streaming back-end.

cs.DC↗

arXiv2018

AutoParallel: A Python module for automatic parallelization and distributed execution of affine loop nests

The last improvements in programming languages, programming models, and frameworks have focused on abstracting the users from many programming issues. Among others, recent programming frameworks include simpler syntax, automatic memory management and garbage collection, which simplifies code re-usage through library packages, and easily configurable tools for deployment. For instance, Python has risen to the top of the list of the programming languages due to the simplicity of its syntax, while still achieving a good performance even being an interpreted language. Moreover, the community has helped to develop a large number of libraries and modules, tuning them to obtain great performance. However, there is still room for improvement when preventing users from dealing directly with distributed and parallel computing issues. This paper proposes and evaluates AutoParallel, a Python module to automatically find an appropriate task-based parallelization of affine loop nests to execute them in parallel in a distributed computing infrastructure. This parallelization can also include the building of data blocks to increase task granularity in order to achieve a good execution performance. Moreover, AutoParallel is based on sequential programming and only contains a small annotation in the form of a Python decorator so that anyone with little programming skills can scale up an application to hundreds of cores.

cs.PL↗