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Related papers: Sim2Ls: FAIR simulation workflows and data

200 papers

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…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-05-24 Michael R. Crusoe , Sanne Abeln , Alexandru Iosup , Peter Amstutz , John Chilton , Nebojša Tijanić , Hervé Ménager , Stian Soiland-Reyes , Bogdan Gavrilovic , Carole Goble

Achieving fully autonomous driving systems requires learning rational decisions in a wide span of scenarios, including safety-critical and out-of-distribution ones. However, such cases are underrepresented in real-world corpus collected by…

Computer Vision and Pattern Recognition · Computer Science 2026-04-13 Haochen Tian , Tianyu Li , Haochen Liu , Jiazhi Yang , Yihang Qiu , Guang Li , Junli Wang , Yinfeng Gao , Zhang Zhang , Liang Wang , Hangjun Ye , Tieniu Tan , Long Chen , Hongyang Li

Scientific workflows are powerful tools for management of scalable experiments, often composed of complex tasks running on distributed resources. Existing cyberinfrastructure provides components that can be utilized within repeatable…

Computers and Society · Computer Science 2019-03-05 Ilkay Altintas , Shweta Purawat , Daniel Crawl , Alok Singh , Kyle Marcus

This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necessity of a collaborative effort to create, establish, and…

Biomolecules · Quantitative Biology 2025-04-04 Rommie Amaro , Johan Åqvist , Ivet Bahar , Federica Battistini , Adam Bellaiche , Daniel Beltran , Philip C. Biggin , Massimiliano Bonomi , Gregory R. Bowman , Richard Bryce , Giovanni Bussi , Paolo Carloni , David Case , Andrea Cavalli , Chie-En A. Chang , Thomas E. Cheatham , Margaret S. Cheung , Cris Chipot , Lillian T. Chong , Preeti Choudhary , Gerardo Andres Cisneros , Cecilia Clementi , Rosana Collepardo-Guevara , Peter Coveney , Roberto Covino , T. Daniel Crawford , Matteo Dal Peraro , Bert de Groot , Lucie Delemotte , Marco De Vivo , Jonathan Essex , Franca Fraternali , Jiali Gao , Josep Lluís Gelpí , Francesco Luigi Gervasio , Fernando Danilo Gonzalez-Nilo , Helmut Grubmüller , Marina Guenza , Horacio V. Guzman , Sarah Harris , Teresa Head-Gordon , Rigoberto Hernandez , Adam Hospital , Niu Huang , Xuhui Huang , Gerhard Hummer , Javier Iglesias-Fernández , Jan H. Jensen , Shantenu Jha , Wanting Jiao , William L. Jorgensen , Shina Caroline Lynn Kamerlin , Syma Khalid , Charles Laughton , Michael Levitt , Vittorio Limongelli , Erik Lindahl , Kresten Lindorff-Larsen , Sharon Loverde , Magnus Lundborg , Yun Lyna Luo , Francisco Javier Luque , Charlotte I. Lynch , Alexander MacKerell , Alessandra Magistrato , Siewert J. Marrink , Hugh Martin , J. Andrew McCammon , Kenneth Merz , Vicent Moliner , Adrian Mulholland , Sohail Murad , Athi N. Naganathan , Shikha Nangia , Frank Noe , Agnes Noy , Julianna Oláh , Megan O'Mara , Mary Jo Ondrechen , José N. Onuchic , Alexey Onufriev , Silvia Osuna , Anna R. Panchenko , Sergio Pantano , Carol Parish , Michele Parrinello , Alberto Perez , Tomas Perez-Acle , Juan R. Perilla , B. Montgomery Pettitt , Adriana Pietropalo , Jean-Philip Piquemal , Adolfo Poma , Matej Praprotnik , Maria J. Ramos , Pengyu Ren , Nathalie Reuter , Adrian Roitberg , Edina Rosta , Carme Rovira , Benoit Roux , Ursula Röthlisberger , Karissa Y. Sanbonmatsu , Tamar Schlick , Alexey K. Shaytan , Carlos Simmerling , Jeremy C. Smith , Yuji Sugita , Katarzyna Świderek , Makoto Taiji , Peng Tao , D. Peter Tieleman , Irina G. Tikhonova , Julian Tirado-Rives , Inaki Tunón , Marc W. Van Der Kamp , David Van der Spoel , Sameer Velankar , Gregory A. Voth , Rebecca Wade , Ariel Warshel , Valerie Vaissier Welborn , Stacey Wetmore , Travis J. Wheeler , Chung F. Wong , Lee-Wei Yang , Martin Zacharias , Modesto Orozco

In recent years, digital object management practices to support findability, accessibility, interoperability, and reusability (FAIR) have begun to be adopted across a number of data-intensive scientific disciplines. These digital objects…

High Energy Physics - Experiment · Physics 2022-11-29 Avik Roy

Predictive systems, in particular machine learning algorithms, can take important, and sometimes legally binding, decisions about our everyday life. In most cases, however, these systems and decisions are neither regulated nor certified.…

Machine Learning · Computer Science 2022-09-09 Kacper Sokol , Alexander Hepburn , Rafael Poyiadzi , Matthew Clifford , Raul Santos-Rodriguez , Peter Flach

Background and Objective: Computational ultrasound imaging has become a well-established methodology in the ultrasound community. Simulations of ultrasound sequences and images allow the study of innovative techniques in terms of emission…

Medical Physics · Physics 2022-03-08 Damien Garcia

User simulators are increasingly central to interactive information retrieval, yet the community lacks standardized evaluation tools. Simulators serve two objectives, behavioral realism (matching real user behavior) and tester reliability…

Information Retrieval · Computer Science 2026-05-01 Saber Zerhoudi

Life sciences research increasingly requires identifying, accessing, and effectively processing data from an ever-evolving array of information sources on the Linked Open Data (LOD) network. This dynamic landscape places a significant…

Information Retrieval · Computer Science 2025-06-24 Syed N. Sakib , Kallol Naha , Sajratul Y. Rubaiat , Hasan M. Jamil

The Saliency Model Implementation Library for Experimental Research (SMILER) is a new software package which provides an open, standardized, and extensible framework for maintaining and executing computational saliency models. This work…

Computer Vision and Pattern Recognition · Computer Science 2018-12-24 Calden Wloka , Toni Kunić , Iuliia Kotseruba , Ramin Fahimi , Nicholas Frosst , Neil D. B. Bruce , John K. Tsotsos

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…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-12-20 Jorge Ejarque , Pau Andrio , Adam Hospital , Javier Conejero , Daniele Lezzi , Josep LL. Gelpi , Rosa M. Badia

Exascale computers will offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. These software combinations and…

We present OxonFair, a new open source toolkit for enforcing fairness in binary classification. Compared to existing toolkits: (i) We support NLP and Computer Vision classification as well as standard tabular problems. (ii) We support…

Computers and Society · Computer Science 2024-11-06 Eoin Delaney , Zihao Fu , Sandra Wachter , Brent Mittelstadt , Chris Russell

In some fields of AI, machine learning and statistics, the validation of new methods and algorithms is often hindered by the scarcity of suitable real-world datasets. Researchers must often turn to simulated data, which yields limited…

Artificial Intelligence · Computer Science 2024-08-27 Juan L. Gamella , Jonas Peters , Peter Bühlmann

Operational rigor determines whether human-agent collaboration succeeds or fails. Scientific data pipelines need the equivalent of DevOps -- SciOps -- yet common approaches fragment provenance across disconnected systems without…

Databases · Computer Science 2026-02-19 Dimitri Yatsenko , Thinh T. Nguyen

Existing evaluation of Large Language Models (LLMs) on static benchmarks is vulnerable to data contamination and leaderboard overfitting, critical issues that obscure true model capabilities. To address this, we introduce LLMEval-Fair, a…

Today, artificial intelligence systems driven by machine learning algorithms can be in a position to take important, and sometimes legally binding, decisions about our everyday lives. In many cases, however, these systems and their actions…

Machine Learning · Computer Science 2022-08-26 Kacper Sokol , Raul Santos-Rodriguez , Peter Flach

The analysis of fairness in process mining is a significant aspect of data-driven decision-making, yet the advancement in this field is constrained due to the scarcity of event data that incorporates fairness considerations. To bridge this…

Databases · Computer Science 2023-06-21 Timo Pohl , Alessandro Berti , Mahnaz Sadat Qafari , Wil M. P. van der Aalst

Efficient data management is a key component in achieving good performance for scientific workflows in distributed environments. Workflow applications typically communicate data between tasks using files. When tasks are distributed, these…

Instrumentation and Methods for Astrophysics · Physics 2015-03-17 Gideon Juve , Ewa Deelman , Karan Vahi , Gaurang Mehta , Bruce Berriman , Benjamin P. Berman , Phil Maechling

In reinforcement learning (RL) research, simulations enable benchmarks between algorithms, as well as prototyping and hyper-parameter tuning of agents. In order to promote RL both in research and real-world applications, frameworks are…

Robotics · Computer Science 2022-12-05 Christian Bitter , Timo Thun , Tobias Meisen