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This chapter addresses the forth paradigm of materials research -- big-data driven materials science. Its concepts and state-of-the-art are described, and its challenges and chances are discussed. For furthering the field, Open Data and an…

Materials Science · Physics 2019-04-12 Claudia Draxl , Matthias Scheffler

Research methods and procedures are core aspects of the research process. Metadata focused on these components is critical to supporting the FAIR principles, particularly reproducibility. The research reported on in this paper presents a…

It is challenging to determine whether datasets are findable, accessible, interoperable, and reusable (FAIR) because the FAIR Guiding Principles refer to highly idiosyncratic criteria regarding the metadata used to annotate datasets.…

Digital Libraries · Computer Science 2022-10-17 Mark A. Musen , Martin J. O'Connor , Erik Schultes , Marcos Martinez-Romero , Josef Hardi , John Graybeal

The physics goals of the next Large Hadron Collider run include high precision tests of the Standard Model and searches for new physics. These goals require detailed comparison of data with computational models simulating the expected data…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-08-14 Mikhail Borodin , Kaushik De , Jose Garcia Navarro , Dmitry Golubkov , Alexei Klimentov , Tadashi Maeno , David South , Alexandre Vaniachine

Information and data exchange is an important aspect of scientific progress. In computational materials science, a prerequisite for smooth data exchange is standardization, which means using agreed conventions for, e.g., units, zero base…

Growth in computational materials science and initiatives such as the Materials Genome Initiative (MGI) and the European Materials Modelling Council (EMMC) has motivated the development and application of ontologies. A key factor has been…

Digital Libraries · Computer Science 2024-03-05 Scott McClellan , Yuan An , Xintong Zhao , Xia Lin , Jane Greenberg

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

The FAIR Guiding Principles aim to improve the findability, accessibility, interoperability, and reusability of digital content by making them both human and machine actionable. However, these principles have not yet been broadly adopted in…

Machine Learning · Computer Science 2022-11-07 Pei-Hung Lin , Chunhua Liao , Winson Chen , Tristan Vanderbruggen , Murali Emani , Hailu Xu

As machine learning (ML) systems are increasingly adopted in high-stakes decision-making domains, ensuring fairness in their outputs has become a central challenge. At the core of fair ML research are the datasets used to investigate bias…

Machine Learning · Computer Science 2025-10-28 Jan Simson , Alessandro Fabris , Cosima Fröhner , Frauke Kreuter , Christoph Kern

This article describes the use of metadata and standards in the Social Impact Data Commons to expose official statisticians to an innovative project built on actionable and evaluable metadata, which produces a FAIR data system. We begin by…

Computers and Society · Computer Science 2025-11-25 Joanna Schroeder , Alan Wang , Kathryn Linehan , Joel Thurston , Aaron Schroeder

The FAIR principles define a number of expected behaviours for the data and services ecosystem with the goal of improving the findability, accessibility, interoperability, and reusability of digital objects. A key aspiration of the…

Computers and Society · Computer Science 2024-01-05 Luiz Olavo Bonino da Silva Santos , Tiago Prince Sales , Claudenir M. Fonseca , Giancarlo Guizzardi

The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…

A foundational set of findable, accessible, interoperable, and reusable (FAIR) principles were proposed in 2016 as prerequisites for proper data management and stewardship, with the goal of enabling the reusability of scholarly data. The…

Scientists strive to make their datasets available in open repositories, with the goal that they be findable, accessible, interoperable, and reusable (FAIR). Although it is hard for most investigators to remember all the guiding principles…

Digital Libraries · Computer Science 2025-07-31 Mark A. Musen , Martin J. O'Connor , Josef Hardi , Marcos Martinez-Romero

From a data perspective, the materials mechanics field is characterized by sparsity of available data, mainly due to the strong microstructure-sensitivity of properties like strength, fracture toughness, and fatigue limit. This requires…

Computational Physics · Physics 2024-11-19 Ronak Shoghi , Alexander Hartmaier

The principles of data spaces for sovereign data exchange across trusted organizations have so far mainly been adopted in business-to-business settings, and recently scaled to cloud environments. Meanwhile, research organizations have…

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
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