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Related papers: Shared Metadata for Data-Centric Materials Science

200 papers

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 pursuit of advanced polymers for energy technologies, spanning photovoltaics, solid-state batteries, and hydrogen storage, is hindered by fragmented data ecosystems that fail to capture the hierarchical complexity of these materials.…

Soft Condensed Matter · Physics 2025-05-21 Ying Zhao , Guanhua Chen , Jie Liu

The information retrieval (IR) community has a strong tradition of making the computational artifacts and resources available for future reuse, allowing the validation of experimental results. Besides the actual test collections, the…

Information Retrieval · Computer Science 2022-07-20 Timo Breuer , Jüri Keller , Philipp Schaer

Contextual metadata is the unsung hero of research data. When done right, standardized and structured vocabularies make your data findable, shareable, and reusable. When done wrong, they turn a well intended effort into data cleanup and…

Digital Libraries · Computer Science 2026-02-06 Rhiannon Cameron , Emma Griffiths , Damion Dooley , William Hsiao

In High Energy Physics (HEP), analysis metadata comes in many forms -- from theoretical cross-sections, to calibration corrections, to details about file processing. Correctly applying metadata is a crucial and often time-consuming step in…

Experimental materials science is experiencing significant growth due to automated experimentation and AI techniques. Integrated autonomous platforms are emerging, combining generative models, robotics, simulations, and automated systems…

Software Engineering · Computer Science 2024-05-31 Amarnath Gupta , Shweta Purawat , Subhasis Dasgupta , Pratyush Karmakar , Elaine Chi , Ilkay Altintas

Fairness-awareness has emerged as an essential building block for the responsible use of artificial intelligence in real applications. In many cases, inequity in performance is due to the change in distribution over different regions. While…

Machine Learning · Computer Science 2024-02-07 Zhihao Wang , Yiqun Xie , Zhili Li , Xiaowei Jia , Zhe Jiang , Aolin Jia , Shuo Xu

In materials science and manufacturing, vast amounts of heterogeneous data (e.g., measurement and simulation logs, process data, publications) serve as the bedrock of valuable knowledge for various engineering applications. However,…

Scientific posters are one of the most common forms of scholarly communication and contain early-stage insights with potential to accelerate scientific discovery. We investigated where posters are shared, to what extent their sharing aligns…

Digital Libraries · Computer Science 2026-04-24 Aydan Gasimova , Paapa Mensah-Kane , Gerard F. Blake , Sanjay Soundarajan , James ONeill , Bhavesh Patel

Fairness in data-driven decision-making studies scenarios where individuals from certain population segments may be unfairly treated when being considered for loan or job applications, access to public resources, or other types of services.…

Databases · Computer Science 2022-10-19 Sina Shaham , Gabriel Ghinita , Cyrus Shahabi

In the context of Open Science, provenance has become a decisive piece of information to provide along with astronomical data. Provenance is explicitly cited in the FAIR principles, that aims to make research data Findable, Accessible,…

Instrumentation and Methods for Astrophysics · Physics 2022-04-26 Mathieu Servillat

Coordinated collaboration is essential to realize the added value of and infrastructure requirements for global image data sharing in the life sciences. In this White Paper, we take a first step at presenting some of the most common use…

By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal organic frameworks (MOFs). At present, we have libraries of over ten thousand synthesized materials and millions of in-silico predicted…

Materials Science · Physics 2020-06-12 Kevin Maik Jablonka , Daniele Ongari , Seyed Mohamad Moosavi , Berend Smit

Data is a precious resource in today's society, and is generated at an unprecedented and constantly growing pace. The need to store, analyze, and make data promptly available to a multitude of users introduces formidable challenges in…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-06-08 Alessandro Margara , Gianpaolo Cugola , Nicolò Felicioni , Stefano Cilloni

In this paper, we introduce a scientific format for text-based data files, which facilitates storing and communicating tabular data sets. The so-called Full-Metadata Format builds on the widely used INI-standard and is based on four…

Search engines these days can serve datasets as search results. Datasets get picked up by search technologies based on structured descriptions on their official web pages, informed by metadata ontologies such as the Dataset content type of…

Digital Libraries · Computer Science 2024-04-15 Raia Abu Ahmad , Jennifer D'Souza , Matthäus Zloch , Wolfgang Otto , Georg Rehm , Allard Oelen , Stefan Dietze , Sören Auer

Models play a critical role in managing the vast amounts of data and increasing complexity found in the IoT, IIoT, and IoP domains. The Digital Shadow Reference Model, which serves as a foundational metadata schema for linking data and…

Databases · Computer Science 2025-04-23 Johannes Theissen-Lipp

Interdisciplinary collaboration in battery science is required for rapid evaluation of better compositions and materials. However, diverging domain vocabulary and non-compatible experimental results slow down cooperation. We critically…

Artificial intelligence (AI) is reshaping education, scientific training, and materials discovery. In materials science, AI models increasingly support property prediction, experiment prioritization, and hypothesis generation; however, the…

Physics Education · Physics 2026-05-12 Dongming Mei , Katherine Moore , Ben Sayler

Deriving reliable conclusions and insights from environmental observational data urgently requires the enrichment with consistent and comprehensive metadata, including time-resolved context such as changing deployments, configurations, and…