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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

Reproducibility is a cornerstone of science. FAIR (findable, accessible, interoperable, and reusable) data is often a vital step towards testing the reproducibility of results. The implementation of FAIR principles in the astrophysical…

Instrumentation and Methods for Astrophysics · Physics 2026-02-10 Susanne Pfalzner , Stephan Hachinger , Jolanta Zjupa , Salvatore Cielo , Frank W. Wagner , Marcus Brüggen , Annika Hagemeier

We present CosmoHub (https://cosmohub.pic.es), a web application based on Hadoop to perform interactive exploration and distribution of massive cosmological datasets. Recent Cosmology seeks to unveil the nature of both dark matter and dark…

The increasing complexity and volume of data generated by high-throughput computational materials science require robust tools to ensure their accessibility, reproducibility, and reuse. In particular, integrating the FAIR Guiding Principles…

Materials Science · Physics 2025-10-28 Lucrezia Berghenti , Elisa Damiani , Margherita Marsili , Maria Clelia Righi

In this paper we introduce "Federated Learning Utilities and Tools for Experimentation" (FLUTE), a high-performance open-source platform for federated learning research and offline simulations. The goal of FLUTE is to enable rapid…

While the Machine Learning (ML) landscape is evolving rapidly, there has been a relative lag in the development of the "learning systems" needed to enable broad adoption. Furthermore, few such systems are designed to support the specialized…

Federated learning (FL) enables building robust and generalizable AI models by leveraging diverse datasets from multiple collaborators without centralizing the data. We created NVIDIA FLARE as an open-source software development kit (SDK)…

The Galactica simulation database is a platform designed to assist computational astrophysicists with their open science approach based on FAIR (Findable, Accessible, Interoperable, Reusable) principles. It offers the means to publish their…

Instrumentation and Methods for Astrophysics · Physics 2024-11-14 Damien Chapon , Patrick Hennebelle

Native database (1) provides a near-data machine learning framework to facilitate generating real-time business insight, and predefined change thresholds will trigger online training and deployment of new models, and (2) offers a…

Databases · Computer Science 2023-02-21 Guoxin Kang , Lei Wang , Simin Chen , Jianfeng Zhan

We present the Novel-Materials-Discovery (NOMAD) Artificial-Intelligence (AI) Toolkit, a web-browser-based infrastructure for the interactive AI-based analysis of materials-science findable, accessible, interoperable, and reusable (FAIR)…

Materials Science · Physics 2022-11-10 Luigi Sbailò , Ádám Fekete , Luca M. Ghiringhelli , Matthias Scheffler

As we know that Cloud Computing is a new paradigm in IT. It has many advantages and disadvantages. But in future it will spread in the whole world. Many researches are going on for securing the cloud services. Simulation is the act of…

Distributed, Parallel, and Cluster Computing · Computer Science 2014-03-14 Ranjan Kumar , G. Sahoo

In an era marked by robust technological growth and swift information renewal, furnishing researchers and the populace with top-tier, avant-garde academic insights spanning various domains has become an urgent necessity. The KDD Cup 2024…

Information Retrieval · Computer Science 2024-10-15 Wei Dai , Peng Fu , Chunjing Gan

The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…

We propose EventHub, a novel framework for training deep-event stereo networks without ground truth annotations from costly active sensors, relying instead on standard color images. From these images, we derive either proxy annotations and…

Computer Vision and Pattern Recognition · Computer Science 2026-04-03 Luca Bartolomei , Fabio Tosi , Matteo Poggi , Stefano Mattoccia , Guillermo Gallego

Cloud computing aims to power the next generation data centers and enables application service providers to lease data center capabilities for deploying applications depending on user QoS (Quality of Service) requirements. Cloud…

Distributed, Parallel, and Cluster Computing · Computer Science 2009-07-29 Rajkumar Buyya , Rajiv Ranjan , Rodrigo N. Calheiros

The Workflows Community Summit gathered 111 participants from 18 countries to discuss emerging trends and challenges in scientific workflows, focusing on six key areas: time-sensitive workflows, AI-HPC convergence, multi-facility workflows,…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-10-22 Rafael Ferreira da Silva , Deborah Bard , Kyle Chard , Shaun de Witt , Ian T. Foster , Tom Gibbs , Carole Goble , William Godoy , Johan Gustafsson , Utz-Uwe Haus , Stephen Hudson , Shantenu Jha , Laila Los , Drew Paine , Frédéric Suter , Logan Ward , Sean Wilkinson , Marcos Amaris , Yadu Babuji , Jonathan Bader , Riccardo Balin , Daniel Balouek , Sarah Beecroft , Khalid Belhajjame , Rajat Bhattarai , Wes Brewer , Paul Brunk , Silvina Caino-Lores , Henri Casanova , Daniela Cassol , Jared Coleman , Taina Coleman , Iacopo Colonnelli , Anderson Andrei Da Silva , Daniel de Oliveira , Pascal Elahi , Nour Elfaramawy , Wael Elwasif , Brian Etz , Thomas Fahringer , Wesley Ferreira , Rosa Filgueira , Jacob Fosso Tande , Luiz Gadelha , Andy Gallo , Daniel Garijo , Yiannis Georgiou , Philipp Gritsch , Patricia Grubel , Amal Gueroudji , Quentin Guilloteau , Carlo Hamalainen , Rolando Hong Enriquez , Lauren Huet , Kevin Hunter Kesling , Paula Iborra , Shiva Jahangiri , Jan Janssen , Joe Jordan , Sehrish Kanwal , Liliane Kunstmann , Fabian Lehmann , Ulf Leser , Chen Li , Peini Liu , Jakob Luettgau , Richard Lupat , Jose M. Fernandez , Ketan Maheshwari , Tanu Malik , Jack Marquez , Motohiko Matsuda , Doriana Medic , Somayeh Mohammadi , Alberto Mulone , John-Luke Navarro , Kin Wai Ng , Klaus Noelp , Bruno P. Kinoshita , Ryan Prout , Michael R. Crusoe , Sashko Ristov , Stefan Robila , Daniel Rosendo , Billy Rowell , Jedrzej Rybicki , Hector Sanchez , Nishant Saurabh , Sumit Kumar Saurav , Tom Scogland , Dinindu Senanayake , Woong Shin , Raul Sirvent , Tyler Skluzacek , Barry Sly-Delgado , Stian Soiland-Reyes , Abel Souza , Renan Souza , Domenico Talia , Nathan Tallent , Lauritz Thamsen , Mikhail Titov , Benjamin Tovar , Karan Vahi , Eric Vardar-Irrgang , Edite Vartina , Yuandou Wang , Merridee Wouters , Qi Yu , Ziad Al Bkhetan , Mahnoor Zulfiqar

An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers a highly interactive visualization and…

Software Engineering · Computer Science 2017-07-17 Marcus D. Hanwell , Wibe A. de Jong , Christopher J. Harris

Scientific data management is at a critical juncture, driven by exponential data growth, increasing cross-domain dependencies, and a severe reproducibility crisis in modern research. Traditional centralized data management approaches are…

Databases · Computer Science 2025-04-30 Sebastian Beyvers , Jannis Hochmuth , Lukas Brehm , Maria Hansen , Alexander Goesmann , Frank Förster

Cloud Data centers aim to provide reliable, sustainable and scalable services for all kinds of applications. Resource scheduling is one of keys to cloud services. To model and evaluate different scheduling policies and algorithms, we…

Distributed, Parallel, and Cluster Computing · Computer Science 2015-01-26 Minxian Xu , Wenhong Tian , Xinyang Wang , Qin Xiong

Human health is increasingly threatened by exposure to hazardous substances, particularly persistent and toxic chemicals. The link between these substances, often encountered in complex mixtures, and various diseases are demonstrated in…

Information Retrieval · Computer Science 2025-02-17 Marcos Da Silveira , Louis Deladiennee , Kheira Acem , Oona Freudenthal