AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

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Publications associées (31)

EncodingActs: Modeling, Representing and Transmitting Embodied Knowledge in Traditional Martial Arts

Yumeng Hou

EncodingActs investigates how computational methods can facilitate the transmission of multifaceted knowledge within intangible cultural heritage (ICH). ICH, characterized by living, tacit, yet complex epistemic systems, is conventionally viewed as challen ...

EPFL2024

A diversity-driven discovery of potential nanoporous materials for energy-related applications

Sauradeep Majumdar

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

EPFL2024

The synergistic interplay of artificial intelligence and digital twin in environmentally planning sustainable smart cities: A comprehensive systematic review

Jeffrey Huang, Simon Elias Bibri

The dynamic landscape of sustainable smart cities is witnessing a signi ficant transformation due to the integration of emerging computational technologies and innovative models. These advancements are reshaping data -driven planning strategies, practices, ...

Elsevier2024

Iterative removal of sources to model the turbulent electromotive force

Jennifer Waltraud Schober, Abhijit Bhausaheb Bendre

We describe a novel method to compute the components of dynamo tensors from direct magnetohydrodynamic (MHD) simulations. Our method relies upon an extension and generalization of the standard H & ouml;gbom CLEAN algorithm widely used in radio astronomy to ...

Oxford Univ Press2024

Adaptive variational low-rank dynamics for open quantum systems

Vincenzo Savona, Luca Gravina

We introduce a model-independent method for the efficient simulation of low-entropy systems, whose dynamics can be accurately described with a limited number of states. Our method leverages the time-dependent variational principle to efficiently integrate ...

Amer Physical Soc2024

lifex-ep: a robust and efficient software for cardiac electrophysiology simulations

Alfio Quarteroni, Francesco Regazzoni, Marco Fedele, Stefano Pagani

Background: Simulating the cardiac function requires the numerical solution of multi-physics and multi-scale mathematical models. This underscores the need for streamlined, accurate, and high-performance computational tools. Despite the dedicated endeavors ...

BMC2023

Data and Workflow to: Three-dimensional buoyant hydraulic fractures: finite volume release (Möri and Lecampion, (2023))

Andreas Möri, Brice Tanguy Alphonse Lecampion

This upload contains the relevant scripts, notebooks, and datasets to reproduce the numerically obtained results of the Journal article "Three-dimensional buoyant hydraulic fractures: finite volume release" by Möri and Lecampion, (2023). ...

Zenodo2023

AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials

Nicola Marzari, Conrad Johnston, Sokseiha Muy

Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and characterizing thes ...

IOP Publishing Ltd2023

Online interoperable resources for building hippocampal neuron models via the Hippocampus Hub

Felix Schürmann, Armando Romani, Michele Migliore, Luca Leonardo Bologna

To build biophysically detailed models of brain cells, circuits, and regions, a data-driven approach is increasingly being adopted. This helps to obtain a simulated activity that reproduces the experimentally recorded neural dynamics as faithfully as possi ...

2023

PINION: physics-informed neural network for accelerating radiative transfer simulations for cosmic reionization

Michele Bianco, Jean-Paul Richard Kneib, Emma Elizabeth Tolley

With the advent of the Square Kilometre Array Observatory (SKAO), scientists will be able to directly observe the Epoch of Reionization by mapping the distribution of neutral hydrogen at different redshifts. While physically motivated results can be simula ...

OXFORD UNIV PRESS2023

Generalizing Bulk-Synchronous Parallel Processing for Data Science: From Data to Threads and Agent-Based Simulations

Zilu Tian

Agent-based simulations have been widely applied in many disciplines, by scientists and engineers alike. Scientists use agent-based simulations to tackle global problems, including alleviating poverty, reducing violence, and predicting the impact of pandem ...

EPFL2023

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