Concept

Workflow management system

Publications associées (32)

Orchestrating chromosome conformation capture analysis with Bioconductor

Genome-wide chromatin conformation capture assays provide formidable insights into the spatial organization of genomes. However, due to the complexity of the data structure, their integration in multi-omics workflows remains challenging. We present data st ...

2024

Building a Knowledge Graph of Chinese Kung Fu Masters From Heterogeneous Bilingual Data

Lin Yuan, Yumeng Hou

Various endeavours into semantic web technologies and ontology engineering have been made within the organisation of cultural data, facilitating public access to digital assets. Although models for conceptualising objects have reached a certain level of ma ...

2023

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Berend Smit, Susana Garcia Lopez, Elias Moubarak, Seyedmohamad Moosavi

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

AMER CHEMICAL SOC2023

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

Nicola Marzari, Sokseiha Muy, Conrad Johnston

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

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Giovanni Pizzi, Antimo Marrazzo, Junfeng Qiao, Miki Bonacci, Andrea Ferretti

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

NATURE PORTFOLIO2023

Interactive design with optimum matchmaking of reused structural elements – a software implementation

Corentin Jean Dominique Fivet, Jonas Warmuth, Jan Friedrich Georg Brütting

Structural systems are a significant contributor to buildings’ embodied carbon and reusing structural elements in new load-bearing applications is one strategy to reduce this impact. However, integrating this approach into existing design workflows without ...

International Association for Shell and Spatial Structures (IASS)2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Ngoc Linh Nguyen, Giovanni Borghi, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Washington2023

Combining hypothesis- and data-driven neuroscience modeling in FAIR workflows

Daniel Keller

Modeling in neuroscience occurs at the intersection of different points of view and approaches. Typically, hypothesis-driven modeling brings a question into focus so that a model is constructed to investigate a specific hypothesis about how the system work ...

eLIFE SCIENCES PUBL LTD2022

A Collaborative Workflow to Automate the Design, Analysis, and Construction of Integrally-Attached Timber Plate Structures

Yves Weinand, Nicolas Henry Pierre Louis Rogeau, Aryan Rezaei Rad, Petras Vestartas, Pierre Latteur

This paper introduces a computational framework that fosters collaboration between architects, engineers, and contractors by bridging the gap between architectural design, structural analysis, and digital construction. The present research is oriented towa ...

CAADRIA2022

A conceptual simulation workflow to guide design decisions regarding the effects of daylight on occupants' alertness

Recent developments in the lighting research field have demonstrated the importance of a proper exposure to light to mediate several of our behavioral and physiological responses. However, we spend nowadays around 90% of our time indoors with an often quit ...

IOP PUBLISHING LTD2021

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