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

Snowfall deposition in mountainous terrain: a statistical downscaling scheme from high-resolution model data on simulated topographies

One of the primary causes of non-uniform snowfall deposition on the ground in mountainous regions is the preferential deposition of snow, which results from the interaction of near-surface winds with topography and snow particles. However, producing high-r ...

Frontiers Media Sa2024

Analytical Engines With Context-Rich Processing: Towards Efficient Next-Generation Analytics

Anastasia Ailamaki, Viktor Sanca

As modern data pipelines continue to collect, produce, and store a variety of data formats, extracting and combining value from traditional and context-rich sources such as strings, text, video, audio, and logs becomes a manual process where such formats a ...

2023

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

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

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

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Graph integration of structured, semistructured and unstructured data for data journalism

Angelos Christos Anadiotis, Jingmao You

Digital data is a gold mine for modern journalism. However, datasets which interest journalists are extremely heterogeneous, ranging from highly structured (relational databases), semi-structured (JSON, XML, HTML), graphs (e.g., RDF), and text. Journalists ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Adaptive table placement in NUMA architectures

Anastasia Ailamaki, Iraklis Psaroudakis

Techniques and solutions are provided for performing adaptive database table placement in a non-uniform memory access (NUMA) architecture. The adaptive table placement can occur in response to changing workloads on the NUMA nodes. For example, if a particu ...

2022

Characterization and prediction of peptide structures on inorganic surfaces

Dmitrii Maksimov

Interfaces between peptides and metallic surfaces are the subject of great interest for possible use in technological and medicinal applications, mainly since organic systems present an extensive range of functionalities, are abundant, cheap, and exhibit l ...

EPFL2022

Data and Workflow to: Three-dimensional buoyant hydraulic fracture growth: constant release from a point source (Möri and Lecampion, (2022))

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 fracture growth: constant release from a point source" by Möri and Lecampion, (2022 ...

2022

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 ...

2022

Representation Learning for Multi-relational Data

Eda Bayram

Recent years have witnessed a rise in real-world data captured with rich structural information that can be better depicted by multi-relational or heterogeneous graphs. However, research on relational representation learning has so far mostly focused on th ...

EPFL2021

Micro-architectural Analysis of Database Workloads

Utku Sirin

Database workloads have significantly evolved in the past twenty years. Traditional database systems that are mainly used to serve Online Transactional Processing (OLTP) workloads evolved into specialized database systems that are optimized for particular ...

EPFL2021

The Genesis of Molecular Volcano Plots

Anne-Clémence Corminboeuf, Matthew Wodrich, Michael Markus Busch, Boodsarin Sawatlon

For the past two decades, linear free energy scaling relationships and volcano plots have seen frequent use as computational tools that aid in understanding and predicting the catalytic behavior of heterogeneous and electrocatalysts. Based on Sabatier's pr ...

2021

The organisation of science: topics, incentives and funding

Omar Ballester Gonzalez

Ever since the links between the development of new technologies and economic growth became evident, researchers have attempted to study how the creation of knowledge fosters progress. If pushing the frontier of knowledge has an impact on progress and well ...

EPFL2020

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

Sebastiaan Philippe Huber, Nicolas Frank Mounet, Nicola Marzari, Fernando Gargiulo, Andrea Cepellotti, Giovanni Pizzi, Leonid Kahle, Aliaksandr Yakutovich, Andrius Merkys, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Boris Kozinsky, Christoph Leopold Talirz, Elsa Passaro, Conrad Johnston, Casper Welzel Andersen, Carl Simon Adorf, Francisco Fernando Ramirez

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and d ...

2020

Mechanics and co-evolution of allosteric materials and proteins

Riccardo Ravasio

The regulation of several processes inside and outside the cell depends on the action of a particular class of enzymes, called allosteric. In allosteric macromolecules, binding a ligand at one site affects the binding activity at a distal functional site, ...

EPFL2020

A hybrid framework for industrial data storage and exploitation

Dimitrios Kyritsis, Foivos Psarommatis Giannakopoulos, Ioannis Tourkogiorgis

In this paper a hybrid framework is illustrated, with a software and hardware integration strategy, for an industrial platform that exploits features from a Relational Database (RDB) and Triplestore using the blackboard architectural pattern, ensuring effi ...

Elsevier2019

An open platform for Aerosol InfraRed Spectroscopy analysis - AIRSpec

Satoshi Takahama, Rudolf Höhn, Matteo Reggente

AIRSpec is a platform consisting of several chemometric packages developed for analysis of Fourier transform infrared (FTIR) spectra of atmospheric aerosols. The packages are accessible through a browser-based interface, which also generates the necessary ...

2019

Consolidation of database check constraints

Nikola Obrenovic

Independent modeling of various modules of an information system (IS), and consequently database subschemas, may result in formal or semantic conflicts between the modules being modeled. Such conflicts may cause collisions between the integrated database s ...

2019

Timely and cost-efficient data exploration through adaptive tuning

Matthaios Alexandros Olma

Modern applications accumulate data at an exponentially increasing rate and traditional database systems struggle to keep up. Decision support systems used in industry, rely heavily on data analysis, and require real-time responses irrespective of data siz ...

EPFL2019