Publications associées à Roadmap on Machine learning in electronic structure

Publications associées (30)

Efficient and insightful descriptors for representing molecular and material space

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Benign termination of runaway electron beams on ASDEX Upgrade and TCV

Stefano Coda, Basil Duval, Joan Decker, Umar Sheikh, Claudia Colandrea, Luke Simons, Jean Arthur Cazabonne

This paper discusses the development of a benign termination scenario for runaway electron (RE) beams on ASDEX Upgrade and TCV. A systematic study revealed that a low electron density (n e) companion plasma was required to achieve a large MHD instability, ...

Iop Publishing Ltd2024

The time-domain Cartesian multipole expansion of electromagnetic fields

Emanuela Radici, Farhad Rachidi-Haeri, Marcos Rubinstein, Nicolas Mora Parra, Elias Per Joachim Le Boudec

Time-domain solutions of Maxwell’s equations in homogeneous and isotropic media are paramount to studying transient or broadband phenomena. However, analytical solutions are generally unavailable for practical applications, while numerical solutions are co ...

Nature Publishing Group2024

A Spectral Ansatz for The Long-Time Homogenization of The Wave Equation

Matthias Benjamin Ruf

Consider the wave equation with heterogeneous coefficients in the homogenization regime. At large times, the wave interacts in a nontrivial way with the heterogeneities, giving rise to effective dispersive effects. The main achievement of the present wor ...

Ecole Polytechnique2024

Modeling friction and wear using an adaptive discrete-continuum coupling

Manon Eugénie Voisin--Leprince

When two objects slide against each other, wear and friction occur at their interface. The accumulation of wear forms what is commonly referred to as a ``third-body''. Understanding third-body evolution has significant applications in industry, where contr ...

EPFL2024

Direct observations of X-rays produced by upward positive lightning

Farhad Rachidi-Haeri, Marcos Rubinstein, Antonio Sunjerga, Thomas Chaumont

X-rays have been observed in natural downward cloud-to-ground lightning for over 20 years and in rocket-triggered lightning for slightly less. In both cases, this energetic radiation has been detected during the stepped and dart leader phases of downward n ...

Nature Publishing Group2024

Voices from the Frontline: Revealing the AI Practitioners' viewpoint on the European AI Act

Kathrin Grosse

Artificial intelligence (AI) is increasingly used in an ever larger number of industries. Alongside this development, however, abundant works argue that AI-driven systems are lacking in terms of safety, ethics and transparency. As a direct consequence, the ...

2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Teaching Not To

Charlotte Malterre-Barthes

Two design studios were successively taught in two schools of architecture: one at the Harvard Graduate School of Design (GSD) and the other at the Swiss Federal Institute of Technology in Lausanne (EPFL) in Lausanne, Switzerland, based on "A Global Morato ...

Taylor & Francis Inc2024

Re-design of EU DEMO with a low aspect ratio

Xabier Sarasola Martin

The design point that had been chosen for EU DEMO in 2016 is reviewed here and a modification is proposed with a lower aspect ratio. Previously the same aspect ratio, A, was chosen for EU DEMO as in major tokamak experiments including ITER (A = 3.1), and, ...

Elsevier2024

Rising from rubble - Leveraging existing construction tools for upcycling concrete waste into slender walls

Katrin Beyer, Corentin Jean Dominique Fivet, Stefana Parascho, Maxence Grangeot, Qianqing Wang

In this paper, we present a new method for upcycling concrete rubble waste into slender walls through the lightweight digital augmentation of mainstream construction machines. By using such method, the environmental impact of concrete construction and demo ...

Springer2024

Computational Homogenization for Inverse Design of Surface-based Inflatables

Mark Pauly, Florin Isvoranu, Francis Julian Panetta, Yingying Ren, Seiichi Eduardo Suzuki Erazo, Uday Kusupati

Surface-based inflatables are composed of two thin layers of nearly inextensible sheet material joined together along carefully selected fusing curves. During inflation, pressure forces separate the two sheets to maximize the enclosed volume. The fusing c ...

Association for Computing Machinery (ACM)2024

Gyrokinetic simulations of turbulence in magnetic fusion plasmas using a delta-f PIC scheme with evolving background

Moahan Murugappan

Using the GKEngine code which simulates an electrostatic plasma with adiabatic electron response under a sheared-slab geometry, an attempt at developing a hybrid approach between the delta-f and full-f schemes to describe plasma profiles exhibiting high fl ...

EPFL2024

Customized modular multi-material mouthguard and method of making the same

Dominique Pioletti, Naser Nasrollahzadeh Mamaghani, Martin Broome

There is described a mouthguard comprising an externally exposed impact protective region defined by a first material property and configured to cover a front tooth, an internally exposed occlusional cushioning region defined by a second material property ...

2024

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli, Paolo Pegolo

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...

Frontiers Media Sa2024

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Giulia Tagliabue, Alan Richard Bowman, Fateme Kiani Shahvandi, Theodoros Tsoulos

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Zenodo2024

Soft Robotics: A Route to Equality, Diversity, and Inclusivity in Robotics

Josephine Anna Eleanor Hughes

Robotics is entering our daily lives. The discipline is increasingly crucial in fields such as agriculture, medicine, and rescue operations, impacting our food, health, and planet. At the same time, it is becoming evident that robotic research must embrace ...

Mary Ann Liebert, Inc2024

Cyclic Peptides for Drug Development

Christian Heinis, Alexander Lund Nielsen, Xinjian Ji

Cyclic peptides are fascinating molecules abundantly found in nature and exploited as molecular format for drug development as well as other applications, ranging from research tools to food additives. Advances in peptide technologies made over many years ...

Wiley-VCH Verlag GmbH2024