Publication

Unified theory of atom-centered representations and message-passing machine-learning schemes

Publications associées (32)

Novel theory and potential applications of central diastolic pressure decay time constant

Nikolaos Stergiopoulos, Georgios Rovas, Sokratis Anagnostopoulos, Vasiliki Bikia, Patrick Segers

Central aortic diastolic pressure decay time constant ( ) is according to the two-element Windkessel model equal to the product of total peripheral resistance (R) times total arterial compliance (C ). As such, it is related to arterial stiffness, which has ...

2024

Towards a multiscale point cloud structural similarity metric

Touradj Ebrahimi, Davi Nachtigall Lazzarotto

Point clouds are effective data structures for the rep- resentation of three-dimensional media and hence adopted in a wide range of practical applications. In many cases, the portrayed data is expected to be visualized by humans. After acquisition, point c ...

IEEE2023

Atomic scale volume and grain boundary diffusion elucidated by in situ STEM

Johann Michler, Xavier Maeder, Amit Sharma, Laszlo Pethö

Diffusion is one of the most important phenomena studied in science ranging from physics to biology and, in abstract form, even in social sciences. In the field of materials science, diffusion in crystalline solids is of particular interest as it plays a p ...

Nature Portfolio2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Many-body physics with strongly interacting fermions coupled to light

Victor Youri Helson

This thesis reports on the realization of the first experiments conducted with superfluid, strongly interacting Fermi gases of 6Li coupled to the light field of an optical cavity. In the scope of existing ultracold atomic platforms, this is the first time ...

EPFL2023

Correlation properties of a one-dimensional repulsive Bose gas at finite temperature

Riccardo Rota

We present a comprehensive study shedding light on how thermal fluctuations affect correlations in a Bose gas with contact repulsive interactions in one spatial dimension. The pair correlation function, the static structure factor, and the one-body density ...

IOP Publishing Ltd2023

A data-driven interpretation of the stability of organic molecular crystals

Michele Ceriotti, Edgar Albert Engel, Maria Pakhnova

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...

ROYAL SOC CHEMISTRY2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Dynamical Low-Rank Approximation for Stochastic Differential Equations

Fabio Nobile, Yoshihito Kazashi, Fabio Zoccolan

In this paper, we set the mathematical foundations of the Dynamical Low-Rank Approximation (DLRA) method for stochastic differential equations (SDEs). DLRA aims at approximating the solution as a linear combination of a small number of basis vectors with r ...

American Mathematical Society (AMS)2024

Unified theory of atom-centered representations and message-passing machine-learning schemes

Novel theory and potential applications of central diastolic pressure decay time constant

Towards a multiscale point cloud structural similarity metric

Atomic scale volume and grain boundary diffusion elucidated by in situ STEM

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Many-body physics with strongly interacting fermions coupled to light

Correlation properties of a one-dimensional repulsive Bose gas at finite temperature

A data-driven interpretation of the stability of organic molecular crystals

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Dynamical Low-Rank Approximation for Stochastic Differential Equations

Graph Chatbot

Novel theory and potential applications of central diastolic pressure decay time constant

Towards a multiscale point cloud structural similarity metric

Atomic scale volume and grain boundary diffusion elucidated by in situ STEM

A New Analytical Approximation of the Fluid Antenna System Channel

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Many-body physics with strongly interacting fermions coupled to light

Correlation properties of a one-dimensional repulsive Bose gas at finite temperature

A data-driven interpretation of the stability of organic molecular crystals

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Dynamical Low-Rank Approximation for Stochastic Differential Equations

A New Analytical Approximation of the Fluid Antenna System Channel