Publication

Universal bond correlation function for two-dimensional polymer rings

Publications associées (34)

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

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

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

A general and efficient framework for atomistic machine learning

Félix Benedito Clément Musil

Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...

EPFL2021

Examining the Effects of Privacy-Aware Blended Learning Scenarios in Executive Training for Policymakers and Government Officials

Denis Gillet, Isabelle Barbara Marie-Hélène Cardia, Juan Carlos Farah, Maria Gaci

Enabling blended learning scenarios that foster participation and interaction is an important consideration in the design of executive training programs. To investigate this design process, our study focuses on two aspects that are present in such scenario ...

Springer2020

Fourier interpolation on the real line

Maryna Viazovska

In this paper we construct an explicit interpolation formula for Schwartz functions on the real line. The formula expresses the value of a function at any given point in terms of the values of the function and its Fourier transform on the set {0,+/- 1,+/- ...

2019

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Jógvan Magnus Olsen, Pablo Jonas Baudin

The cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction singles with perturbative doubles, CIS ...

AMER INST PHYSICS2019

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Sara Bonella, Basile Curchod, Mohammadhassan Valadan

We present a detailed study of the excited state properties of 5-benzyluracil (5BU) in the gas phase and in implicit solvent using different electronic structure approaches ranging from time-dependent density functional theory in the linear response regime ...

2017

Multiresolution Subdivision Snakes

Michaël Unser, Daniel Andreas Schmitter, Virginie Sophie Uhlmann, Anaïs Laure Marie-Thérèse Badoual

We present a new family of snakes that satisfy the property of multiresolution by exploiting subdivision schemes. We show in a generic way how to construct such snakes based on an admissible subdivision mask. We derive the necessary energy formulations and ...

2017

Spatial Coupling as a Proof Technique and Three Applications

Rüdiger Urbanke, Nicolas Macris, Andrei Giurgiu

The aim of this paper is to show that spatial coupling can be viewed not only as a means to build better graphical models, but also as a tool to better understand uncoupled models. The starting point is the observation that some asymptotic properties of gr ...

Ieee-Inst Electrical Electronics Engineers Inc2016

INTERNODES: an accurate interpolation-based method for coupling the Galerkin solutions of PDEs on subdomains featuring non-conforming interfaces

Alfio Quarteroni, Simone Deparis, Davide Forti

We are interested in the approximation of partial differential equations on domains decomposed into two (or several) subdomains featuring non-conforming interfaces. The non-conformity may be due to different meshes and/or different polynomial degrees used ...

Elsevier2016

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