Publications associées à Vase-Kite Equilibrium of Resorcin[4]arene Cavitands Investigated Using Molecular Dynamics Simulations with Ball-and-Stick Local Elevation Umbrella Sampling

Publications associées (29)

Thermal transport of glasses via machine learning driven simulations

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

DiffAirfoil: An Efficient Novel Airfoil Sampler Based on Latent Space Diffusion Model for Aerodynamic Shape Optimization

Edouard Robert Albert Patrick Dufour, Colin Pelletier, Pascal Fua, Zhen Wei

Surrogate-based optimization is widely used for aerodynamic shape optimization, and its effectiveness depends on representative sampling of the design space. However, traditional sampling methods are hard-pressed to effectively sample high-dimensional desi ...

2024

Identification of typical district configurations: A two-step global sensitivity analysis framework

François Maréchal, Jonas Schnidrig, Cédric Terrier, Arthur Antoine Chuat

The recent geopolitical conflicts in Europe have underscored the vulnerability of the current energy system to the volatility of energy carrier prices. In the prospect of defining robust energy systems ensuring sustainable energy supply in the future, the ...

Pergamon-Elsevier Science Ltd2024

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Gibbs sampling the posterior of neural networks

Lenka Zdeborová, Emanuele Troiani, Giovanni Piccioli

In this paper, we study sampling from a posterior derived from a neural network. We propose a new probabilistic model consisting of adding noise at every pre- and post-activation in the network, arguing that the resulting posterior can be sampled using an ...

Iop Publishing Ltd2024

Influence of Si3N4 fillers and pyrolysis profile on the microstructure of additively manufactured silicon carbonitride ceramics derived from polyvinylsilazane

Alper Balkan

In this work, various methods were used to improve the printability of a photocurable polyvinylsilazane resin filled with silicon nitride particles for digital light processing. The developed resin was used as a preceramic polymer for polymer-to-ceramic co ...

Taylor & Francis Ltd2024

Local vs. cooperative: Unraveling glass transition mechanisms with SEER

Matthieu Wyart, Wencheng Ji

Which phenomenon slows down the dynamics in supercooled liquids and turns them into glasses is a long-standing question of condensed matter. Most popular theories posit that as the temperature decreases, many events must occur in a coordinated fashion on a ...

National Academy of Sciences2024

Graph generative deep learning models with an application to circuit topologies

Igor Krawczuk

Modern integrated circuits are tiny yet incredibly complex technological artifacts, composed of millions and billions of individual structures working in unison. Managing their complexity and facilitating their design drove part of the co-evolution of mode ...

EPFL2024

Performing and Detecting Backdoor Attacks on Face Recognition Algorithms

Alexander Carl Unnervik

The field of biometrics, and especially face recognition, has seen a wide-spread adoption the last few years, from access control on personal devices such as phones and laptops, to automated border controls such as in airports. The stakes are increasingly ...

EPFL2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

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

An immersive virtual reality tool for assessing left and right unilateral spatial neglect

Olaf Blanke, Andrea Serino, Roberta Ronchi

The reported rate of the occurrence of unilateral spatial neglect (USN) is highly variable likely due to the lack of validity and low sensitivity of classical tools used to assess it. Virtual reality (VR) assessments try to overcome these limitations by pr ...

Wiley2024

A state-of-the-art, systematic review of indoor environmental quality studies in work-from-home settings

Giorgia Chinazzo, Sarah Wael Ahmed Crosby

The COVID-19 pandemic has led to a significant increase in working from home worldwide, making the workfrom-home (WFH) setting a crucial context for studying the influence of indoor environmental quality (IEQ) on workers' well-being and productivity. A nar ...

Pergamon-Elsevier Science Ltd2024

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Paolo Pegolo

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Amer Chemical Soc2024

Modelling of metal alloys in realistic conditions with machine learning

Nataliya Lopanitsyna

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

EPFL2023

Comparison of two methods for bioaerosol sampling and characterization in a low-biomass chamber environment

Dusan Licina, Shen Yang, Marouane Merizak

Bioaerosols are emitted from various sources into the indoor environment and can positively and negatively impact human health. Humans are the major source of bioaerosol emissions indoors, specifically for bacteria. However, efficient sampling to guarantee ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Traversing Time Dependent Light Fields for Daylight Glare Evaluation

Stephen William Wasilewski

To understand how daylight gives shape and life to architectural spaces, whether existing or imagined, requires quantifying its dynamism and energy. Maintaining these details presents a challenge to simulation and analysis methods that flatten data into di ...

EPFL2023

Center-aware Adversarial Augmentation for Single Domain Generalization

Mathieu Salzmann

Domain generalization (DG) aims to learn a model from multiple training (i.e., source) domains that can generalize well to the unseen test (i.e., target) data coming from a different distribution. Single domain generalization (SingleDG) has recently emerge ...

IEEE COMPUTER SOC2023

Identification of typical district configurations: A two-step global sensitivity analysis framework

François Maréchal, Jonas Schnidrig, Cédric Terrier

The recent geopolitical conflicts in Europe highlighted the sensibility of the current energy system to the volatility of energy carrier prices. In the prospect of defining robust energy system configurations to ensure energy supply stability, it is necess ...

2023

Epigenome-wide DNA methylation in externalizing behaviours: A review and combined analysis

Maria del Carmen Sandi Perez

DNA methylation (DNAm) is one of the most frequently studied epigenetic mechanisms facilitating the interplay of genomic and environmental factors, which can contribute to externalizing behaviours and related psychiatric disorders. Previous epigenome-wide ...

PERGAMON-ELSEVIER SCIENCE LTD2023

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