Publications associées à CLoNe: automated clustering based on local density neighborhoods for application to biomolecular structural ensembles

Publications associées (11)

Optimal optomechanical cavity setups with highly reflecting membranes

Highly reflecting mechanically compliant membranes based on photonic-crystal patterns have recently gained increasing attention within cavity optomechanics due to their prospects of reaching high coupling rates in membrane-in-the-middle experiments. Here, ...

2024

Predicting protein interactions using geometric deep learning on protein surfaces

Freyr Sverrisson

In the domain of computational structural biology, predicting protein interactions based on molecular structure remains a pivotal challenge. This thesis delves into this challenge through a series of interconnected studies. The first chapter introduces th ...

EPFL2024

Expanding density-correlation machine learning representations for anisotropic coarse-grained particles

Jigyasa Nigam, Kevin Kazuki Huguenin-Dumittan

Physics-based, atom-centered machine learning (ML) representations have been instrumental to the effective integration of ML within the atomistic simulation community. Many of these representations build off the idea of atoms as having spherical, or isotro ...

2024

Recent Advances in First-Principles Based Molecular Dynamics

Ursula Röthlisberger, Justin Villard, François Louis Mouvet, Viacheslav Bolnykh

First-principles molecular dynamics (FPMD) and its quantum mechanical-molecular mechanical (QM/MM) extensions are powerful tools to follow the real-time dynamics of a broad variety of systems in their ground as well as electronically excited states. The co ...

American Chemical Society2022

Zn-dominated interphase inhibits the anodic parasitic reactions for Al-air batteries using Zn2+@Agar hydrogel membrane

Liping Zhong

Flexible Al-air batteries are seen as the next generation of power devices for portable electronics due to the high capacity, low cost and environmental friendliness. However, the anodic parasitic reactions hinder their commercialization. Here, we develop ...

ELSEVIER2022

Distributionally Robust Joint Chance-Constrained Dispatch for Integrated Transmission-Distribution Systems via Distributed Optimization

Colin Neil Jones, Yuning Jiang

This paper focuses on the distributionally robust dispatch for integrated transmission-distribution (ITD) systems via distributed optimization. Existing distributed algorithms usually require synchronization of all subproblems, which could be hard to scale ...

2022

Logical Team Q-learning: An approach towards factored policies in cooperative MARL

Ali H. Sayed, Lucas Cesar Eduardo Cassano

We address the challenge of learning factored policies in cooperative MARL scenarios. In particular, we consider the situation in which a team of agents collaborates to optimize a common cost. The goal is to obtain factored policies that determine the indi ...

MICROTOME PUBLISHING2021

Network Classifiers Based On Social Learning

Ali H. Sayed, Stefan Vlaski, Virginia Bordignon

This work proposes a new way of combining independently trained classifiers over space and time. Combination over space means that the outputs of spatially distributed classifiers are aggregated. Combination over time means that the classifiers respond to ...

IEEE2021

Cytotoxicity, Accumulation and Translocation of Silver and Silver Sulfide Nanoparticles in contact with Rainbow Trout Intestinal Cells

Kristin Schirmer

Silver nanoparticles (Ag NPs) are widely used in consumer products especially because of their antimicrobial properties. However, this wide usage of Ag NPs is accompanied by their release into the environment where they will be rapidly transformed to other ...

ELSEVIER2021

Generalization of Quasi-Newton Methods: Application to Robust Symmetric Multisecant Updates

Nicolas Boumal

Quasi-Newton (qN) techniques approximate the Newton step by estimating the Hessian using the so-called secant equations. Some of these methods compute the Hessian using several secant equations but produce non-symmetric updates. Other quasi-Newton schemes, ...

MICROTOME PUBLISHING2021

Check Out This Place: Inferring Ambiance from Airbnb Photos

Daniel Gatica-Perez, Laurent Son Nguyen

Airbnb is changing the landscape of the hospitality industry. For guests, the process of selecting a place to stay is a type of zero-acquaintance situation, and to this day little is known about the inferences that guests make about Airbnb listings. Enviro ...

2018