Publications associées à Building blocks for commodity augmented reality-based molecular visualization and modeling in web browsers

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on an atomically thin NaCl(100) film vapor deposited on Au(111). We obtain good agreement between theory a ...

Amer Chemical Soc2024

Customizing the human-avatar mapping based on EEG error related potentials during avatar-based interaction

Ronan Boulic, Ricardo Andres Chavarriaga Lozano, Bruno Herbelin, José del Rocio Millán Ruiz, Olaf Blanke, Fumiaki Iwane, Thibault Serge Mario Porssut

Objective. A key challenge of virtual reality (VR) applications is to maintain a reliable human-avatar mapping. Users may lose the sense of controlling (sense of agency), owning (sense of body ownership), or being located (sense of self-location) inside th ...

2024

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

TTool: A Supervised Artificial Intelligence-Assisted Visual Pose Detector for Tool Heads in Augmented Reality Woodworking

Yves Weinand, Julien Gamerro, Andrea Settimi, Florian Aymanns, Naravich Chutisilp

We present TimberTool (TTool v2.1.1), a software designed for woodworking tasks assisted by augmented reality (AR), emphasizing its essential function of the real-time localization of a tool head’s poses within camera frames. The localization process, a fu ...

2024

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024

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

Generalization and Personalization of Machine Learning for Multimodal Mobile Sensing in Everyday Life

Lakmal Buddika Meegahapola

A range of behavioral and contextual factors, including eating and drinking behavior, mood, social context, and other daily activities, can significantly impact an individual's quality of life and overall well-being. Therefore, inferring everyday life aspe ...

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

Exciton migration in two-dimensional materials

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nature Portfolio2024

Additively manufactured stretchable zipping electrostatic actuators

Giulio Grasso

The use of soft and stretchable materials allows the development of adaptive robotic systems and human-machine interfaces that are more natural and comfortable to interact with. One of the application fields that benefits the most from these compliant mate ...

EPFL2024

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Roya Moghaddasi Fereidani

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

Investigating neural resource allocation in the sensorimotor control of extra limbs

Giulia Dominijanni

The rise of robotic body augmentation brings forth new developments that will transform robotics, human-machine interaction, and wearable electronics. Extra robotic limbs, although building upon restorative technologies, bring their own set of challenges i ...

EPFL2024

High-Resolution Modeling Without Computation Slowdown for PETALE in CROCUS

Andreas Pautz, Vincent Pierre Lamirand, Thomas Jean-François Ligonnet, Axel Guy Marie Laureau

In a collaboration between Ecole Polytechnique Fédérale de Lausanne (EPFL) and CEA, in the fall of 2020, the experimental Programme d’Étude en Transmission de l’Acier Lourd et ses Eléments (PETALE) was successfully carried out in the CROCUS reactor of EPFL ...

2024

Revealing the Mechanism Underlying 3D-AFM Imaging of Suspended Structures by Experiments and Simulations

Marcos Penedo Garcia

The invention of 3D atomic force microscopy (3D-AFM) has enabled visualizing subnanoscale 3D hydration structures. Meanwhile, its applications to imaging flexible molecular chains have started to be experimentally explored. However, the validity and princi ...

Wiley-V C H Verlag Gmbh2024

Microsecond Time-Resolved Cryo-Electron Microscopy

Oliver Florian Harder

Recently, single-particle cryo-electron microscopy emerged as a technique capable of determining protein structures at near-atomic resolution and resolving protein dynamics with a temporal resolution ranging from second to milliseconds. This thesis describ ...

EPFL2024

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli

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

Structural study of nickelate based heterostructures

Jean-Marc Triscone, Duncan Thomas Lindsay Alexander, Bernat Mundet, Chih-Ying Hsu

Heterostructures consisting of SmNiO3 and NdNiO3 alternating layers with additional LaAlO3 spacer layers were grown and fully characterized by means of x-ray diffraction, atomic force microscopy, and scanning transmission electron microscopy. A change in t ...

Aip Publishing2024

The Metaverse as a Virtual Model of Platform Urbanism: Its Converging AIoT, XReality, Neurotech, and Nanobiotech and Their Applications, Challenges, and Risks

Simon Elias Bibri

With their exponentially rising computational power, digital platforms are heralding a new era of hybrid intelligence. There has recently been much enthusiasm and hype that the Metaverse has the potential to unlock hybrid intelligence. This is premised on ...

MDPI2023

Projector-based augmented stacking framework for irregularly shaped objects

Yves Weinand, Katrin Beyer, Julien Gamerro, Andrea Settimi, Qianqing Wang, Edward Carlo Giorgio Andò

Augmented reality in additive fabrication is predominantly applied to the manufacturing of structures from regularly shaped materials. Our work however embraces natural heterogeneity, by focusing on the assembly of irregularly shaped elements such as miner ...

2023

Human Interactive Robotic Surfaces for Physical Immersion

Fabio Zuliani

Computers have long been augmenting human capabilities and communication, and with emerging technologies, physical immersion in virtual worlds is now attainable. These advancements push the boundaries of human potential, allowing designers, architects, eng ...

EPFL2023