Publications associées à Visualization, Interactive Handling and Simulation of Molecules in Commodity Augmented Reality in Web Browsers Using moleculARweb's Virtual Modeling Kits

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Aip Publishing2024

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

Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water

Oleg Boyarkine, Andrei Zviagin

Protein ubiquitin in its +7 charge state microhydrated by 5 and 10 water molecules has been interrogated in the gas phase by cold ion UV/IR spectroscopy. The complexes were formed either by condensing water onto the unfolded bare proteins in a temperature- ...

Amer Chemical Soc2024

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

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

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

From Sequence to Dynamics to Function: Computational Design of Allostery and Ligand Selectivity in G-Protein Coupled Receptors

Mahdi Hijazi

The phenomenon of allostery, a general property in proteins that has been heralded as "the second secret of life" remains elusive to our understanding and even more challenging to incorporate into protein design. One example of allosteric proteins with gre ...

EPFL2024

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

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

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

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

Field-controlled multicritical behavior and emergent universality in fully frustrated quantum magnets

Bruce Normand

Phase transitions in condensed matter are a source of exotic emergent properties. We study the fully frustrated bilayer Heisenberg antiferromagnet to demonstrate that an applied magnetic field creates a previously unknown emergent criticality. The quantum ...

Nature Portfolio2024

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

Mathias Dankl

Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...

EPFL2024

Development of tools and methods for protein identification: From single molecules to in vivo applications

Salome Riccarda Püntener

As the fundamental machinery orchestrating cellular functions, proteins influence the state of every cell profoundly. As cells exhibit significant variations from one to another, analyzing the proteome on a single-cell level is imperative to unravel their ...

EPFL2024

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

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

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Andrei Zviagin

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

EPFL2023

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Fabio Pietrucci, Sara Bonella, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023

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

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