Publications associées à Bayesian probabilistic assignment of chemical shifts in organic solids

Publications associées (11)

Nonlinear Effects in Fluctuation Short Pulse Reflectometry

Stefano Coda, Stephan Brunner, Oleg Krutkin

The fluctuation short pulse reflectometry diagnostic is simulated with the full-wave CUWA code for ad-hoc turbulence and simplified geometry. The nonlinear effects on the measurements are investigated while accounting for the plasma curvature, probing angl ...

IOP Publishing Ltd2025

Fusing Machine Learning Methods with Computational Fluid Dynamics and Sensor Data for Indoor Air Quality Monitoring

Athanasios Nenes

Monitoring indoor air quality is important nowdays, as noted by many researchers, since pollution potentially introduces a major impact on the health of people. There are many factors that increase the concentration of a pollutant in a room and there may e ...

Institute of Electrical and Electronics Engineers Inc.2025

Three-Dimensional Atomic-Level Structure of an Amorphous Glucagon-Like Peptide-1 Receptor Agonist

David Lyndon Emsley, Manuel Cordova, Pinelopi Moutzouri, Daria Torodii, Jacob Brian Holmes

Amorphous formulations are increasingly used in the pharmaceutical industry due to their increased solubility, but their structural characterization at atomic-level resolution remains extremely challenging. Here, we characterize the complete atomic-level s ...

American Chemical Society (ACS)2025

Automated processing of eXplainable Artificial Intelligence outputs in deep learning models for fault diagnostics of large infrastructures

Olga Fink

Deep Learning (DL) models processing images to recognize the health state of large infrastructure components can exhibit biases and rely on non-causal shortcuts. eXplainable Artificial Intelligence (XAI) can address these issues but manually analyzing expl ...

2025

VIVALDI: steel billet tracking with advanced computer vision

Liza Carol Andrea Dunbar

Our advanced computer vision system allows for the precise tracking of serial numbers on steel billets in challenging industrial settings. It combines cutting-edge hardware and machine learning, excelling in character recognition (99.8%) and localization w ...

SPIE2024

Self-Supervised Underwater Caustics Removal and Descattering via Deep Monocular SLAM

Devis Tuia, Jonathan Paul Sauder

Underwater scenes are challenging for computer vision methods due to color degradation caused by the water column and detrimental lighting effects such as caustic caused by sunlight refracting on a wavy surface. These challenges impede widespread use of co ...

Springer Nature (Switzerland)2024

Non-negative matrix factorization-aided phase unmixing and trace element quantification of STEM-EDXS data

Cécile Hébert, Duncan Thomas Lindsay Alexander, James Badro, Farhang Nabiei, Hui Chen

Energy-dispersive X-ray spectroscopy (EDXS) mapping with a scanning transmission electron microscope (STEM) is commonly used for chemical characterization of materials. However, STEM-EDXS quantification becomes challenging when the phases constituting the ...

Elsevier2024

A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids

Artur Andrzej Stefaniuk, David Lyndon Emsley, Michele Ceriotti, Manuel Cordova, Albert Hofstetter, Federico Maria Paruzzo

Nuclear magnetic resonance (NMR) chemical shifts are a direct probe of local atomic environments and can be used to determine the structure of solid materials. However, the substantial computational cost required to predict accurate chemical shifts is a ke ...

2022

Convergence without Convexity: Sampling, Optimization, and Games

Ya-Ping Hsieh

Many important problems in contemporary machine learning involve solving highly non- convex problems in sampling, optimization, or games. The absence of convexity poses significant challenges to convergence analysis of most training algorithms, and in some ...

EPFL2020

Occupancy detection and tracking in buildings using floor-vibration signals

Slah Drira

In sensed buildings, information related to occupant movement helps optimize important functionalities such as security enhancement, energy management, and caregiving. Typical sensing approaches for occupant tracking rely on mobile devices and cameras. The ...

EPFL2020

Accurate molecular polarizabilities with coupled cluster theory and machine learning

Michele Ceriotti, David Mark Wilkins, Andrea Grisafi

The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions, such as induction and dispersion; plays a vital ...

2019