Publication

Improving the efficiency of branch-and-bound complete-search NMR assignment using the symmetry of molecules and spectra

Related publications (31)

Imaging Radial Distribution Functions of Complex Particles by Relayed Dynamic Nuclear Polarization

Arthur César Pinon, David Lyndon Emsley, Pierrick Berruyer

The physical properties of many modern multi-component materials are determined by their internal microstructure. Tools capable of characterizing complex nanoscale architectures in composite materials are, therefore, essential to design materials with targ ...

2023

Development of strategies to improve 1H resolution in NMR of solids at 100 kHz magic-angle spinning

Bruno Simões de Almeida

In solid-state NMR, homonuclear dipolar couplings contribute greatly to the broadening of 1H spectral line shapes. Even at the fastest magic-angle spinning rates (MAS) available today [100-150kHz], the linewidths still extend over several hundred Hertz, li ...

EPFL2023

Novel Ordering-based Approaches for Causal Structure Learning in the Presence of Unobserved Variables

We propose ordering-based approaches for learning the maximal ancestral graph (MAG) of a structural equation model (SEM) up to its Markov equivalence class (MEC) in the presence of unobserved variables. Existing ordering-based methods in the literature rec ...

Association for the Advancement of Artificial Intelligence (AAAI)2023

Data-Driven Control and Optimization under Noisy and Uncertain Conditions

Baiwei Guo

Control systems operating in real-world environments often face disturbances arising from measurement noise and model mismatch. These factors can significantly impact the perfor- mance and safety of the system. In this thesis, we aim to leverage data to de ...

EPFL2023

Probabilistic methods for neural combinatorial optimization

Nikolaos Karalias

The monumental progress in the development of machine learning models has led to a plethora of applications with transformative effects in engineering and science. This has also turned the attention of the research community towards the pursuit of construc ...

EPFL2023

Dynamic Nuclear Polarization of Inorganic Halide Perovskites

Dominik Józef Kubicki, David Lyndon Emsley, Gabriele Stevanato, Aditya Mishra, Michael Allan Hope

The intrinsic low sensitivity of nuclear magnetic resonance (NMR) experiments limits their utility for structure determination of materials. Dynamic nuclear polarization (DNP) under magic angle spinning (MAS) has shown tremendous potential to overcome this ...

2023

Quality-Constrained Encoding Optimization for Omnidirectional Video Streaming

Pascal Frossard, Roberto Gerson De Albuquerque Azevedo, Chaofan He

Omnidirectional video streaming is usually implemented based on the representations of tiles, where the tiles are obtained by splitting the video frame into several rectangular areas and each tile is converted into multiple representations with different r ...

Ieee-Inst Electrical Electronics Engineers Inc2023

Robust gamma-aminobutyric acid and energy metabolism measurements by proton and phosphorus magnetic resonance spectroscopy and fingerprinting

Songi Lim

Magnetic resonance spectroscopy (MRS) is the only technique that can detect endogenous metabolites directly and non-invasively in vivo. It allows to identify different metabolites and analyze the dynamic neurochemical processes in the brain, skeletal muscl ...

EPFL2023

Hierarchy of the Components in Spray-Dried, Protein-Excipient Particles Using DNP-Enhanced NMR Spectroscopy

David Lyndon Emsley, Baptiste Busi, Pierrick Berruyer, Andrea Bertarello

Protein-based drugs are becoming increasingly important, but there are challenges associated with their formulation (for example, formulating stable inhalable aerosols while maintaining the proper long-term stability of the protein). Determining the morpho ...

Amer Chemical Soc2023

Five-Membered Rings Create Off-Zero Modes in Nanographene

Oleg Yazyev, Kristians Cernevics, Ziyi Wang

The low-energy electronic structure of nanographenes can be tuned through zero-energy pi-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and ...

Amer Chemical Soc2023

Harmonization of multi-scanner in vivo magnetic resonance spectroscopy: ENIGMA consortium task group considerations

Cristina Ramona Cudalbu

Magnetic resonance spectroscopy is a powerful, non-invasive, quantitative imaging technique that allows for the measurement of brain metabolites that has demonstrated utility in diagnosing and characterizing a broad range of neurological diseases. Its impa ...

FRONTIERS MEDIA SA2023