arXiv subjects

Lydia Gkoura

Publications and source records attributed to Lydia Gkoura.

3 recordsLinked to original sources

arXiv2025

DiffNMR2: NMR Guided Sampling Acquisition Through Diffusion Model Uncertainty

Nuclear Magnetic Resonance (NMR) spectrometry uses electro-frequency pulses to probe the resonance of a compound's nucleus, which is then analyzed to determine its structure. The acquisition time of high-resolution NMR spectra remains a significant bottleneck, especially for complex biological samples such as proteins. In this study, we propose a novel and efficient sub-sampling strategy based on a diffusion model trained on protein NMR data. Our method iteratively reconstructs under-sampled spectra while using model uncertainty to guide subsequent sampling, significantly reducing acquisition time. Compared to state-of-the-art strategies, our approach improves reconstruction accuracy by 52.9\%, reduces hallucinated peaks by 55.6%, and requires 60% less time in complex NMR experiments. This advancement holds promise for many applications, from drug discovery to materials science, where rapid and high-resolution spectral analysis is critical.

q-bio.QM↗

arXiv2025

DiffNMR3: Advancing NMR Resolution Beyond Instrumental Limits

Nuclear Magnetic Resonance (NMR) spectroscopy is a crucial analytical technique used for molecular structure elucidation, with applications spanning chemistry, biology, materials science, and medicine. However, the frequency resolution of NMR spectra is limited by the "field strength" of the instrument. High-field NMR instruments provide high-resolution spectra but are prohibitively expensive, whereas lower-field instruments offer more accessible, but lower-resolution, results. This paper introduces an AI-driven approach that not only enhances the frequency resolution of NMR spectra through super-resolution techniques but also provides multi-scale functionality. By leveraging a diffusion model, our method can reconstruct high-field spectra from low-field NMR data, offering flexibility in generating spectra at varying magnetic field strengths. These reconstructions are comparable to those obtained from high-field instruments, enabling finer spectral details and improving molecular characterization. To date, our approach is one of the first to overcome the limitations of instrument field strength, achieving NMR super-resolution through AI. This cost-effective solution makes high-resolution analysis accessible to more researchers and industries, without the need for multimillion-dollar equipment.

physics.ins-det↗

arXiv2024

The Role of Quantum Metastability and the Perspective of Quantum Glassiness in Kitaev Fractional Spin Dynamics: An NMR Study

The suppression of magnetic order and the detection of a half-quantized thermal Hall effect in α-RuCl3 under an external magnetic field have sparked significant debate, whether these phenomena point to spin fractionalization, as posited by the Kitaev quantum spin liquid (QSL) model, or if they arise from a more conventional mechanism in an antiferromagnetically ordered spin state. Here, through 23Na NMR relaxation measurements on the layered cobaltate Na2Co2TeO6 at two distinct magnetic fields (4.7 and 9.4 Tesla), we provide compelling evidence supporting a variant interpretation. While upon cooling, the NMR relaxation times align with the temperature dependence predicted by Kitaev fractional spin excitations, below 10 K, a dynamically heterogeneous state is detected with Quantum Spin Glass (QSG) characteristics. In this state, the spin fractionalization dynamics unfold over markedly different time scales, and are characterized by quantum metastability, inducing prolonged equilibration as T->0. This observation challenges the prevailing view of a primarily homogeneous QSL state, as the ground state of tangible Kitaev systems.

cond-mat.str-el↗