Related papers: DiffNMR: Diffusion Models for Nuclear Magnetic Res…
Nuclear Magnetic Resonance (NMR) spectroscopy is a cornerstone technique for determining the structures of small molecules and is especially critical in the discovery of novel natural products and clinical therapeutics. Yet, interpreting…
Nuclear Magnetic Resonance (NMR) spectroscopy leverages nuclear magnetization to probe molecules' chemical environment, structure, and dynamics, with applications spanning from pharmaceuticals to the petroleum industry. Despite its utility,…
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…
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…
Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretation of NMR spectra to determine unknown molecular structures…
Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, while retrieval-based machine learning approaches remain…
Mass spectrometry plays a fundamental role in elucidating the structures of unknown molecules and subsequent scientific discoveries. One formulation of the structure elucidation task is the conditional de novo generation of molecular…
Nuclear Magnetic Resonance (NMR) spectroscopy is the cornerstone of small-molecule structure elucidation. While deep learning has demonstrated significant potential in automating structure elucidation and spectral simulation, current…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…
The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is challenging due to their complex relationships.…
Nuclear magnetic resonance (NMR) diffusion experiments are widely employed as they yield information about structures hindering the diffusion process, e.g. about cell membranes. While it has been shown in recent articles, that these…
Accurate detection and segmentation of brain tumors in magnetic resonance imaging (MRI) are critical for effective diagnosis and treatment planning. Despite advances in convolutional neural networks (CNNs) such as U-Net, existing models…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
Nuclear Magnetic Resonance (NMR) spectroscopy is fundamental for molecular structure elucidation, yet interpreting spectra at scale remains time-consuming and highly expertise-dependent. While recent spectrum-as-language modeling and…
Nuclear magnetic resonance (NMR) spectroscopy is a widely used tool for chemical analysis and molecular structure identification. Because it typically relies on the weak magnetic fields produced by a small thermal nuclear spin polarization,…
Achieving atomic resolution is the ultimate limit of magnetic resonance imaging (MRI), and attaining this capability offers enormous technological and scientific opportunities, from drug development to understanding the dynamics in…
One-dimensional nuclear magnetic resonance (NMR) spectroscopy is essential for molecular structure elucidation in organic synthesis, drug discovery, natural product characterization, and metabolomics, yet its interpretation remains heavily…
Diffusion studies using nuclear magnetic resonance (NMR) spectroscopy were conducted on two model surfactant solutions of cetyltrimethylammonium bromide/sodium salicylate (CTAB/NaSal) and cetylpyridinium chloride/sodium salicylate…
Understanding diffusion in microstructures plays a crucial role in many scientific fields, including neuroscience, cancer or energy research. While magnetic resonance (MR) methods are the gold standard for diffusion measurements, spatial…
In recent years, Denoising Diffusion Models have demonstrated remarkable success in generating semantically valuable pixel-wise representations for image generative modeling. In this study, we propose a novel end-to-end framework, called…