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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…
Two-dimensional (2D) Nuclear Magnetic Resonance (NMR) spectroscopy, particularly Heteronuclear Single Quantum Coherence (HSQC) spectroscopy, plays a critical role in elucidating molecular structures, interactions, and electronic properties.…
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.…
Rapid determination of molecular structures can greatly accelerate workflows across many chemical disciplines. However, elucidating structure using only one-dimensional (1D) NMR spectra, the most readily accessible data, remains an…
Nuclear magnetic resonance (NMR) spectroscopy plays an essential role in deciphering molecular structure and dynamic behaviors. While AI-enhanced NMR prediction models hold promise, challenges still persist in tasks such as molecular…
Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive to the local atomic structure of matter. Computational predictions of NMR parameters can help to interpret experimental data and validate structural…
Accurate prediction of nuclear magnetic resonance (NMR) chemical shifts is fundamental to spectral analysis and molecular structure elucidation, yet existing machine learning methods rely on limited, labor-intensive atom-assigned datasets.…
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…
Despite its fundamental importance and widespread use for assessing reaction success in organic chemistry, deducing chemical structures from nuclear magnetic resonance (NMR) measurements has remained largely manual and time consuming. To…
This paper presents a method to identify substructures in NMR spectra of mixtures, specifically 2D spectra, using a bespoke image-based Convolutional Neural Network application. This is done using HSQC and HMBC spectra separately and in…
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…
Water (H$_2$O) is one of the most abundant molecules in the universe and is found in a wide variety of astrophysical environments. Rotational transitions in H$_2$O + H$_2$O collisions are important in modeling environments rich in water…
Nuclear magnetic resonance (NMR) spectroscopy is one of the leading techniques for protein studies. The method features a number of properties, allowing to explain macromolecular interactions mechanistically and resolve structures with…
Cross-modality magnetic resonance (MR) image synthesis can be used to generate missing modalities from given ones. Existing (supervised learning) methods often require a large number of paired multi-modal data to train an effective…
Prediction of chemical shift in NMR using machine learning methods is typically done with the maximum amount of data available to achieve the best results. In some cases, such large amounts of data are not available, e.g. for heteronuclei.…
Nuclear magnetic resonance (NMR) spectroscopy provides detailed information pertaining to dynamic processes through line-shape changes, which have been traditionally limited to equilibrium conditions. However, there is a wealth of…
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 an important bio-engineering tool to determine the metabolic concentrations, molecule structures and so on. The data acquisition time, however, is very long in multi-dimensional NMR. To…
The requirement for accelerated and quantitatively accurate screening of nuclear magnetic resonance spectra across the small molecules chemical compound space is two-fold: (1) a robust `local' machine learning (ML) strategy capturing the…
Multi-modal learning focuses on training models by equally combining multiple input data modalities during the prediction process. However, this equal combination can be detrimental to the prediction accuracy because different modalities…