Solvent-Aware 2D NMR Prediction: Leveraging Multi-Tasking Training and Iterative Self-Training Strategies

arXiv:2403.11353v1 Announce Type: new
Abstract: Nuclear magnetic resonance (NMR) spectroscopy plays a pivotal role in various scientific fields, offering insights into structural information, electronic properties and dynamic behaviors of molecules. Accurate NMR spectrum prediction efficiently produces candidate molecules, enabling chemists to compare them with actual experimental spectra. This process aids in confirming molecular structures or pinpointing discrepancies, guiding further investigation. Machine Learning (ML) has then emerged as a promising alternative approach for predicting atomic NMR chemical shits of molecules given …

abstract arxiv cs.ai cs.lg dynamic electronic enabling experimental fields information insights iterative molecules nuclear physics.chem-ph pivotal prediction process role scientific self-training spectroscopy spectrum strategies them training type