Toward a unified benchmark and framework for deep learning-based prediction of nuclear magnetic resonance chemical shifts.

Abstract

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. Here we introduce NMRNet, a deep learning framework using the SE(3) Transformer for atomic environment modeling, following a pretraining and fine-tuning paradigm. To support the evaluation of nuclear magnetic resonance chemical shift prediction models, we have established a comprehensive benchmark based on previous research and databases, covering diverse chemical systems. Applying NMRNet to these benchmark datasets, we achieve competitive performance in both liquid-state and solid-state nuclear magnetic resonance datasets, demonstrating its robustness and practical utility in real-world scenarios. Our work helps to advance deep learning applications in analytical and structural chemistry.