siriusxiao/2DNMRGym

2DNMRGym This dataset contains more than 22,000 2D HSQC spectrum for atom-level graph learning tasks. To use this data, please cite: [https://arxiv.org/abs/2505.18181] Dataset Details Dataset Description HSQC is one important type of 2D NMR experiments, which is crucial in molecular discrimination and structure elucidation tasks. In 2DNMRGym, the train split is annotated by an established algorithm, which provides silver-standard labels for… See the full description on the dataset page: https://huggingface.co/datasets/siriusxiao/2DNMRGym.