SpectrumWorld/SA-MolNMR-SI-240K

NMRTrans Dataset This dataset contains molecular structures paired with NMR spectral information. Each example includes a SMILES string, molecular formula, atom count, and tokenized NMR input containing both proton NMR and carbon NMR data. Dataset Details The dataset is organized into train, validation, and test splits: Split Examples Train 169,863 Validation 21,279 Test 21,298 Total 212,440 The train, validation, and test splits contain no… See the full description on the dataset page: https://huggingface.co/datasets/SpectrumWorld/SA-MolNMR-SI-240K.