datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
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.SA-MolNMR-Exp-1M
SA-MolNMR Experimental Dataset
This dataset contains processed experimental molecular NMR records. 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
937,022
Validation
117,035
Test
117,205
Total
1,171,262
The train, validation, and test splits contain… See the full description on the dataset page: https://huggingface.co/datasets/SpectrumWorld/SA-MolNMR-Exp-1M.