Benchmark on NMR Spectrum.
!!! Important: !!!
If you need access to the dataset, please email
zhengf723@connect.hkust-gz.edu.cn Data Sources (Before Cleaning)
Source
Records
Unique SMILES
Total Spectrums
¹H NMR
¹³C NMR
CH-NP
12,165
12,165
24,326
12,161
12,165
HMDB
1,791
896
3,278
1,566
1,712
NMRBank
148,914
142,964
297,043
148,437
148,606
NMRShiftDB 2024
41,019
39,631
50,416
18,570
31,846
NP-MRD
489,569
243,598
950,242
462,233
488,009… See the full description on the dataset page:
https://huggingface.co/datasets/meaw0415/Meaw0415.
