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ResearchFormerly WizWand

NMRShiftDB

Benchmarks

TaskDatasetSOTA resultTrendResults

13C NMR chemical shift prediction

NMRShiftDB2 Latom

0.927MAE

7

Structural Elucidation

nmrshiftdb

67.56Top-1 Accuracy

3

1H NMR chemical shift prediction

NMRShiftDB2 Lmol

0.149MAE

2