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ResearchFormerly WizWand

PubChem-STM

Benchmarks

TaskDatasetSOTA resultTrendResults

Element-specific Counting

PubChem-STM (test)

0.339Mean Absolute Error

16

Graph to SMILES

PubChem-STM (test)

0.857Accuracy

8

SMILES to Graph

PubChem-STM (test)

94.65Accuracy

8

Substructure Recognition

PubChem-STM (test)

98.14Accuracy

8

Formula Convert

PubChem-STM (test)

44.04Accuracy

8

Total Bond Counting

PubChem-STM (test)

1.158MAE

8

Heavy Atom Counting

PubChem-STM (test)

1.223MAE

8