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ResearchFormerly WizWand

TDC ADMET

Benchmarks

TaskDatasetSOTA resultTrendResults

Molecular Property Prediction

TDC ADMET (test)

1.33Avg Rank (Abs)

11

ADMET Prediction

TDC ADMET (test)

0.013Aggregate Normalised Improvement

4

ADMET Prediction

TDC ADMET (val)

5.4Aggregate Normalised Improvement

4

Enzyme Inhibition Prediction

TDC-ADMET CYP2D6 Inhibition (test)

79AUPRC

3

Enzyme Inhibition Prediction

TDC-ADMET CYP3A4 Inhibition (held-out)

91.6AUPRC

3

Enzyme Inhibition Prediction

TDC-ADMET CYP2C9 Inhibition (held-out)

86.1AUPRC

3

Acute Toxicity Prediction

TDC-ADMET LD50 (held-out)

0.502MAE

3