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torchdrug.metrics

Basic Metrics

AUROC

AUPRC

R2

Accuracy

Matthews Correlation Coefficient

Pearson Correlation Coefficient

Spearman's Rank Correlation Coefficient

Variadic Accuracy

Variadic Area Under ROC

Variadic Area Under PRC

Variadic Top Precision

F1 Max

Chemical Metrics

SA

QED

Chemical Validity

LogP

Penalized LogP