torchdrug.metrics ================= .. currentmodule:: torchdrug.metrics Basic Metrics ------------- AUROC ^^^^^ .. autofunction:: area_under_roc .. function:: AUROC alias of ``torchdrug.metrics.area_under_roc`` AUPRC ^^^^^ .. autofunction:: area_under_prc .. function:: AUPRC alias of ``torchdrug.metrics.area_under_prc`` R2 ^^ .. autofunction:: r2 Accuracy ^^^^^^^^ .. autofunction:: accuracy Matthews Correlation Coefficient ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. autofunction:: matthews_corrcoef Pearson Correlation Coefficient ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. autofunction:: pearsonr Spearman's Rank Correlation Coefficient ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. autofunction:: spearmanr Variadic Accuracy ^^^^^^^^^^^^^^^^^ .. autofunction:: variadic_accuracy Variadic Area Under ROC ^^^^^^^^^^^^^^^^^^^^^^^ .. autofunction:: variadic_area_under_roc Variadic Area Under PRC ^^^^^^^^^^^^^^^^^^^^^^^ .. autofunction:: variadic_area_under_prc Variadic Top Precision ^^^^^^^^^^^^^^^^^^^^^^ .. autofunction:: variadic_top_precision F1 Max ^^^^^^ .. autofunction:: f1_max Chemical Metrics ---------------- SA ^^ .. autofunction:: SA QED ^^^ .. autofunction:: QED Chemical Validity ^^^^^^^^^^^^^^^^^ .. autofunction:: chemical_validity LogP ^^^^ .. autofunction:: logP Penalized LogP ^^^^^^^^^^^^^^ .. autofunction:: penalized_logP