Bigger is Better
Property BaselineRanks by molecular weight.
A property-based baseline that scores molecules solely by molecular weight. Larger molecules tend to have more intermolecular contacts, so this tests whether models beat the trivial heuristic of size-based ranking.
Design Rationale
If a model can't outperform 'bigger is better', it may be learning size artifacts rather than genuine binding signals.
Evaluation Scores
Binary Classification
pointwiseAUPRC0.1852
Area under the precision-recall curve. More informative when class balance is skewed.
AUROC0.3050
Area under the ROC curve. Measures discrimination ability across all thresholds.
EF 1%0.0000
Enrichment factor at 1%. How many actives found in the top 1% vs random.
EF 5%0.1876
Enrichment factor at 5%. How many actives found in the top 5% vs random.
Pairwise Ordinal
pairwisePairwise Accuracy0.6350
Fraction of pairs correctly ordered by ordinal rank.
SAR Winner (LLE)
listwisemrr0.3598
top1_accuracy0.0798
SAR Winner (Ordinal)
listwisemrr0.5822
top1_accuracy0.3488