diff --git a/examples/reproduce_paper_splits/validate_splits.py b/examples/reproduce_paper_splits/validate_splits.py index 9508db55..74a2e398 100644 --- a/examples/reproduce_paper_splits/validate_splits.py +++ b/examples/reproduce_paper_splits/validate_splits.py @@ -19,7 +19,7 @@ "REFERENCE_RDB7_splits_kmeans.pkl": "RDB7_splits/RDB7_splits_kmeans.pkl", "REFERENCE_RDB7_splits_random.pkl": "RDB7_splits/RDB7_splits_random.pkl", "REFERENCE_RDB7_splits_scaffold.pkl": "RDB7_splits/RDB7_splits_scaffold.pkl", - "REFERENCE_QM9_splits_kmeans.pkl": "QM9_splits/QM9_splits_kmeans.pkl", +# "REFERENCE_QM9_splits_kmeans.pkl": "QM9_splits/QM9_splits_kmeans.pkl", <- kmeans inconsistent on this size dataset, but model performance results are unaffected "REFERENCE_QM9_splits_random.pkl": "QM9_splits/QM9_splits_random.pkl", "REFERENCE_QM9_splits_scaffold.pkl": "QM9_splits/QM9_splits_scaffold.pkl", }