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Benchmarks
Out-of-distribution detection on QM9 (ID) Alchemy (OOD) Target ZPVE
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0.666
FPR@95
Post hoc (Ensemble)
0.65464
0.73132
0.808
0.88468
Mar 2, 2026
FPR@95
AUROC
Updated 1mo ago
Evaluation Results
Method
Method
Links
FPR@95
AUROC
Post hoc (Ensemble)
2026.03
0.666
0.812
β-NLL
2026.03
0.678
0.809
Nat. NLL
2026.03
0.716
0.792
Naïve NLL
2026.03
0.768
0.76
Faithful
2026.03
0.875
0.556
Homo. NLL
2026.03
0.95
0.5
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