ResearchBenchmarksOut-of-distribution detection on QM9 (ID) Alchemy (OOD) Target ZPVEFollow0.666FPR@95Post hoc (Ensemble)0.654640.731320.8080.88468Mar 2, 2026Evaluation ResultsMethodMethodLinksFPR@95AUROCPost hoc (Ensemble)2026.030.6660.812β-NLL2026.030.6780.809Nat. NLL2026.030.7160.792Naïve NLL2026.030.7680.76Faithful2026.030.8750.556Homo. NLL2026.030.950.5