SOTA Molecular property prediction benchmarks and papers with code

Benchmarks

Dataset Name	SOTA Method	Metric
QM9 (test)	MGCN	mu56	245	1d ago
MoleculeNet BBBP (scaffold)	DumplingGNN	ROC AUC96.4	142	20d ago
MoleculeNet SIDER (scaffold)	SELFormer	ROC-AUC0.745	120	2mo ago
MoleculeNet BACE (scaffold)	MolCLR	ROC-AUC89	110	2mo ago
BBBP (test)	ProtoW-L2	ROC-AUC0.92	94	16d ago
BACE (test)	BioT5	ROC-AUC89.4	93	16d ago
MUV (test)	SUPTsoft	ROC-AUC84.67	93	16d ago
MoleculeNet MUV (scaffold)	SYN-FUSION	ROC-AUC0.903	91	2mo ago
QM9		Cv0	85	1mo ago
Tox21 (test)	SUPTsoft	ROC-AUC0.809	81	16d ago
SIDER (test)	MGSSL (BFS)	ROC-AUC0.807	81	16d ago
ToxCast (scaffold)	GIN	ROC-AUC66.5	75	2mo ago
BACE	DMMRL	ROC-AUC92.5	73	21d ago
MoleculeNet HIV (scaffold)	GraphConv + dummy super node	ROC AUC85.1	66	3mo ago
ToxCast (test)	SUPTsoft	ROC-AUC68.5	62	16d ago
ClinTox (test)	GIT-Mol	ROC-AUC88.3	61	16d ago
BBBP	DMMRL	ROC AUC0.968	59	1mo ago
ClinTox		ROC AUC97.5	58	1mo ago
Polaris & MoleculeACE Aggregate (58 tasks)	TabPFN-CheMeleonFP	Win Count50	52	1mo ago
MoleculeNet Tox21 (scaffold)	GraphConv + dummy super node	ROC-AUC85.4	48	3mo ago
Tox21	MolSight	ROC AUC90.7	47	21d ago
MoleculeNet ClinTox (scaffold)	Chem-GMNet	ROC-AUC0.983	47	20d ago
HIV (scaffold split)	MGSSL	ROC-AUC79.5	40	2mo ago
Tox21 scaffold split	GraSPNet	ROC-AUC77.3	40	2mo ago
BACE 50-shot (test)	GPF	ROC-AUC0.6756	40	16d ago

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