Molecular property prediction

Benchmarks

Dataset Name	SOTA Method	Metric
QM9 (test)	MGCN	mu56	263	1mo ago
MoleculeNet BBBP (scaffold)	DumplingGNN	ROC AUC96.4	158	1mo ago
MoleculeNet SIDER (scaffold)	MPTr+CIPE	ROC-AUC0.849	136	1mo ago
MoleculeNet BACE (scaffold)	MolCLR	ROC-AUC89	126	1mo ago
BACE	DMMRL	ROC-AUC92.5	107	18d ago
MoleculeNet MUV (scaffold)	SYN-FUSION	ROC-AUC0.903	107	1mo ago
BBBP (test)	ProtoW-L2	ROC-AUC0.92	94	2mo ago
BBBP	DMMRL	ROC AUC0.968	93	18d ago
BACE (test)	BioT5	ROC-AUC89.4	93	2mo ago
MUV (test)	SUPTsoft	ROC-AUC84.67	93	2mo ago
QM9		Cv0	85	2mo ago
Tox21	MolSight	ROC AUC90.7	81	18d ago
Tox21 (test)	SUPTsoft	ROC-AUC0.809	81	2mo ago
SIDER (test)	MGSSL (BFS)	ROC-AUC0.807	81	2mo ago
ClinTox		ROC AUC97.5	76	1mo ago
ToxCast (scaffold)	GIN	ROC-AUC66.5	75	4mo ago
MoleculeNet HIV (scaffold)	GraphConv + dummy super node	ROC AUC85.1	66	4mo ago
ToxCast (test)	SUPTsoft	ROC-AUC68.5	62	2mo ago
ClinTox (test)	GIT-Mol	ROC-AUC88.3	61	2mo ago
HIV (scaffold split)	MPTr+CIPE	ROC-AUC79.9	56	1mo ago
Tox21 scaffold split	MPTr+CIPE	ROC-AUC79.5	56	1mo ago
Polaris & MoleculeACE Aggregate (58 tasks)	TabPFN-CheMeleonFP	Win Count50	52	3mo ago
HIV		ROC AUC79.88	51	18d ago
SIDER	ChemATP	ROC AUC0.7179	50	1mo ago
MoleculeNet Tox21 (scaffold)	GraphConv + dummy super node	ROC-AUC85.4	48	4mo ago

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