Property Prediction

Benchmarks

Dataset Name	SOTA Method	Metric
Composite	ORDER-alpha	RMSE (Yield)139.532	24	1mo ago
Nanofiber	ORDER-alpha	RMSE (Fractional)1.702	24	1mo ago
PolyBench (test)	PolyLM (ChemLLM-7B)	r0.98	19	1mo ago
CYP3A4	SMILES-Mamba	PR-AUC89.3	18	22d ago
AMES	ODC	ROC-AUC0.886	18	22d ago
DOCKSTRING	ESA	ESR2 (R2)0.7	16	1mo ago
CYP1A2		ROC-AUC91.2	13	1mo ago
CYP2D6		ROC-AUC83.5	13	1mo ago
HIV	ODC	ROC-AUC80.8	13	1mo ago
Tox21 SR-ARE	ODC	ROC-AUC75.4	13	1mo ago
QM9 random (test)	SchNet	alpha (bohr^3)0.235	11	1mo ago
Matbench (test)	DimeNet++	Delta Epsilon (meV)199	6	1mo ago
Pendulum	CorrVAE-2	Pendulum Angle1,555.33	6	1mo ago
dSprites	CSVAE	Size Prediction Error0.0006	6	1mo ago
MOVi-E	CODA	Position MSE0.01	5	1mo ago
QM9 130,831 cleaned version (test)	CGT	HOMO Energy (meV)9.65	4	1mo ago
Melting temperature 3604 samples	HAPPY + Chemistry	R² Score0.773	4	1mo ago
Glass transition temperature 6983 samples	HAPPY + Chemistry	R² Score0.909	4	1mo ago
Band gap energy 3357 samples	HAPPY + Chemistry	R² Score0.913	4	1mo ago
Density 1672 samples	HAPPY + Chemistry	R² Score0.83	4	1mo ago
CLEVR (test)		Shape Acc95.7	4	1mo ago
Tox21 (Y=1) Scaffold split (alpha=0.2)		Coverage82	3	1mo ago
Tox21 (Y=0) Scaffold split (alpha=0.2)	CoDrug	Coverage81	3	1mo ago
HIV (Y=1) Scaffold split (alpha=0.2)	CoDrug	Coverage81	3	1mo ago
HIV (Y=0) Scaffold split (alpha=0.2)		Coverage81	3	1mo ago

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