Property Prediction

Benchmarks

Dataset Name	SOTA Method	Metric
Composite	ORDER-alpha	RMSE (Yield)139.532	24	3d ago
Nanofiber	ORDER-alpha	RMSE (Fractional)1.702	24	3d ago
PolyBench (test)	PolyLM (ChemLLM-7B)	r0.98	19	3d ago
DOCKSTRING	ESA	ESR2 (R2)0.7	16	3d ago
QM9 random (test)	SchNet	alpha (bohr^3)0.235	11	3d ago
Pendulum	CorrVAE-2	Pendulum Angle1,555.33	6	3d ago
dSprites	CSVAE	Size Prediction Error0.0006	6	3d ago
MOVi-E	CODA	Position MSE0.01	5	3d ago
Melting temperature 3604 samples	HAPPY + Chemistry	R² Score0.773	4	3d ago
Glass transition temperature 6983 samples	HAPPY + Chemistry	R² Score0.909	4	3d ago
Band gap energy 3357 samples	HAPPY + Chemistry	R² Score0.913	4	3d ago
Density 1672 samples	HAPPY + Chemistry	R² Score0.83	4	3d ago
CLEVR (test)		Shape Acc95.7	4	3d ago
Tox21 (Y=1) Scaffold split (alpha=0.2)		Coverage82	3	3d ago
Tox21 (Y=0) Scaffold split (alpha=0.2)	CoDrug	Coverage81	3	3d ago
HIV (Y=1) Scaffold split (alpha=0.2)	CoDrug	Coverage81	3	3d ago
HIV (Y=0) Scaffold split (alpha=0.2)		Coverage81	3	3d ago
ClinTox (Y=1) Scaffold split (alpha=0.2)		Coverage81	3	3d ago
ClinTox (Y=0) Scaffold split (alpha=0.2)	CoDrug	Coverage80	3	3d ago
AMES (Y=1) Scaffold (alpha=0.2)		Coverage0.77	3	3d ago
AMES (Y=0) Scaffold split (alpha=0.2)	CoDrug	Coverage80	3	3d ago
Tox21 (Y=1) Scaffold split (alpha=0.05)		Coverage97	3	3d ago
Tox21 (Y=0) Scaffold split (alpha=0.05)	CoDrug	Coverage95	3	3d ago
HIV (Y=1) Scaffold split (alpha=0.05)	CoDrug	Coverage95	3	3d ago
HIV (Y=0) Scaffold split (alpha=0.05)		Coverage96	3	3d ago

Showing 25 of 46 rows