QM9

QM9 provides quantum chemical properties (at DFT level) for a relevant, consistent, and comprehensive chemical space of small organic molecules. This database may serve the benchmarking of existing methods, development of new methods, such as hybrid quantum mechanics/machine learning, and systematic identification of structure-property relationships.

Source: QM9 Dataset

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Benchmarks

Add a new result Link an existing benchmark

Task	Dataset Variant	Best Model
Formation Energy	QM9	TensorNet
Drug Discovery	QM9	PAMNet
Molecular Property Prediction	QM9	Uni-Mol
Multi-Task Learning	QM9	Nash-MTL
NMR J-coupling	QM9	Ensemble of top 400 submissions
Time Series	QM9	SchNet