QM9

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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 Image Source: https://pubs.acs.org/doi/pdf/10.1021/ci300415d

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Formation Energy on QM9 결과 36개

Molecular Property Prediction on QM9 결과 16개

Drug Discovery on QM9 결과 11개

Graph Property Prediction on QM9 결과 10개

Multi-Task Learning on QM9 결과 10개

NMR J-coupling on QM9 결과 4개

Prediction on QM9 결과 4개

Unconditional Molecule Generation on QM9 결과 4개

Graph Regression on QM9 결과 1개