MultiXC-QM9: Large dataset of molecular and reaction energies from multi-level quantum chemical methods
Abstract Well curated extensive datasets have helped spur intense molecular machine learning (ML) method development activities over the last few years, encouraging nonchemists to be part of the effort as well. QM9 dataset is one of the benchmark databases for small molecules with molecular energies...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-11-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-023-02690-2 |