QeMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Molecules
Abstract Progress in both Machine Learning (ML) and Quantum Chemistry (QC) methods have resulted in high accuracy ML models for QC properties. Datasets such as MD17 and WS22 have been used to benchmark these models at a given level of QC method, or fidelity, which refers to the accuracy of the chose...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-02-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-024-04247-3 |
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