Published June 2024
| Version 1.1.0
Dataset
Open
QeMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Molecules
Description
This is the QeMFi (Quantum chemistry MultiFidelity) dataset (previously CheMFi, name updated post peer review process) generated for the molecules of the WS22 database. Multifidelity machine learning (MFML) for quantum chemical properties involves building a composite model using various fidelities as opposed to a single fidelity. This dataset is presented to the community as a collection of multifidelity data for various quantum chemical properties for benchmarking of future MFML models. The README.md file contains more details about this dataset and use-cases.
Files
README.md
Files
(395.0 MB)
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Additional details
Identifiers
- arXiv
- arXiv:2406.14149
Related works
- Is new version of
- Dataset: 10.5281/zenodo.11636902. (DOI)
Dates
- Available
-
2024-06
- Updated
-
2024-10Change title and updated README file to correct 'fosc' dimensions in table
Software
- Repository URL
- https://github.com/SM4DA/CheMFi
- Programming language
- Python, Shell
- Development Status
- Active