Published June 13, 2024
| Version 1.0
Dataset
Open
CheMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Molecules
Description
This is the CheMFi (quantum Chemistry MultiFidelity) dataset 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
Dates
- Available
-
2024-06
Software
- Repository URL
- https://github.com/SM4DA/CheMFi
- Programming language
- Python, Shell
- Development Status
- Active