# Summary
Catechol dataset for solvent selection and machine learning.
**Paper Link: [The Catechol Benchmark: Time-series Solvent Selection Data for Few-shot Machine Learning](https://arxiv.org/abs/2506.07619).**
# Data files
## Main data files
- **catechol_full_data_yields.csv**: Full data set with mixture solvents
- **catechol_single_solvent_yields.csv**: Only the single-solvent data
- **claisen_data_clean.csv**: Allyl Phenyl Ether data-set from an external source
## Lookup tables
Tables translating solvent names - as tabulated the main data files - to various pre-computed ML-readable representations:
- **acs_pca_descriptors_lookup.csv**: ACS Solvent Selection Guide's principle component analysis representation.
- **drfps_lookup.csv**: Fingerprint representation created using the difference in sets containing molecular substructures to the left and right of the reaction arrow in a SMILES string
- **fragprints_lookup.csv**: fragprints: A combination of molecular fingerprints,…
