Autonomous data extraction from peer reviewed literature for training machine learning models of oxidation potentials

Supplementary Information for "Autonomous data extraction from peer reviewed literature for training machine learning models of oxidation potentials." 

grouped_dataset_acetonitrile_neutral.csv contains the SMILES, the reported oxidation potentials for samples (column labelled as "Oxidation potential SCE"), the publication years of the corresponding papers and reference numbers in the Supplementary Information, compound names, and the mean oxidation potentials for samples with multiple reported values in the literature (column labelled as "Oxidation potential SCE cleaned").

The folder "Extracted Data Set XTB" contains folders labelled by the sample names, which each contain XTB-optimized geometries ("xtbopt.xyz") and the output from the XTB-optimizations which contain calculated values (in "SUMMARY.txt"). The same content is contained in the folder "QM9 XTB" for molecules in the QM9 data set.