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While it has been hypothesized that we should only be interested in choosing molecules so as to achieve a uniform coverage of SMIRKS patterns, this may be problematic. The same SMIRKS pattern (especially the ones without specificity) can match multiple different chemical environments within molecules, and may require different data to be more effectively constrained. This would likely not be an issue in the regime of an excess of data, but given the scarcity of data (especially diverse data) it would be good to remove the possibility of this having an effect.
Alcohol-Ester (+Acid)
In general, the The initial data set selection has involved selecting a set of six common alcohols (methanol, ethanol, propanol, isopropanol, isobutanol and tert-butanol), and for each alcohol selecting approximately two esters, one larger and one smaller, for which both
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