How the FCD value changes with the sample size of the reference molecule set and the padding length

[hogru]

This is actually not an issue, but a type of "might be useful to know". This graph shows the effect of two variables on the FCD value: the sample size of the molecule reference set (GuacaMol uses 10,000 afaik) and the padding length of the molecules before they go into the ChemNet model (fcd uses 350). A bit more background is in this repo: https://github.com/hogru/GuacaMolEval

Main result/diagram: https://github.com/hogru/GuacaMolEval/blob/main/figures/fcd_values.jpg