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