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sample_config.ini
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sample_config.ini
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[general]
name = molpal_E10k_sample
--write-intermediate
--write-final
--retrain-from-scratch
[pool]
pool = lazy # calculate feature representations on the fly
library = libraries/Enamine10k.csv
invalid-idxs = [] # all of the SMILES strings in the library CSV are valid
[encoder] # because we're using an MPN model these choices are inconsequential
fingerprint = pair
length = 2048
radius = 2
[model]
model = mpn
conf-method = mve
[acquisition]
metric = ucb # the default metric is greedy
beta = 2 # (this is the default beta value)
init-size = 0.005 # by default, init-size=0.001 and takes 1% of the pool as the
# initialization batch. Here, we're taking 0.5%
batch-size = 0.0025 # "..." in each exploration batch. Here we take 0.25%
[objective]
objective = lookup
objective-config = examples/objective/Enamine10k_lookup.ini
--minimize
[stopping]
top-k = 0.01
window-size = 3
delta = 0.05
max-epochs = 10