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Refactor tasks #98
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Refactor tasks #98
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This was referenced Jul 17, 2023
hadim
approved these changes
Jul 21, 2023
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Not much to say!
Just a simple curiosity question below.
maclandrol
approved these changes
Jul 21, 2023
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See comments.
SobhanMP
reviewed
Jul 29, 2023
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This PR refactors tasks into reusable components that will make it easier to define new tasks and methods.
The PR is pretty big, but a lot of it is moving code around (or deleting repeated code):
Conditional
, implementsTemperatureConditional
,MultiObjectiveWeightedPreferences
,FocusRegionConditional
seh_frag
andseh_frag_moo
into a more genericStandardOnlineTrainer
that is meant to be easily subclassed for new tasks.validate_batch
routine that's useful for debugging, e.g. new environments and datasetsAlso fixes some bugs:
valid_offline_ratio
a flag and sets it explicitly in tasks where it wasn't properly setfirst_graph_idx
was incorrectly calculated in SubTB (affected logging of logZ values)allow_5_valence_nitrogen
flag toMolBuildingEnvContext
, this is needed in some cases, seetasks/qm9.py
.stop_mask
toMolBuildingEnvContext.graph_to_Data
seh_frag_moo
main
that hadn't been updatedfocus_cond
was assumed to exist (but we can now turn it off).