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Updates for version 1.1.0 #15
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NiklasGebauer
merged 39 commits into
atomistic-machine-learning:main
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NiklasGebauer:schnetpack-gschnet-1.1.0
Jul 2, 2024
Merged
Updates for version 1.1.0 #15
NiklasGebauer
merged 39 commits into
atomistic-machine-learning:main
from
NiklasGebauer:schnetpack-gschnet-1.1.0
Jul 2, 2024
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…efined substructure; add transform to randomly sample a (possibly disconnected) substructure; add experiment config that uses new transforms
…rigin token (i.e. the generation function for models trained with BuildAtomsTrajectoryFromSubstructure)
…g from given substructures
…sTrajectoryFromSubstructure and fix typo in sample_atom_placement_trajectory that would lead to a crash if starting from substructures
…db metadata when generating molecules. Also, store boolean 'average_type_distribution' of model as buffer which is checkpointed (as opposed to simple class attribute before).
…, bump required rdkit version
…s every 20 percent of each epoch (i.e. 5 times per epoch)
… of callbacks to individual config
…he predicted distance distributions based on the chosen cutoffs
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Updates of configurations, scripts, and dependencies for version 1.1.0 of schnetpack-gschnet.