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Add support for backwards actions in MolBuildingEnvContext #100

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merged 2 commits into from
Aug 4, 2023

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@bengioe bengioe commented Jul 17, 2023

This PR:

  • adds support for backward actions in MolBuildingEnvContext,
  • adds tests for MolBuildingEnvContext that check that backwards masks are correct,
  • adds a toy atom environment where the reward is simply the number of rings in a carbon-only molecule of up to 6 atoms.
  • fixes a bug in GraphBuildingEnv.parent, whereby 1-node graphs with attributes would have their parents misenumerated (which hadn't manifested itself because until now we didn't have contexts with more than 1 node attribute).

Base automatically changed from feat_better_configs to trunk July 18, 2023 19:26
@bengioe bengioe changed the title Feat atom backwards Add support for backwards actions in MolBuildingEnvContext Aug 2, 2023
@bengioe bengioe requested a review from maclandrol August 2, 2023 19:34
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@bengioe bengioe merged commit ec857a5 into trunk Aug 4, 2023
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@bengioe bengioe deleted the feat_atom_backwards branch August 4, 2023 16:41
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2 participants