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Node embedding projections for ForceRegressionTask #204

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merged 12 commits into from
May 3, 2024

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laserkelvin
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This PR refactors ForceRegressionTask to regress energies by reducing node contributions, as opposed to system-level embedding regression.

  • Energy output head sees node embeddings now, rather than graph embeddings
  • Define readout functions that depend on whether a graph structure is passed, and what framework is used. The reduction can be configured with the task hyperparameter embedding_reduction_type
  • process_embeddings will pack the node energy contributions into the output dictionary.

@laserkelvin laserkelvin added the training Issues related to model training label May 3, 2024
Signed-off-by: Lee, Kin Long Kelvin <kin.long.kelvin.lee@intel.com>
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The force task tests pass

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@melo-gonzo melo-gonzo left a comment

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LGTM! Just out of curiosity, but what would the use case be for using a readout other than 'sum' for a graph level energy?

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You can also do a mean reduction, or if you want to be super fancy, an attention weighted one (like in graph attention). Sum is more physically meaningful than a mean reduction IMO

@laserkelvin laserkelvin merged commit 3518b33 into IntelLabs:main May 3, 2024
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@laserkelvin laserkelvin deleted the node-embedding-projections branch May 3, 2024 21:27
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