Multitask ASE interface #224
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Signed-off-by: Lee, Kin Long Kelvin <[email protected]>
Signed-off-by: Lee, Kin Long Kelvin <[email protected]>
This isn't actually originally part of the PR scope, but apparently this typo never triggered as an issue until now!
This substantially simplifies the workflow, albeit adds yet another method to multitask modules. The new method simply passes input data into the encoder, and maps it to every single subtask regardless, instead of requiring that the batch shares the dataset keys.
laserkelvin
added
enhancement
|
Ergh, issue with one of the tests... |
This adjusts the logic, albeit maybe inconsistent with the rest of multitask, where we check the incoming batch for dataset names at the top level to determine if it's a multidata batch, instead of relying on the model expectations. This fixes the ase calculate behavior, which would have been mismatched since the module is inherently multidata but the incoming batch is not.
melo-gonzo
reviewed
May 24, 2024
| @@ -2107,7 +2107,7 @@ def __init__( | |||
| if index != 0: | |||
| task.encoder = self.encoder | |||
| # nest the task based on its category | |||
| task_map[dset_name][task.__task__] = task | |||
| task_map[dset_name][task.__class__.__name__] = task | |||
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Was this added for the single data multi-task case?
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Not 100% sure what you mean - I don't think this part of the code matters if it's single data or not?
melo-gonzo
approved these changes
May 24, 2024
Signed-off-by: Lee, Kin Long Kelvin <[email protected]>
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@melo-gonzo just wanted you to take a look at the example before I merge, and if you wanted to clarify what you meant in your question? |
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@laserkelvin thanks for the example! I am just curious why you made the change in that line. Feel free to merge ✅ |
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This PR closes #217 by providing an extended interface for mapping multitask models to
aseworkflows.The main changes include:
matsciml.interfaces.ase.multitask.AbstractStrategyclass, whose children allows us to implement ways to aggregate the outputs of multitasks.AverageTasks, which does a mean aggregation across the different dataset heads to compute energies/forces. Essentially, if you hadForceRegressionTasktrained on multiple datasets, we outputs from all.ase_calculatemethod forMultiTaskModule, which effectively streamlines inference using multitask modules in scenarios like as an ASE calculator. It's named specifically forase, but in the future we can use it as a dedicated inference method.The
AbstractStrategyshould be flexible enough to do other potentially more intelligent aggregations, e.g. a weighted average, MoE approaches, etc.