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Emulator descriptors #100

Merged
merged 7 commits into from
Mar 5, 2021
Merged

Emulator descriptors #100

merged 7 commits into from
Mar 5, 2021

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marcosfelt
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@marcosfelt marcosfelt commented Mar 1, 2021

The ExperimentalEmulator did not allow using descriptors previously with categorical variables. Now a list of categorical variables names can be passed to descriptors_features, and the associated descriptors from those variables will be used in the transformation.

This also fixes #99, by automatically converting spare numpy arrays to dense before conversion to a pytorch tensor.

To-Do:

  • Retrain Baumgartner w/without descriptors
  • Add normalization to the descriptors transform
  • Create two json files - one include_cost and the other not
  • Selectively choose right model_name based on using descriptors and include_cost
  • Update tests to test if include_descriptors works properly

@marcosfelt marcosfelt merged commit d70f01b into master Mar 5, 2021
@marcosfelt marcosfelt deleted the emulator_descriptors branch April 6, 2021 09:07
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Experimental Emulator
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