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lab-cosmo / metatrain

Training and evaluating machine learning models for atomistic systems.
https://lab-cosmo.github.io/metatrain/
BSD 3-Clause "New" or "Revised" License
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Missing hyperparameters in PET? #277

Open frostedoyster opened 1 week ago

frostedoyster commented 1 week ago

In pet it is possible to indicate not only "atomic" batch size, but also normal "structural" batch size. The same applies to SCHEDULER_STEP_SIZE, EPOCH_NUM, and EPOCHS_WARMUP. See more details in https://github.com/lab-cosmo/metatrain/blob/528f232e372c0103ba5031828ead30d5a94827ce/docs/src/architectures/pet.rst. Thus, the possibility for a user to indicate structural versions should be preserved.

It seems that these parameters are missing in metatrain

spozdn commented 1 week ago

The default values for all the mentioned settings are given by atomic versions. Thus, structural versions are not present in the list of default hypers at all. You can take a look here: https://github.com/spozdn/pet/blob/main/default_hypers/default_hypers.yaml So, it should be okay (at least on the PET side)

PicoCentauri commented 6 days ago

As I wrote in https://github.com/lab-cosmo/metatrain/pull/271#issuecomment-2202114990 we can add these to the schema and only allow either SCHEDULER_STEP_SIZE or SCHEDULER_STEP_SIZE_ATOMIC, which can be easily achieved using the oneOf keyword.