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pet documentation clarificaton #268

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15 changes: 13 additions & 2 deletions docs/src/architectures/pet.rst
Original file line number Diff line number Diff line change
Expand Up @@ -6,8 +6,8 @@ PET
.. warning::

The metatrain interface to PET is **experimental**. You should not use it for
anything important. You can also fit PET from `here
<https://spozdn.github.io/pet/train_model.html>`_.
anything important. You can also fit PET using native scripts (not experimental)
from `here <https://spozdn.github.io/pet/train_model.html>`_.


Installation
Expand Down Expand Up @@ -121,6 +121,17 @@ suffice. However, for particularly large datasets, increasing ``step_size`` may
necessary to ensure complete convergence. The hyperparameter controlling the
``step_size`` of the StepLR learning rate scheduler is called ``SCHEDULER_STEP_SIZE``.

It is worth noting that the default ``step_size`` is quite large. Thus, it is normal
if, when fitting on V100, which is quite slow, there is no event of lr rate decrease
during the first day or even during a couple of days. In addition, for some datasets,
the fitting might take longer than for others (related to inhomogeneous densities),
which can further postpone the first event of lr decrease.

The discussed convergence above, especially in terms of the total duration of fitting,
should preferably be checked on log-log plots showing how the validation error depends
on the epoch number. The raw log values are typically hard to extract useful insights
from.

For hyperparameters like ``SCHEDULER_STEP_SIZE``, ``EPOCH_NUM``, ``BATCH_SIZE``, and
``EPOCHS_WARMUP``, either normal or atomic versions can be specified.
``SCHEDULER_STEP_SIZE`` was discussed above; ``EPOCH_NUM`` represents the total number
Expand Down
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