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Add warning to training setup #469

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Jun 1, 2020
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Add warning to training setup #469

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13 changes: 13 additions & 0 deletions examples/nnp_training.py
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Original file line number Diff line number Diff line change
Expand Up @@ -15,6 +15,19 @@
.. note::
TorchANI provide tools to run NeuroChem training config file `inputtrain.ipt`.
See: :ref:`neurochem-training`.

.. warning::
The training setup used in this file is configured to reproduce the original research
at `Less is more: Sampling chemical space with active learning`_ as much as possible.
That research was done on a different platform called NeuroChem which has many default
options and technical details different from PyTorch. Some decisions made here
(such as, using NeuroChem's initialization instead of PyTorch's default initialization)
is not because it gives better result, but solely based on reproducing the original
research. This file should not be interpreted as a suggestions to the readers on how
they should setup their models.

.. _`Less is more: Sampling chemical space with active learning`:
https://aip.scitation.org/doi/full/10.1063/1.5023802
"""

###############################################################################
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