diff --git a/examples/nnp_training.py b/examples/nnp_training.py index 970f30585..588817a9f 100644 --- a/examples/nnp_training.py +++ b/examples/nnp_training.py @@ -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 """ ###############################################################################