Question about transform.RemoveOffsets

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SchNetPack - Deep Neural Networks for Atomistic Systems

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Question about transform.RemoveOffsets #642

Closed MasterLucas closed 3 months ago

MasterLucas commented 3 months ago

Dear Sir/ Madam,

I have a question about the parameters passed to the RemoveOffsets subclass. When I set remove_mean = True, will this affect the model's energy prediction, or is it just to help train the model more smoothly? In other words, would the mean of energies be "subtracted" from the code energies, such that the predicted energies would be something like E_pred = E_code - E_mean?

Yours sincerely,

Lucas Bandeira

jnsLs commented 3 months ago

Dear Lucas,

you can find the answers to your question in our tutorials. https://schnetpack.readthedocs.io/en/latest/tutorials/tutorial_02_qm9.html

Best, Jonas

MasterLucas commented 3 months ago

Dear Jonas,

Thank you very much for the link. I had overlooked this paragraph in the tutorial.

Best regards,

Lucas Bandeira