need to be able to specify what head is used for _prediction_ with a multihead model

[bernstei]

Whether this is best done at the time of fitting (by masking out the pretrained head) or when creating the MACECalculator, there needs to be some way to clearly specify which head is used for prediction. The former is perhaps better for the use case of stabilizing fine tuning, but the latter is a bit more general

[gabor1]

It might be interesting to always use the latter (but it should default to the new head), because one would be interested in checking the stability of the new model on the entire periodic table. This also needs to have the elements not in the new training set to be dropped only for the new head.

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-- Gábor Gábor Csányi Professor of Molecular Modelling Engineering Laboratory, University of Cambridge Pembroke College Cambridge Pembroke College supports CARA. A Lifeline to Academics at Risk. http://www.cara.ngo/ On 23 Apr 2024, at 19:51, bernstei ***@***.***> wrote: Whether this is best done at the time of fitting (by masking out the pretrained head) or when creating the MACECalculator, there needs to be some way to clearly specify which head is used for prediction. The former is perhaps better for the use case of stabilizing fine tuning, but the latter is a bit more general — Reply to this email directly, view it on GitHub<#390>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/ABIANZ7OYHCAIJIK2BWIMY3Y62UTZAVCNFSM6AAAAABGVPWMU6VHI2DSMVQWIX3LMV43ASLTON2WKOZSGI2TSNJVHA4DMMY>. You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>