brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics

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A way to choose regularization parameters automatically?

tamaswells opened this issue · comments

I don't know the order of magnitude of RMSE before training. So I need to tune the regularization paramerters via trial-and-error Is there a way o choose regularization parameters automatically? Many thanks.

Perhaps, the regularization parameters could be determined automatically by the RMSE (weighted sum of the energy, force, and virial RMSEs) on-the-fly. It is under testing. Thanks.

done in #358