Extrapolation task

[PanKartophan]

Hello,
I have a dataset of small metal nanoparticles (with one sorbed non-metal atom on surface) of size 10-80 atoms with calculated relaxed energy as a target. I.e. Y-Me_x systems, Y = non-metal atom, Me = metal atom, x = 10-80.
I want to train Allegro model using this data to predict relaxed energy of nanoparticles of larger size (> 200 atoms). I.e. for Y-Me_x, x > 200.
How could I solve this problem? Are there any important parameters/scalers in config-file connected with described task?