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Only plot head-specific test set in results for multihead models#1445

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joehart2001 wants to merge 2 commits intoACEsuit:mainfrom
joehart2001:multihead-eval
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Only plot head-specific test set in results for multihead models#1445
joehart2001 wants to merge 2 commits intoACEsuit:mainfrom
joehart2001:multihead-eval

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@joehart2001 joehart2001 commented Apr 22, 2026

Issue:
When training a multi-head model, all heads' test sets are plotted on every head's results panel. For a 3-head
model, each panel shows test data from all 3 heads (each evaluated with its own readout), all labelled "Test".
This has two consequences:

  • The relevant per-head test scatter is obscured by test data from other heads
  • When heads span different energy/force ranges, the axes are forced to accommodate all heads' ranges, reducing resolution on the head of interest

Solution:

  • run_train.py: Label each test set with its head name before passing to the plotter
  • visualise_train.py: only plot the test data for the current head + add the head name to the legend label

Testing

  • 2 epochs with: single head, multihead, naive FT, mutlihead FT

  • Multihead before (3 heads) (cropped out training plots as not relevant here):

mutlihead_plotting_before
  • Multihead after:
mutlihead_plotting_after

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