Handle missing labels

[davkovacs]

If there are no energy or forces keys defined it should fail by saying missing keys.

Eventually we should implement handling of missing keys as well.

[gabor1]

Tomorrow you will get users who have no energy data, only force data. So simply not including missing info in the loss function is quite urgent. — Gábor Gabor Csanyi Professor of Molecular Modelling Engineering Laboratory University of Cambridge

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On Tuesday, June 28th, 2022 at 17:58, davkovacs ***@***.***> wrote: If there are no energy or forces keys defined it should fail by saying missing keys. Eventually we should implement handling of missing keys as well. — Reply to this email directly, [view it on GitHub](#1), or [unsubscribe](https://github.com/notifications/unsubscribe-auth/ABIANZ5QPY2EY2NUCUD6RWTVRMOKBANCNFSM52CWFQEQ). You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

[ilyes319]

One can now specify --loss_fn="forces_only" to train on data without energies. We still need to find a solution for mixed missing data, probably some masking scheme.

[ilyes319]

The models should now be able to handle missing labels on specific config type since #22 and #26. @davkovacs @bernstei How important is to support missing labels within the same config types. If it is important, how is it handled in GAP? It would be a per config weighting?

[bernstei]

What do you mean by missing "labels"? Missing quantities like energy/forces/virial ?

[ilyes319]

Yes exactly.

[bernstei]

Per-config weights are supported, and that's how missing data is handled. In GAP I believe that the design matrix construction is not batched, so for every config rows are either added or not depending on what quantities are available.

Per-config weights are done in config_from_atoms() in https://github.com/ACEsuit/mace/blob/develop/mace/data/utils.py. For example line 133 reads a weight from Atoms.info["config_energy_weight"], or sets the weight to 0 if the energy is missing in line 139

[ilyes319]

Perfect, so I think we need to add that to the readme, and close this issue.