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Get rid of LigandOnlyModel? #58

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kaminow opened this issue Apr 18, 2024 · 0 comments
Open

Get rid of LigandOnlyModel? #58

kaminow opened this issue Apr 18, 2024 · 0 comments
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@kaminow
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kaminow commented Apr 18, 2024

The way we have the LigandOnlyModel/GAT model set up is kind of a weird special case of the regular Model. We could probably rework the GAT._get_representation and GAT._get_energy_func methods to work the same way as they do in the structure-based models, and then have the strategy be a ComplexOnlyStrategy, so we only process the one representation. Either way, we should probably move the self.readout call into the representation, since the current representation for GAT outputs an mxn array, where n is the feature dimensionality and m is the number of nodes. This is not the way we have things setup for everything else, where the output of the representation should just be an n-dim vector.

@kaminow kaminow self-assigned this Apr 18, 2024
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