Add support for customizable interaction graph in SchNet model
#5919
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hatemhelal
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@@ Coverage Diff @@
## master #5919 +/- ##
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+ Coverage 84.41% 84.44% +0.02%
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Files 351 349 -2
Lines 19524 19511 -13
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+ Misses 3042 3035 -7
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rusty1s
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hatemhelal
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JakubPietrakIntel
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…-team#5919) This introduces a new `interaction_graph` arg that defaults to `radius_graph` to allow callers to customize how interatomic edges are defined in the `SchNet` architecture. This removes the support that was added for pre-computed edges in pyg-team#5401 so also updated the example to reflect this change. Co-authored-by: rusty1s <matthias.fey@tu-dortmund.de>
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This introduces a new
interaction_grapharg that defaults toradius_graphto allow callers to customize how interatomic edges are defined in theSchNetarchitecture.This removes the support that was added for pre-computed edges in #5401 so also updated the example to reflect this change.