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object-oriented handling of heterograph without subclassing #13

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yuanqing-wang opened this issue May 26, 2020 · 0 comments
Open

object-oriented handling of heterograph without subclassing #13

yuanqing-wang opened this issue May 26, 2020 · 0 comments
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https://discuss.dgl.ai/t/subclass-dgl-heterograph/997/3

Subclassing dgl.DGLHeteroGraph is not recommended. For now, I will simply put heterographs as attributes of espaloma.HeterogeneousGraph and thereby enabling message passing by grammar like:

g = espaloma.HeterogeneousGraph(...)
GN = espaloma.nn.SomeModel
GN(g._graph)

since modification of DGLHeterograph could be in-place.

The reasoning behind this is to make parametrization and energy evaluation semantics simpler.
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