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wengong-jin / hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs
MIT License
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Why does the model select the first motif embedding as the whole molecule embedding? #19

Open goznxn opened 3 years ago

goznxn commented 3 years ago

In the encoder section, after getting all motif embedding, why does the model choose the first motif embedding to construct the molecule embedding?

wengong-jin commented 3 years ago

Hi,

The decoder needs to predict the first motif during decoding, and it is easier to do this by feeding the first motif embedding to the decoder. It is similar to RNNs in machine translation, where the first hidden state is fed to a decoder.

On Fri, Feb 19, 2021 at 10:16 AM Zhenxiang Gao notifications@github.com wrote:

In the encoder section, after getting all motif embedding, why does the model choose the first motif embedding to construct the molecule embedding?

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Nokimann commented 3 years ago

Can the root motif reflect some properties of the entire molecular structure? If we use just the rood motif for regression models, ...