search

wengong-jin / hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs
MIT License
375 stars 109 forks source link

What is the technical differences between the models in ./generation/poly_hgraph and /hgraph? #10

Open WhatAShot opened 4 years ago

WhatAShot commented 4 years ago

What is the technical differences between the models in ./generation/poly_hgraph and /hgraph?

wengong-jin commented 4 years ago

Hi,

The generation folder is for polymer generation. It does not have attention layers between the encoder and decoder. The root /hgraph/ is for graph-to-graph translation (for lead optimization). The model contains attention layers between the encoder and decoder.