37 citations · 92 across the 8 of their papers we have counts for
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cs.LG2022★ 10 cited
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
Jiahan Liu, Chaochao Yan, Yang Yu +4
Retrosynthesis is a major task for drug discovery. It is formulated as a graph-generating problem by many existing approaches. Specifically, these methods firstly identify the reac…
cs.LG2020★ 2 cited
Hierarchical Graph Capsule Network
Jinyu Yang, Peilin Zhao, Yu Rong +4
Graph Neural Networks (GNNs) draw their strength from explicitly modeling the topological information of structured data. However, existing GNNs suffer from limited capability in c…
cs.LG2019★ 3 cited
Re-balancing Variational Autoencoder Loss for Molecule Sequence Generation
Chaochao Yan, Sheng Wang, Jinyu Yang +2
Molecule generation is to design new molecules with specific chemical properties and further to optimize the desired chemical properties. Following previous work, we encode molecul…