57 citations · 267 across the 14 of their papers we have counts for
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cs.LG2022★ 43 cited
Periodic Graph Transformers for Crystal Material Property Prediction
Keqiang Yan, Yi Liu, Yuchao Lin +1
We consider representation learning on periodic graphs encoding crystal materials. Different from regular graphs, periodic graphs consist of a minimum unit cell repeating itself on…
cs.LG2022★ 17 cited
Learning Hierarchical Protein Representations via Complete 3D Graph Networks
Limei Wang, Haoran Liu, Yi Liu +2
We consider representation learning for proteins with 3D structures. We build 3D graphs based on protein structures and develop graph networks to learn their representations. Depen…
cs.LG2022★ 27 cited
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs
Limei Wang, Yi Liu, Yuchao Lin +2
Many real-world data can be modeled as 3D graphs, but learning representations that incorporates 3D information completely and efficiently is challenging. Existing methods either u…