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q-bio.QM2022★ 5 cited
Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs
Rui Jiao, Jiaqi Han, Wenbing Huang +2
Pretraining molecular representation models without labels is fundamental to various applications. Conventional methods mainly process 2D molecular graphs and focus solely on 2D ta…
q-bio.QM2020★ 35 cited
Multi-View Graph Neural Networks for Molecular Property Prediction
Hehuan Ma, Yatao Bian, Yu Rong +5
The crux of molecular property prediction is to generate meaningful representations of the molecules. One promising route is to exploit the molecular graph structure through Graph…