281 citations · 455 across the 11 of their papers we have counts for
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physics.chem-ph2021★ 4 cited
Graph Self-Supervised Learning for Optoelectronic Properties of Organic Semiconductors
Zaixi Zhang, Qi Liu, Shengyu Zhang +3
The search for new high-performance organic semiconducting molecules is challenging due to the vastness of the chemical space, machine learning methods, particularly deep learning…
cs.LG2021
ProtGNN: Towards Self-Explaining Graph Neural Networks
Zaixi Zhang, Qi Liu, Hao Wang +2
Despite the recent progress in Graph Neural Networks (GNNs), it remains challenging to explain the predictions made by GNNs. Existing explanation methods mainly focus on post-hoc e…
q-bio.QM2021★ 44 cited
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction
Zaixi Zhang, Qi Liu, Hao Wang +2
Predicting molecular properties with data-driven methods has drawn much attention in recent years. Particularly, Graph Neural Networks (GNNs) have demonstrated remarkable success i…