2 papers
cs.LG2025
Unified Molecule Pre-training with Flexible 2D and 3D Modalities: Single and Paired Modality Integration
Tengwei Song, Min Wu, Yuan Fang
Molecular representation learning plays a crucial role in advancing applications such as drug discovery and material design. Existing work leverages 2D and 3D modalities of molecul…
cs.LG2024
On the Probability of Necessity and Sufficiency of Explaining Graph Neural Networks: A Lower Bound Optimization Approach
Ruichu Cai, Yuxuan Zhu, Xuexin Chen +4
The explainability of Graph Neural Networks (GNNs) is critical to various GNN applications, yet it remains a significant challenge. A convincing explanation should be both necessar…