4 papers
Learning Divergence Fields for Shift-Robust Graph Representations
Qitian Wu, Fan Nie, Chenxiao Yang +1
Real-world data generation often involves certain geometries (e.g., graphs) that induce instance-level interdependence. This characteristic makes the generalization of learning mod…
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment
Kaipeng Zeng, Bo yang, Xin Zhao +5
Motivation: Retrosynthesis planning poses a formidable challenge in the organic chemical industry. Single-step retrosynthesis prediction, a crucial step in the planning process, ha…
Graph Out-of-Distribution Generalization via Causal Intervention
Qitian Wu, Fan Nie, Chenxiao Yang +2
Out-of-distribution (OOD) generalization has gained increasing attentions for learning on graphs, as graph neural networks (GNNs) often exhibit performance degradation with distrib…
Supercharging Graph Transformers with Advective Diffusion
Qitian Wu, Chenxiao Yang, Kaipeng Zeng +1
The capability of generalization is a cornerstone for the success of modern learning systems. For non-Euclidean data, e.g., graphs, that particularly involves topological structure…