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cs.LG2025
MagicDock: Toward Docking-oriented De Novo Ligand Design via Gradient Inversion
Zekai Chen, Xunkai Li, Sirui Zhang +6
De novo ligand design is a fundamental task that seeks to generate protein or molecule candidates that can effectively dock with protein receptors and achieve strong binding affini…
cs.LG2025
When LLM Agents Meet Graph Optimization: An Automated Data Quality Improvement Approach
Zhihan Zhang, Xunkai Li, Yilong Zuo +5
Text-attributed graphs (TAGs) have become a key form of graph-structured data in modern data management and analytics, combining structural relationships with rich textual semantic…
cs.LG2025
Rethinking Graph Out-Of-Distribution Generalization: A Learnable Random Walk Perspective
Henan Sun, Xunkai Li, Lei Zhu +4
Out-Of-Distribution (OOD) generalization has gained increasing attentions for machine learning on graphs, as graph neural networks (GNNs) often exhibit performance degradation unde…