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cs.LG2026
RetroGEF: Dynamic Graph Edit Flow for Single-Step Retrosynthesis
Xiaozhuang Song, Xuemin Chen, Xinjian Zhao +2
Retrosynthesis enables the discovery of viable synthetic routes to target molecules. It plays a central role in modern drug discovery and materials design. Retrosynthesis involves…
cs.LG2024
Enhancing Graph Self-Supervised Learning with Graph Interplay
Xinjian Zhao, Wei Pang, Xiangru Jian +3
Graph self-supervised learning (GSSL) has emerged as a compelling framework for extracting informative representations from graph-structured data without extensive reliance on labe…
cs.LG2024
Rethinking Spectral Augmentation for Contrast-based Graph Self-Supervised Learning
Xiangru Jian, Xinjian Zhao, Wei Pang +4
The recent surge in contrast-based graph self-supervised learning has prominently featured an intensified exploration of spectral cues. Spectral augmentation, which involves modify…