用高阶信息传递提升糖链表示学习,性能达新标杆。
Higher-Order Message Passing for Glycan Representation Learning
- 基于组合复形设计高阶消息传递机制,捕捉糖链非线性结构
- 在GlycanML基准上实现新最优性能,显著提升预测精度
- 适合计算糖生物学、药物设计领域研究者参考
糖链是结构最复杂的生物序列,由单糖构成非线性序列,作为翻译后修饰调节蛋白质的结构、功能与相互作用。由于其多样性和复杂性,当前对糖链性质与功能的预测模型仍不充分。图神经网络(GNN)通过迭代聚合邻接节点信息,利用图中连接与关系信息学习节点、边及整体图的有效表示,适用于链接预测或图分类任务。本文提出一种基于组合复形与高阶消息传递的新模型架构,将糖链结构特征提取至潜在空间表示。该架构在改进的GlycanML基准套件上进行评估,达到新的状态领先性能。我们相信这些改进将推动计算糖科学的发展,并揭示糖链在生物学中的作用。
原文摘要 · Abstract (English)
Glycans are the most complex biological sequence, with monosaccharides forming extended, non-linear sequences. As post-translational modifications, they modulate protein structure, function, and interactions. Due to their diversity and complexity, predictive models of glycan properties and functions are still insufficient. Graph Neural Networks (GNNs) are deep learning models designed to process and analyze graph-structured data. These architectures leverage the connectivity and relational information in graphs to learn effective representations of nodes, edges, and entire graphs. Iteratively aggregating information from neighboring nodes, GNNs capture complex patterns within graph data, making them particularly well-suited for tasks such as link prediction or graph classification across domains. This work presents a new model architecture based on combinatorial complexes and higher-order message passing to extract features from glycan structures into a latent space representation. The architecture is evaluated on an improved GlycanML benchmark suite, establishing a new state-of-the-art performance. We envision that these improvements will spur further advances in computational glycosciences and reveal the roles of glycans in biology.
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