通过原子级联合图精炼,提升复杂药物相互作用预测的准确性和鲁棒性。
MolBridge: Atom-Level Joint Graph Refinement for Robust Drug-Drug Interaction Event Prediction
- 构建药物对原子级联合图,显式建模跨分子原子交互
- 在两个基准数据集上优于现有方法,尤其在长尾和归纳场景表现更优
- 适用于需要高精度与机制可解释性的药物研发与安全评估
药物联用虽具治疗优势,但存在不良药物相互作用(DDI)风险,尤其在复杂分子结构下。精准预测需捕捉细粒度的药物间关系,这对酶介导竞争等代谢机制建模至关重要。现有方法多依赖孤立药物表征,未能显式建模原子级跨分子交互,限制了在多样化分子复杂度和DDI类型分布下的表现。为此,我们提出MolBridge,一种原子级联合图精炼框架,通过整合药物对的原子结构构建联合图,实现药物间关联的直接建模。联合图设置中的核心挑战是远距离原子依赖建模导致的信息过平滑。为此,我们引入结构一致性模块,迭代精炼节点特征的同时保留全局结构上下文。该设计使MolBridge能有效学习局部与全局交互模式,在两个基准数据集上的实验表明其性能持续优于最先进方法,尤其在长尾与归纳场景中表现优异。结果证明细粒度图精炼能显著提升DDI事件预测的准确性、鲁棒性与机制可解释性。本工作推动了网络挖掘与内容分析领域在药物相互作用网络挖掘与分析方面的发展。
原文摘要 · Abstract (English)
Drug combinations offer therapeutic benefits but also carry the risk of adverse drug-drug interactions (DDIs), especially under complex molecular structures. Accurate DDI event prediction requires capturing fine-grained inter-drug relationships, which are critical for modeling metabolic mechanisms such as enzyme-mediated competition. However, existing approaches typically rely on isolated drug representations and fail to explicitly model atom-level cross-molecular interactions, limiting their effectiveness across diverse molecular complexities and DDI type distributions. To address these limitations, we propose MolBridge, a novel atom-level joint graph refinement framework for robust DDI event prediction. MolBridge constructs a joint graph that integrates atomic structures of drug pairs, enabling direct modeling of inter-drug associations. A central challenge in such joint graph settings is the potential loss of information caused by over-smoothing when modeling long-range atomic dependencies. To overcome this, we introduce a structure consistency module that iteratively refines node features while preserving the global structural context. This joint design allows MolBridge to effectively learn both local and global interaction outperforms state-of-the-art baselines, achieving superior performance across long-tail and inductive scenarios. patterns, yielding robust representations across both frequent and rare DDI types. Extensive experiments on two benchmark datasets show that MolBridge consistently. These results demonstrate the advantages of fine-grained graph refinement in improving the accuracy, robustness, and mechanistic interpretability of DDI event prediction.This work contributes to Web Mining and Content Analysis by developing graph-based methods for mining and analyzing drug-drug interaction networks.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。