arXiv:2605.14327cs.LGcs.AI2026-05

提出可复用的多模态融合模块,提升未知药物交互预测性能

AIM-DDI: A Model-Agnostic Multimodal Integration Module for Drug-Drug Interaction Prediction

论文配图:AIM-DDI: A Model-Agnostic Multimodal Integration Module for Drug-Drug Interaction Prediction
图 1 · 摘自论文原文
  • 将药物结构、化学、语义信息统一为共享空间的令牌进行融合
  • 在未见药物对上性能显著提升,尤其在双未见场景下增益最大
  • 模块与模型解耦,可通用适配多种药物相互作用预测架构

药物-药物相互作用(DDI)预测是计算生物医学中的关键任务,因联合用药可能引发严重副作用和临床风险。主要挑战在于未见药物泛化,即需预测训练中未出现的药物组合。尽管多模态DDI模型利用多样化的药物信息,其融合机制通常依赖特定预测架构,限制了跨模型复用。为此,我们提出AIM-DDI,一种架构无关的多模态集成模块,将异构模态信息表示为共享潜在空间中的令牌,并通过统一融合模块建模模态令牌间的依赖关系。该设计实现结构、化学与语义药物信号在不同DDI预测架构间的模型无关集成。在多种模型与基于DrugBank的设置下广泛评估显示,AIM-DDI持续提升预测性能,在最困难的双未见场景(测试对中两药均未在训练中出现)下取得最强增益。结果表明,将多模态集成作为可复用模块而非模型特异性组件,是提升未见药物DDI预测鲁棒性的有效策略。

原文摘要 · Abstract (English)

Drug-drug interaction (DDI) prediction is a critical task in computational biomedicine, as adverse interactions between co-administered drugs can cause severe side effects and clinical risks. A key challenge is unseen-drug generalization, where interactions must be predicted for drugs not observed during training. Although multimodal DDI models exploit diverse drug-related information, their fusion mechanisms are often tied to specific prediction architectures, limiting their reuse across models. To address this, we propose AIM-DDI, an architecture-independent multimodal integration module that represents heterogeneous modality information as tokens in a shared latent space. By modeling dependencies across modality tokens through a unified fusion module, AIM-DDI enables model-agnostic integration of structural, chemical, and semantic drug signals across different DDI prediction architectures. Extensive evaluations across diverse DDI models and DrugBank-based settings show that AIM-DDI consistently improves prediction performance, with the strongest gains under the most challenging both-unseen setting where neither drug in a test pair is observed during training. These results suggest that treating multimodal integration as a reusable module, rather than a model-specific fusion component, is an effective strategy for robust unseen-drug DDI prediction.

药物相互作用多模态融合模型泛化可复用模块

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