ZeroDDI: A Zero-Shot Drug-Drug Interaction Event Prediction Method with Semantic Enhanced Learning and Dual-modal Uniform Alignment

ZeroDDI: A Zero-Shot Drug-Drug Interaction Event Prediction Method with Semantic Enhanced Learning and Dual-modal Uniform Alignment

Ziyan Wang, Zhankun Xiong, Feng Huang, Xuan Liu, Wen Zhang

Proceedings of the Thirty-Third International Joint Conference on Artificial Intelligence
Main Track. Pages 6071-6079. https://doi.org/10.24963/ijcai.2024/671

Drug-drug interactions (DDIs) can result in various pharmacological changes, which can be categorized into different classes known as DDI events (DDIEs). In recent years, previously unobserved/unseen DDIEs have been emerging, posing a new classification task when unseen classes have no labelled instances in the training stage, which is formulated as a zero-shot DDIE prediction (ZS-DDIE) task. However, existing computational methods are not directly applicable to ZS-DDIE, which has two primary challenges: obtaining suitable DDIE representations and handling the class imbalance issue. To overcome these challenges, we propose a novel method named ZeroDDI for the ZS-DDIE task. Specifically, we design a biological semantic enhanced DDIE representation learning module, which emphasizes the key biological semantics and distills discriminative molecular substructure-related semantics for DDIE representation learning. Furthermore, we propose a dual-modal uniform alignment strategy to distribute drug pair representations and DDIE semantic representations uniformly in unit sphere and align the matched ones, which can mitigate the issue of class imbalance. Extensive experiments showed that ZeroDDI surpasses the baselines and indicate that it is a promising tool for detecting unseen DDIEs. Our code has been released in https://github.com/wzy-Sarah/ZeroDDI.
Keywords:
Multidisciplinary Topics and Applications: MTA: Bioinformatics
Multidisciplinary Topics and Applications: MTA: Health and medicine