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

TL;DR

ZeroDDI introduces a novel zero-shot prediction method for drug-drug interaction events, leveraging semantic-enhanced representations and dual-modal alignment to detect unseen DDIEs effectively.

Contribution

The paper proposes a new approach combining biological semantic enhancement and dual-modal uniform alignment for zero-shot DDIE prediction, addressing representation and class imbalance challenges.

Findings

ZeroDDI outperforms baseline methods in unseen DDIE detection.

Semantic enhancement improves DDIE representation quality.

Dual-modal alignment mitigates class imbalance issues.

Abstract

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 a 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.