Prediction of drug-target interactions (DTIs) is a crucial step in drug discovery, and deep learning methods have shown great promise in various DTI datasets. However, existing approaches still face several challenges, including limited labeled data, hidden bias issue, and a lack of generalization ability to out-of-domain data. These challenges hinder the model's capacity to learn truly informative interaction features, leading to shortcut learning and inferior predictive performance on novel drug-target pairs. To address these issues, we propose MlanDTI, a semi-supervised domain adaptive multilevel attention network (Mlan) for DTI prediction. We utilize two pre-trained BERT models to acquire bidirectional representations enriched with information from unlabeled data. Additionally, we introduce a Multilevel attention mechanism, enabling the model to learn domain-invariant drug-target interactions at different hierarchical levels. Moreover, we present a simple yet effective semi-supervised pseudo-labeling method to further enhance our model's predictive ability in cross-domain scenarios. Experiments on four datasets show that MlanDTI achieves state-of-the-art performances over other methods in inter-domain settings and outperforms all other approaches in cross-domain settings.

Multilevel Attention Network with Semi-supervised Domain Adaptation for Drug-Target Prediction

Main track - Applications

technical paper

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The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. 

ZhouSan Xie

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Multilevel Attention Network with Semi-supervised Domain Adaptation for Drug-Target Prediction

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