Contrastive Meta-Learning for Drug-Target Binding Affinity Prediction

Abstract

Effective drug-target binding affinity (DTA) prediction is essential for drug discovery and development. The development of machine learning techniques considerably advances it. However, the cold-start problems in DTA prediction are still under-explored, which significantly degrades prediction performances on novel drugs and novel targets. In this paper, we propose a contrastive meta-learning (CML) framework to address these issues. We define drug-anchored tasks and target-anchored tasks, which enables the employment of meta-learning to accumulate common knowledge from various tasks so as to adapt to new tasks faster and better. Besides, we utilize a task inequality loss to measure task disparities and enhance model sensitivities to new tasks. We also propose a contrastive learning block (CLB) to explore correlations among drug-target pairs across tasks, which facilitates DTA prediction performance improvements. We compare CML with various baselines on two benchmarks and comparison results show that CML outperforms or achieves competitive results to its competitors.