In the field of biomedical engineering, predicting Drug-Target Affinities (DTA) is crucial. However, current affinity prediction models are predominantly manually designed, which is a complex, time-consuming process that may not effectively accommodate the diversity and complexity of datasets. To address this challenge, we propose an adaptive learning framework for predicting drug-target affinity, called Adaptive-DTA, which integrates reinforcement learning with graph neural networks to automate the design of affinity prediction models. Adaptive-DTA defines the architecture search space using directed acyclic graphs and employs an reinforcement learning algorithm to guide the architecture search, optimizing parameters based on the entropy of sampled architectures and model performance metrics. Additionally, we enhance efficiency with a two-stage training and validation strategy, incorporating low-fidelity and high-fidelity evaluations. Our framework not only alleviates the challenges associated with manual model design but also significantly improves model performance and generalization. To evaluate the performance of our method, we conducted extensive experiments on DTA benchmark datasets and compared the results with nine state-of-the-art methods. The experimental outcomes demonstrate that our proposed framework outperforms these methods, exhibiting outstanding performance in predicting drug-target affinities. Our innovative approach streamlines the design of affinity prediction model, reduces reliance on manual crafting, and enhances model generalization. Its ability to automatically optimize network architectures represents a major step forward in the automation of computational drug discovery processes.
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