HiF-DTA: Hierarchical Feature Learning Network for Drug-Target Affinity Prediction

Accurate prediction of Drug-Target Affinity (DTA) is crucial for reducing experimental costs and accelerating early screening in computational drug discovery. While sequence-based deep learning methods avoid reliance on costly 3D structures, they still overlook simultaneous modeling of global sequence semantic features and local topological structural features within drugs and proteins, and represent drugs as flat sequences without atomic-level, substructural-level, and molecular-level multi-scale features. We propose HiF-DTA, a hierarchical network that adopts a dual-pathway strategy to extract both global sequence semantic and local topological features from drug and protein sequences, and models drugs multi-scale to learn atomic, substructural, and molecular representations fused via a multi-scale bilinear attention module. Experiments on Davis, KIBA, and Metz datasets show HiF-DTA outperforms state-of-the-art baselines, with ablations confirming the importance of global-local extraction and multi-scale fusion.

MMARD: Improving the Min-Max Optimization Process in Adversarial Robustness Distillation

Adversarial Robustness Distillation (ARD) is a promising task to boost the robustness of small-capacity models with the guidance of the pre-trained robust teacher. The ARD can be summarized as a min-max optimization process, i.e., synthesizing adversarial examples (inner) & training the student (outer). Although competitive robustness performance, existing ARD methods still have issues. In the inner process, the synthetic training examples are far from the teacher's decision boundary leading to important robust information missing. In the outer process, the student model is decoupled from learning natural and robust scenarios, leading to the robustness saturation, i.e., student performance is highly susceptible to customized teacher selection. To tackle these issues, this paper proposes a general Min-Max optimization Adversarial Robustness Distillation (MMARD) method. For the inner process, we introduce the teacher's robust predictions, which drive the training examples closer to the teacher's decision boundary to explore more robust knowledge. For the outer process, we propose a structured information modeling method based on triangular relationships to measure the mutual information of the model in natural and robust scenarios and enhance the model's ability to understand multi-scenario mapping relationships. Experiments show our MMARD achieves state-of-the-art performance on multiple benchmarks. Besides, MMARD is plug-and-play and convenient to combine with existing methods.