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ProbeMatchDTI: Probe-Driven Multi-Scale Biochemical Pattern Matching for Drug-Target Interaction Prediction

arXiv · AI, language, vision and robotics · article · Sep 2, 2026 · UTC

Drug-target interaction (DTI) prediction is an important task in AI-driven drug discovery. Although recent biochemical representation learning methods have improved DTI prediction, their passive feature aggregation tends to favor dominant molecular patterns while suppressing weak yet binding-relevant signals, such as functional groups and residue-context patterns, limiting the modeling of multi-scale biochemical correspondences. To address this issue, we propose ProbeMatchDTI, a pattern-probe-driven framework comprising IterProbe and BindingProbe. IterProbe explicitly retains contextual states

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