Moyu Tang

Junxiao Kong, Chupei Tang, Di Wang et al.

Accurate prediction of drug-target binding affinity accelerates drug discovery by prioritizing compounds for experimental validation. Current methods face three limitations: sequence-based approaches discard spatial geometric constraints, structure-based methods fail to exploit hydrogen bond features, and conventional loss functions neglect prediction-target correlation, a key factor for identifying high-affinity compounds in virtual screening. We developed HBGSA (Hydrogen Bond Graph with Self-Attention), a 3.06M-parameter model that encodes hydrogen bond spatial features. HBGSA uses graph neural networks to model hydrogen bond spatial topology with self-attention enhancement and Pearson correlation loss. Experimental results on PDBbind Core Set and CSAR-HiQ dataset demonstrate that HBGSA outperforms baseline methods with strong generalization capability. Ablation studies confirm the effectiveness of hydrogen bond modeling and Pearson correlation loss.

Chupei Tang, Junxiao Kong, Moyu Tang et al.

Motivation: Peptide-protein interactions (PepPIs) are central to cellular regulation and peptide therapeutics, but experimental characterization remains too slow for large-scale screening. Existing methods usually emphasize either interaction prediction or peptide generation, leaving candidate prioritization, residue-level interpretation, and target-conditioned expansion insufficiently integrated. Results: We present an integrated framework for early-stage peptide screening that combines a partner-aware prediction and localization model (ConGA-PepPI) with a target-conditioned generative model (TC-PepGen). ConGA-PepPI uses asymmetric encoding, bidirectional cross-attention, and progressive transfer from pair prediction to binding-site localization, while TC-PepGen preserves target information throughout autoregressive decoding via layerwise conditioning. In five-fold cross-validation, ConGA-PepPI achieved 0.839 accuracy and 0.921 AUROC, with binding-site AUPR values of 0.601 on the protein side and 0.950 on the peptide side, and remained competitive on external benchmarks. Under a controlled length-conditioned benchmark, 40.39% of TC-PepGen peptides exceeded native templates in AlphaFold 3 ipTM, and unconstrained generation retained evidence of target-conditioned signal.

Moyu Tang, Chupei Tang, Junxiao Kong et al.

Automated medical report generation, MRG, holds substantial value for alleviating radiologist workload and enhancing diagnostic efficiency. However, mainstream approaches typically treat diverse chest abnormalities as isolated classification targets. This paradigm often overlooks inherent disease co-occurrences and struggles to translate medical topological structures into explicit data correlations, constraining the model's reasoning capacity on complex or subtle lesions. To address this, we propose a Graph-Augmented Dual-Stream Medical Report Generation with Topological Internalization, GDMRG. Our framework introduces a Topological Knowledge Internalization module, TKI, which leverages a Graph Convolutional Network, GCN, to generate an explicit parameterized weight matrix based on global disease co-occurrence priors. This facilitates efficient topological knowledge injection without relying on external retrieval mechanisms. Building upon this, we construct a dual-stream classification system: the main branch generates discrete diagnostic prompts under topological constraints, while the auxiliary branch employs an asymmetric optimization strategy to dynamically calibrate decision boundaries for highly imbalanced samples. Concurrently, to establish a logical closed loop between diagnosis and visual grounding, we design a diagnostic-driven Diagnosis-Guided Spatial Attention, DGSA, that utilizes high-dimensional clinical semantics to recalibrate the visual encoder, mitigating feature hallucinations. Comprehensive experiments on the MIMIC-CXR dataset demonstrate that GDMRG achieves competitive clinical efficacy, CE, while maintaining natural language fluency. Furthermore, our model exhibits robust zero-shot generalization on the IU X-Ray dataset. In summary, this work presents an integrated and interpretable paradigm for medical report generation.

Di Wang, Chupei Tang, Junxiao Kong et al.

Cancer survival prediction from multi-omics data remains challenging because prognostic signals are high-dimensional, heterogeneous, and distributed across interacting genes and pathways. We propose PathMoG, a pathway-centric modular graph neural network for multi-omics survival prediction. PathMoG reorganizes genome-scale inputs into 354 KEGG-informed pathway modules, introduces a Hierarchical Omics Modulation module to condition gene-expression representations on mutation, copy number variation, pathway, and clinical context, and uses dual-level attention to capture both intra-pathway driver signals and inter-pathway clinical relevance. We evaluated PathMoG on 5,650 patients across 10 TCGA cancer types and observed consistent improvements over representative survival baselines. The framework further provides gene-level, pathway-level, and patient-level interpretability, supporting biologically grounded and clinically relevant risk stratification.