MGKAN: Predicting Asymmetric Drug-Drug Interactions via a Multimodal Graph Kolmogorov-Arnold Network
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arXiv
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| Hauptverfasser: | , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866908807499612160 |
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| author | Fan, Kunyi Chen, Mengjie Li, Longlong Qu, Cunquan |
| author_facet | Fan, Kunyi Chen, Mengjie Li, Longlong Qu, Cunquan |
| contents | Predicting drug-drug interactions (DDIs) is essential for safe pharmacological treatments. Previous graph neural network (GNN) models leverage molecular structures and interaction networks but mostly rely on linear aggregation and symmetric assumptions, limiting their ability to capture nonlinear and heterogeneous patterns. We propose MGKAN, a Graph Kolmogorov-Arnold Network that introduces learnable basis functions into asymmetric DDI prediction. MGKAN replaces conventional MLP transformations with KAN-driven basis functions, enabling more expressive and nonlinear modeling of drug relationships. To capture pharmacological dependencies, MGKAN integrates three network views-an asymmetric DDI network, a co-interaction network, and a biochemical similarity network-with role-specific embeddings to preserve directional semantics. A fusion module combines linear attention and nonlinear transformation to enhance representational capacity. On two benchmark datasets, MGKAN outperforms seven state-of-the-art baselines. Ablation studies and case studies confirm its predictive accuracy and effectiveness in modeling directional drug effects. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_01751 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | MGKAN: Predicting Asymmetric Drug-Drug Interactions via a Multimodal Graph Kolmogorov-Arnold Network Fan, Kunyi Chen, Mengjie Li, Longlong Qu, Cunquan Machine Learning Quantitative Methods Predicting drug-drug interactions (DDIs) is essential for safe pharmacological treatments. Previous graph neural network (GNN) models leverage molecular structures and interaction networks but mostly rely on linear aggregation and symmetric assumptions, limiting their ability to capture nonlinear and heterogeneous patterns. We propose MGKAN, a Graph Kolmogorov-Arnold Network that introduces learnable basis functions into asymmetric DDI prediction. MGKAN replaces conventional MLP transformations with KAN-driven basis functions, enabling more expressive and nonlinear modeling of drug relationships. To capture pharmacological dependencies, MGKAN integrates three network views-an asymmetric DDI network, a co-interaction network, and a biochemical similarity network-with role-specific embeddings to preserve directional semantics. A fusion module combines linear attention and nonlinear transformation to enhance representational capacity. On two benchmark datasets, MGKAN outperforms seven state-of-the-art baselines. Ablation studies and case studies confirm its predictive accuracy and effectiveness in modeling directional drug effects. |
| title | MGKAN: Predicting Asymmetric Drug-Drug Interactions via a Multimodal Graph Kolmogorov-Arnold Network |
| topic | Machine Learning Quantitative Methods |
| url | https://arxiv.org/abs/2602.01751 |