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SMILESGNN: Interpretable Clinical Toxicity Prediction via SMILES-Graph Cross-Attention Fusion

Nguyen, Quang Minh et al.
arXiv (All) · Papers
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machine-learning
Drug toxicity prediction is critical for reducing late-stage attrition in drug discovery, yet remains challenging due to severe class imbalance, scaffold-based generalization, and the clinical need for interpretable predictions. Single-modality approaches-SMILES Transformers or graph neural networks
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