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Explainable Machine Learning and Deep Learning Models for Predicting TAS2R-Bitter Molecule Interactions
DOI:10.1016/j.jmgm.2025.109187.png)
Abstract
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• Two ML models (TML & GCN) predict bitter molecule-receptor interactions • TML and GCN achieve comparable performance across all evaluation metrics • Models identify molecular features driving specific TAS2R targeting • SHAP analysis reveals feature importance for TML model predictions • GNNExplainer and Grad-CAM provide visual explanations on molecular structure
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