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Interpretable Multitask Deep Learning Models for Odor Perception Based on Molecular Structure
DOI:10.1016/j.crfs.2025.101219.png)
Abstract
En 中文
• Developed an interpretable multitask GNN model for odor prediction • Achieved superior accuracy over single-task and Random Forest models • Model identifies shared molecular features across multiple odor labels • Integrated Gradients revealed key substructures driving odor predictions
Keywords:
Odor prediction
Graph neural network
Olfactory receptor
Explainable AI
Multitask learning
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