Multi-Hierarchical Fine-Grained Feature Mapping Driven by Feature Contributions for Molecular Odor Prediction
Multi-Hierarchical Fine-Grained Feature Mapping Driven by Feature Contributions for Molecular Odor Prediction
Hongxin Xie, Jiande Sun, Fanfu Xue, Zifei Han, Shanshan Feng, Qi Chen
Proceedings of the Thirty-Fourth International Joint Conference on Artificial Intelligence
AI4Tech: AI Enabling Technologies. Pages 9411-9419.
https://doi.org/10.24963/ijcai.2025/1046
Molecular odor prediction involves using a molecule's structure to estimate its odor. While accurate prediction remains challenging, AI models can suggest potential odors. Existing methods, however, often rely on basic descriptors or handcrafted fingerprints, which lack expressive power and hinder effective learning. Furthermore, these methods suffer from severe class imbalance, limiting the training effectiveness of AI models. To address these challenges, we propose a Feature Contribution-driven Hierarchical Multi-Feature Mapping Network (HMFNet). Specifically, we introduce a fine-grained, Local Multi-Hierarchy Feature Extraction module (LMFE) that performs deep feature extraction at the atomic level, capturing detailed features crucial for odor prediction. To enhance the extraction of discriminative atomic features, we integrate a Harmonic Modulated Feature Mapping (HMFM). This module dynamically learns feature importance and frequency modulation, improving the model's capability to capture relevant patterns. Additionally, a Global Multi-Hierarchy Feature Extraction module (GMFE) is designed to learn global features from the molecular graph topology, enabling the model to fully leverage global information and enhance its discriminative power for odor prediction. To further mitigate the issue of class imbalance, we propose a Chemically-Informed Loss (CIL). Experimental results demonstrate that our approach significantly improves performance across various deep learning models, highlighting its potential to advance molecular structure representation and accelerate the development of AI-driven technologies.
Keywords:
Advanced AI4Tech: Multimodal AI4Tech
Advanced AI4Tech: Deep AI4Tech
Advanced AI4Tech: Other advances
Emerging AI4Tech: Emerging AI4Tech areas
