新方法提升分子气味预测准确率,解决特征复杂与标签不平衡问题。
Molecular Odor Prediction with Harmonic Modulated Feature Mapping and Chemically-Informed Loss
- 通过频率调制和特征重要性学习,自适应调整分子特征贡献。
- 在多个模型上显著提升预测精度,尤其改善少数气味类别的识别效果。
- 适合药物设计、环境监测等需要精准气味预测的化学领域应用。
分子气味预测在化学、制药和环境科学等领域具有广泛应用前景,可加速新材料设计并提升环境监测能力。然而现有方法面临两大挑战:一是目标函数不平滑且特征维度混杂;二是数据集存在严重标签不平衡,影响模型训练,尤其是少数类别学习。为此,本文提出一种新型特征映射方法和分子集成优化损失函数。通过引入特征重要性学习与频率调制,模型可自适应调整各特征贡献,有效捕捉分子结构与气味描述符之间的复杂关系。该特征映射在保持特征独立性的同时,提升模型对分子特征的利用效率。此外,所提损失函数动态调整标签权重,增强结构一致性并强化标签相关性,有效缓解数据不平衡与标签共现问题。实验表明,该方法在多种深度学习模型上显著提升分子气味预测准确性,展现出在分子结构表征与化学生物信息学中的巨大潜力。
原文摘要 · Abstract (English)
Molecular odor prediction has great potential across diverse fields such as chemistry, pharmaceuticals, and environmental science, enabling the rapid design of new materials and enhancing environmental monitoring. However, current methods face two main challenges: First, existing models struggle with non-smooth objective functions and the complexity of mixed feature dimensions; Second, datasets suffer from severe label imbalance, which hampers model training, particularly in learning minority class labels. To address these issues, we introduce a novel feature mapping method and a molecular ensemble optimization loss function. By incorporating feature importance learning and frequency modulation, our model adaptively adjusts the contribution of each feature, efficiently capturing the intricate relationship between molecular structures and odor descriptors. Our feature mapping preserves feature independence while enhancing the model's efficiency in utilizing molecular features through frequency modulation. Furthermore, the proposed loss function dynamically adjusts label weights, improves structural consistency, and strengthens label correlations, effectively addressing data imbalance and label co-occurrence challenges. Experimental results show that our method significantly can improves the accuracy of molecular odor prediction across various deep learning models, demonstrating its promising potential in molecular structure representation and chemoinformatics.
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