arXiv:2604.01365physics.chem-phcs.LG2026-04被引 1

融合分子结构与嗅觉感知,用三支柱模型精准预测气味强度。

VIANA: character Value-enhanced Intensity Assessment via domain-informed Neural Architecture

  • 构建三支柱框架:分子拓扑、气味特征值、剂量-反应规律
  • 峰值R²达0.996,测试均方误差仅0.19,超越基线模型
  • 适合气味数字化、香料研发及感官科学领域研究者

预测气味物质的感知强度在感官科学中仍具挑战,因其响应行为复杂且非线性,分子结构与人类感知关联困难。本文提出VIANA,一种融合结构图论、特征值嵌入与现象学行为的三支柱框架。该方法系统整合三个领域知识:通过图卷积网络(GCNs)建模分子结构,利用主嗅觉地图(POM)嵌入刻画语义气味特征值,结合希尔定律(Hill's law)模拟生物剂量-反应逻辑。研究表明知识迁移并非越多越好,原始语义数据会导致模型信息过载;通过主成分分析(PCA)提取95%最具影响力语义方差后,实现更优信号提炼。结果表明,三者融合显著优于纯结构模型,VIANA达到最高R²=0.996,测试均方误差(MSE)为0.19,有效捕捉嗅觉饱和上限、检测阈值敏感性及气味特征表达细微差异,提供贴近人类嗅觉体验的领域化数字模拟。该研究为数字嗅觉提供了坚实框架,弥合分子信息学与感官感知间的鸿沟。

原文摘要 · Abstract (English)

Predicting the perceived intensity of odorants remains a fundamental challenge in sensory science due to the complex, non-linear behavior of their response, as well as the difficulty in correlating molecular structure with human perception. While traditional deep learning models, such as Graph Convolutional Networks (GCNs), excel at capturing molecular topology, they often fail to account for the biological and perceptual context of olfaction. This study introduces VIANA, a novel "tri-pillar" framework that integrates structural graph theory, character value embeddings, and phenomenological behavior. This methodology systematically evaluates knowledge transfer across three distinct domains: molecular structure via GCNs, semantic odor character values via Principal Odor Map (POM) embeddings, and biological dose-response logic via Hill's law. We demonstrate that knowledge transfer is not inherently positive; rather, a balance must be maintained in the volume of information provided to the model. While raw semantic data led to "information overload" in domain-informed models, applying Principal Component Analysis (PCA) to distill the 95% most impactful semantic variance yielded a superior "signal distillation" effect. Results indicate that the synthesis of these three knowledge transfer pillars significantly outperforms baseline structural models, with VIANA achieving a peak R^2 of 0.996 and a test Mean Squared Error (MSE) of 0.19. In this context, VIANA successfully captures the physical ceiling of saturation, the sensitivity of detection thresholds, and the nuance of odor character value expression, providing a domain grounded simulation of the human olfactory experience. This research provides a robust framework for digital olfaction, effectively bridging the gap between molecular informatics and sensory perception.

气味预测图神经网络多模态融合数字嗅觉

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