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

TL;DR

VIANA introduces a multi-domain neural framework that enhances odor intensity prediction by integrating molecular structure, semantic odor character values, and biological response models, outperforming traditional models.

Contribution

This work presents VIANA, a novel tri-pillar neural architecture that combines structural, semantic, and biological knowledge transfer for improved olfactory intensity assessment.

Findings

VIANA achieves a peak R^2 of 0.996 in odor intensity prediction.

Distilling semantic data with PCA improves model performance.

The framework effectively captures saturation, detection sensitivity, and odor character nuances.

Abstract

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.