ScentGen: Hierarchical Multimodal Olfactory Semantic Modeling for Molecular Odor Description Generation

Abstract

In this paper, we introduce a molecular odor description generation task, which aims to generate natural language odor descriptions from molecular structures. Unlike conventional methods that describe molecular odor using discrete labels, this task generates expressive and human-interpretable sensory descriptions. To address this task, we propose a hierarchical multimodal olfactory semantic modeling framework, named ScentGen. ScentGen consists of three key components: an odor semantic planner, a semantic adapter, and a description generator. The odor semantic planner integrates complementary molecular information from 1D SMILES sequences, 2D molecular graphs, and 3D molecular conformations to learn discriminative and structured olfactory semantics. The semantic adapter further maps the learned olfactory representation into the hidden space of a large language model, transforming molecular odor semantics into language-compatible continuous prompts.Conditioned on these prompts, the description generator produces coherent odor descriptions that reflect plausible sensory characteristics of the input molecule. Considering the lack of molecular datasets with natural language odor descriptions, we further construct a molecular odor description dataset containing paired multimodal molecular representations and human-interpretable odor descriptions. Extensive experiments demonstrate that ScentGen generates coherent and expressive odor descriptions, providing a more flexible solution for molecular odor understanding beyond discrete odor label prediction.