arXiv Machine Learning
Sep 14

Decoding Mixture Perception through Computational Modeling of Component Interactions

The paper introduces a bio‑inspired deep learning framework that models olfactory perception of complex chemical mixtures. It constructs neural response curves for molecule‑receptor interactions, fuses attention‑weighted multi‑receptor and concentration‑dependent multi‑molecule data, and transfers knowledge from molecular associations to improve mixture recognition. The model achieves 92.2% accuracy and offers a generalizable computational pathway from chemical blending to perceptual formation.

By Fei Wang, Xiaoya Xie, Junfei Liu, Huihao Wang, Yixiao Wang, Yintao Wang, Yi Li, Hao Dong, Xing Chen
arXiv Machine Learning
Aug 27

A General-Purpose Molecular Foundation Model Transfers Across Diverse Olfactory Tasks

The study fine‑tunes the Uni‑Mol2 molecular foundation model on the GS‑LF benchmark for multi‑label odor descriptor prediction. The resulting model matches or surpasses state‑of‑the‑art baselines on the primary benchmark and successfully transfers to four downstream olfactory tasks—including cross‑dataset prediction, odorless vs. odorous classification, enantiomer evaluation, and odor mixture discriminability—without further deep‑learning training. The enantiomer analysis demonstrates that 3D molecular representations can distinguish mirror‑image molecules, a capability lacking in 2D graph models, though predicting stereochemistry’s perceptual effects remains unresolved.

By Yikun Han, Yi Wang, Neil Mankodi, Stephen Yang, Ambuj Tewari
arXiv Machine Learning
Jun 5

MolE-RAG: Molecular Structure-Enhanced Retrieval-Augmented Generation for Chemistry

arXiv:2606. 05693v1 Announce Type: new Abstract: Large language models (LLMs) have shown promise for molecular property prediction, but their ability to reason over chemical structures remains limited, as molecular representations such as SMILES differ substantially from the natural language on which LLMs are primarily trained.

By Joey Chan, Wonbin Kweon, Ashley Shin, Niharika Bhattacharjee, Pengcheng Jiang, Yue Guo, Jiawei Han
arXiv AI
Oct 15

AromaGen: Interactive Generation of Rich Olfactory Experiences with Multimodal Language Models

AromaGen is a 12‑channel wearable system that translates free‑form natural‑language descriptions into olfactory experiences by selecting from 12 base odorants that span a semantically derived olfactory space. The system supports iterative refinement via natural‑language feedback. In a study with 60 participants and 50 benchmark smells, users could identify AromaGen‑generated scents above chance, and AI‑generated compositions performed comparably to human experts, with feedback improving perceived similarity.

By Awu Chen, Silang Wang, Yunge Wen, Jianing Yu, Zinab Eisa, Ana Julia Santos Lopes, Jas Brooks, Hiroshi Ishii, Paul Pu Liang