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:2607. 06402v1 Announce Type: cross Abstract: Images tell us what a scene looks like, but rarely what it would feel like to be there.
By Eleftherios Tsonis, Xi Wang, Vicky Kalogeiton
arXiv:2609.05694v1 Announce Type: new
Abstract: Predicting olfactory qualities from molecular structure is an open problem in chemoinformatics. Although linear models can link molecular features to o...
By Mrityunjay Sharma, Sarabeshwar Balaji, Valentina Parma, Ritesh Kumar
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: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
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
MolEmb is a lightweight framework that adapts multimodal large language models (MLLMs) to serve as general molecular embedding models. By aligning molecular profiles with textual descriptions in a shared embedding space using a bidirectional contrastive objective, MolEmb produces embeddings conditioned on both a molecular profile and a natural‑language semantic context. The model performs competitively on molecular property prediction and enables cross‑modal molecule‑text retrieval, while the newly introduced MolCAR benchmark demonstrates that context‑aware molecular embedding is largely a data property of the supervision.
By Xinjian Zhao, Xiangru Jian, Yaoyao Xu, Xiaozhuang Song, Wei Pang, Lei Bai, Tianshu Yu
arXiv:2607. 24848v1 Announce Type: cross Abstract: Pretrained molecular encoders are commonly evaluated through downstream prediction, but predictive accuracy alone does not establish that a learned representation captures reproducible scientific structure, adds information beyond strong conventional baselines, or transfers out of distribution.
By Kai Lun Huang (California State University, Fullerton), Wei Chieh Sun (University of Washington)
Odor quality is commonly represented using high dimensional descriptor profiles, yet their low dimensional organization remains unclear. We investigated whether a two-dimensional hyperbolic embedding...
arXiv:2605. 16823v2 Announce Type: replace Abstract: Large language models succeed by combining large-scale pretraining with meaningful discrete tokens.
By Takayuki Kimura
arXiv:2608. 03855v1 Announce Type: new Abstract: Transformer models have revolutionized natural language processing (NLP), and text-based molecular representations like SMILES have successfully extended these architectures to chemistry.
By David Ming Segura, Jeremy Goumaz, Joshua W. Sin, Bojana Rankovi\'c, Philippe Schwaller
arXiv:2610.18651v2 Announce Type: replace
Abstract: Chemical language models (CLMs) are pretrained on large corpora of molecules with the aim of learning representations that transfer to diverse down...
By Leif Sieben, Yoel Zimmermann