GraphNOSE: A Graph Transformer in Olfaction
Predicting olfactory qualities from molecular structure is an open problem in chemoinformatics. Although linear models can link molecular features to odor descriptors, they often fail when extrapolating to novel chemical scaffolds, extreme molecular weights, or complex odor mixtures. To address this, we introduce GraphNOSE, an open-source graph transformer framework that predicts multi-label odor descriptors from simplified molecular-input line-entry system (SMILES) strings for single molecules and binary mixtures. By integrating positional and structural encodings within a transformer-based graph architecture, GraphNOSE achieves strong performance with six times fewer parameters than sta...
| Authors | Mrityunjay Sharma, Sarabeshwar Balaji, Valentina Parma et al. |
|---|---|
| Primary category | cs.LG |
| Published | 4 September 2026 |
| Last updated at source | 4 September 2026 |
Silytics shows public metadata from arXiv and links to the original. Information may be incomplete or out of date. Last refreshed 17 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.