AI サービスが一時的に利用できないため、復旧後に翻訳を補完します。
[Submitted on 4 Sep 2026] Title:GraphNOSE: A Graph Transformer in Olfaction View a PDF of the paper titled GraphNOSE: A Graph Transformer in Olfaction, by Mrityunjay Sharma and 2 other authors View PDF HTML (experimental) Abstract: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 standard graph neural network (GNN) baseline while consistently outperforming linear models, molecular language model embeddings, molecular fingerprints, and baseline GNNs by an average area under the ROC curve (AUROC) margin of 4.52% (p new | recent | 2026-09 Change to browse by: cs References & Citations NASA ADS Google Scholar Semantic Scholar Loading... Data provided by: Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer (What is the Explorer?) Connected Papers Toggle Connected Papers (What is Connected Papers?) Litmaps Toggle Litmaps (What is Litmaps?) scite.ai Toggle scite Smart Citations (What are Smart Citations?) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv (What is alphaXiv?) Links to Code Toggle CatalyzeX Code Finder for Papers (What is CatalyzeX?) DagsHub Toggle DagsHub (What is DagsHub?) GotitPub Toggle Gotit.pub (What is GotitPub?) Huggingface Toggle Hugging Face (What is Huggingface?) ScienceCast Toggle ScienceCast (What is ScienceCast?) Demos Demos Replicate Toggle Replicate (What is Replicate?) Spaces Toggle Hugging Face Spaces (What is Spaces?) Spaces Toggle TXYZ.AI (What is TXYZ.AI?) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower (What are Influence Flowers?) Core recommender toggle CORE Recommender (What is CORE?) IArxiv recommender toggle IArxiv Recommender (What is IArxiv?) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs. Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?)