Mapping molecular structure to odor perception is a key challenge in olfaction. Here, we use graph neural networks (GNN) to generate a Principal Odor Map (POM) that preserves perceptual relationships and enables odor quality prediction for novel odorants. The model is as reliable as a human in describing odor quality: on a prospective validation set of 400 novel odorants, the model-generated odor profile more closely matched the trained panel mean (n=15) than did the median panelist. Applying simple, interpretable, theoretically-rooted transformations, the POM outperformed chemoinformatic models on several other odor prediction tasks, indicating that the POM successfully encoded a generalized map of structure-odor relationships. This approach broadly enables odor prediction and paves the way toward digitizing odors.<\/p>\n
One-Sentence Summary<\/strong> An odor map achieves human-level odor description performance and generalizes to diverse odor-prediction tasks.<\/p>\n The authors have declared no competing interest.<\/p>\n","protected":false},"excerpt":{"rendered":" Mapping molecular structure to odor perception is a key challenge in olfaction. Here, we use graph neural networks (GNN) to generate a Principal Odor Map (POM) that preserves perceptual relationships and enables odor quality prediction for novel odorants. The model is as reliable as a human in describing odor quality: on a prospective validation set [\u2026]<\/p>\n","protected":false},"author":662,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1965,6],"tags":[],"class_list":["post-171963","post","type-post","status-publish","format-standard","hentry","category-mapping","category-robotics-ai"],"_links":{"self":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/171963","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/users\/662"}],"replies":[{"embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/comments?post=171963"}],"version-history":[{"count":0,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/171963\/revisions"}],"wp:attachment":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/media?parent=171963"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/categories?post=171963"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/tags?post=171963"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}