Geometric organization of olfactory descriptor data in the Poincaré disk

Machine olfaction trains on pooled public descriptor corpora, but whether a shared descriptor word measures the same thing across corpora has not been tested, nor has the ceiling of what any of them can measure. We audit four corpora from Pyrfume. Conditioning on the molecule makes McNemar's test the exact conditional test of the corpus effect. Corpora disagree heterogeneously across descriptors ($I^2 = 80\%$) and non-uniformly with labelling breadth ($z = 17.2$), so no single offset repairs pooling. Median tetrachoric agreement is 0.795 against median $\kappa$ of 0.413: sources largely concur on which molecules deserve a word and differ on how readily they apply it. Of 109 descriptors with an estimable effect, 36 show large differential functioning on the ETS scale. Against a human panel's reliability, Morgan fingerprints with the full RDKit descriptor block reach 32.9% of achievable; adding every label from two merged corpora reaches 33.9%. The gap does not close with model capacity, encoding choice, more molecules, or more words. The missing variance is valence. One pleasantness rating per molecule reaches 54.6% of achievable (57.1% on an independent older instrument). Valence recovered from descriptors ($\rho = 0.457$) yields only 16.6%, so it must be measured. Five raters exceed structure plus the full descriptor record; fifteen to twenty saturate. We release a descriptor crosswalk and twenty machine-checked theorems.

While modern multimodal models integrate vision with language, audio, or touch, olfaction remains largely unexplored due to the lack of paired visuo-olfactory data. We introduce SmellNet-V, a scalable visuo-olfactory dataset built on the insight that odor identity is largely invariant to visual transformations within a semantic category. This allows us to synthetically pair smell-only samples with semantically aligned in-the-wild web images, converting a unimodal olfactory dataset into a cross-modal benchmark without costly co-collection. Building on this dataset, we propose See & Sniff, a self-supervised framework that learns joint visuo-olfactory representations via dense local alignment and naturally produces smell saliency maps for spatial grounding of odor sources. We further introduce pixel-level smell localization task and a benchmark for evaluation. Our method surpasses smell-only baselines by 7% in smell classification from smell alone and generalizes to cross-modal retrieval and smell localization, establishing visuo-olfactory learning as a new direction in multimodal perception.

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. We present a reliability-aware audit of generic molecular representations for human olfaction across four distinct claims: global perceptual geometry, incremental predictive value beyond chemistry, cross-dataset replication, and mixture transfer to unseen components. Using the Keller-Vosshall and Bierling single-molecule rating datasets and the Ma binary-mixture dataset, we compare MoLFormer and ChemBERTa against RDKit descriptors and Morgan fingerprints under identity-controlled and matched evaluations. Human three-attribute rating geometry, based on intensity, pleasantness, and familiarity, is reproducible across participant splits (median RSA 0.743 and 0.855), whereas model-human alignment is substantially weaker (RSA 0.019-0.158). Learned embeddings do not consistently outperform conventional representations in global alignment, and MoLFormer provides no clear incremental predictive value beyond a combined RDKit-Morgan baseline in either single-molecule dataset. Human geometry shows positive but incomplete agreement across 63 shared molecules (RSA 0.331; 95% bootstrap interval [0.204, 0.507]). Under one strict unseen-component mixture split, incremental effects are outcome- and representation-dependent, with all intervals crossing zero. These results establish empirical boundaries for the evaluated generic molecular encoders and motivate a broader evaluation principle: representation quality in scientific domains should be assessed separately for target reliability, structural alignment, incremental information, replication, and out-of-distribution transfer.