Table 4 Predicted odor profiles of fragrance standards, cosmetic raw materials, and dipeptides using structure-based classifiers
From: A comparative study of machine learning models on molecular fingerprints for odor decoding
Category | CAS number | Compound name | Predicted label 1 | Predicted label 2 | Predicted label 3 |
|---|---|---|---|---|---|
Fragrance | 78-70-6 | Linalool | LAVENDER (0.999, ST-LGBM) | PETITGRAIN (0.998, ST-LGBM) | FLORAL (0.980, ST-RF) |
5989-27-5 | Limonene | TERPENIC (0.988, ST-LGBM) | PINE (0.963, ST-LGBM) | CITRUS (0.918, ST-LGBM) | |
60-12-8 | Phenyl ethyl alcohol | HONEY (0.986, ST-LGBM) | ROSE (0.966, ST-LGBM) | FLORAL (0.940, ST-RF) | |
Cosmetic raw material | 6309-51-9 | Isoamyl laurate (skin-conditioning agents) | BRANDY (0.983, ST-LGBM) | APRICOT (0.971, ST-LGBM) | ALCOHOLIC (0.950, ST-LGBM) |
70-18-8 | Glutathione (skin brightening) | YEAST (0.999, ST-LGBM) | ODORLESS (0.859, ST-LGBM) | MILD (0.419, ST-LGBM) | |
111-01-3 | Squalane (skin-conditioning agents) | FISHY (0.983, ST-LGBM) | WAXY (0.859, ST-LGBM) | CITRUS (0.854, ST-LGBM) | |
Dipeptide | 114659-59-5 | Gln-Met | MEATY (0.892, ST-LGBM) | SAVORY (0.689, ST-XGB) | CHEESY (0.647, ST-XGB) |
6422-36-2 | Pro-Ala | MEATY (0.747, ST-LGBM) | ODORLESS (0.360, ST-RF) | OTHERS (0.325, ST-LGBM) | |
13589-02-1 | Pro-Phe | FLORAL (0.852, ST-LGBM) | ODORLESS (0.463, ST-LGBM) | FRUITY (0.200, ST-RF) |
