NOSE: Neural Olfactory-Semantic Embedding with Tri-Modal Orthogonal Contrastive Learning
Organizations: State Key Laboratory of Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China · DP Technology · Laboratory of AI for Electrochemistry (AI4EC), Tan Kah Kee Innovation Laboratory (IKKEM), Xiamen, China · Institute of Artificial Intelligence, Xiamen University, Xiamen, China
Abstract
Olfaction lies at the intersection of chemical structure, neural encoding, and linguistic perception, yet existing representation methods fail to fully capture this pathway. Current approaches typically model only isolated segments of the olfactory pathway, overlooking the complete chain from molecule to receptors to linguistic descriptions. Such fragmentation yields learned embeddings that lack both biological grounding and semantic interpretability. We propose NOSE (Neural Olfactory-Semantic Embedding), a representation learning framework that aligns three modalities along the olfactory pathway: molecular structure, receptor sequence, and natural language description. Rather than simply fusing these signals, we decouple their contributions via orthogonal constraints, preserving the unique encoded information of each modality. To address the sparsity of olfactory language, we introduce a weak positive sample strategy to calibrate semantic similarity, preventing erroneous repulsion of similar odors in the feature space. Extensive experiments demonstrate that NOSE achieves state-of-the-art (SOTA) performance and excellent zero-shot generalization, confirming the strong alignment between its representation space and human olfactory intuition.Code and data are available at https://github.com/Xianyusyy/NOSE
Figures & tables
| Modality | Input Example |
| Molecule | CC1CCCCCCCCCCCCC(=O)C1 (Muscone) |
| Receptor | MRENNQSSTLEFILLGVTG... (OR5A2, 312 amino acids) |
| Description | “musk; powdery; sweet; floral” |
| Category | Task | Data Format | Source (Size) |
| Pretraining Corpora | Contrastive | SMILES–Receptor Sequence pairs | Lalis et al. , etc. (3,877) |
| Contrastive | SMILES–Odor Description pairs | Arctander , etc. (88,512) | |
| SMILES–Odor Description pairs | LLM-augmented * (2,567,558) | ||
| Basic Perception | Threshold | SMILES | Abraham et al. (268) |
| Pleasantness | SMILES | Keller and Vosshall (474) | |
| SMILES | Sagar et al. (160) |
| Thresholds | Pleasantness | Intensity | ||||
| Dataset | Abraham | Keller | Sagar | Keller | Sagar | Ravia |
| GIN | 0.72(0.02) | 0.30(0.04) | 0.08(0.06) | 0.06(0.14) | -0.06(0.27) | 0.19(0.11) |
| GCN | 0.22(0.09) | 0.43(0.01) | 0.12(0.27) | 0.11(0.05) | 0.30(0.04) | 0.19(0.01) |
| Morgan | 0.60(0.18) | 0.51(0.03) | 0.21(0.06) | 0.05(0.02) | 0.23(0.10) | 0.10(0.19) |
| AttentiveFP | 0.59(0.35) | 0.52(0.05) | 0.23(0.05) | 0.33(0.01) | 0.23(0.05) | 0.47(0.00) |
| Uni-Mol | 0.78(0.05) | 0.68(0.02) | 0.14(0.34) | 0.27(0.03) | 0.37(0.05) | 0.31(0.02) |
| Descriptor Classification | Descriptor Strength | ||||||
| Dataset | GS-LF | Keller | Sagar | ||||
| Metric | AUC | AUPRC | MCC | MAE | Pearson | MAE | Pearson |
| GIN | 0.856(0.001) | 0.270(0.008) | 0.064(0.007) | 6.528(0.139) | 0.128(0.007) | 0.358(0.005) | -0.034(0.016) |
| GCN | 0.858(0.001) | 0.279(0.001) | 0.084(0.003) | 6.247(0.031) | 0.171(0.006) | 0.407(0.098) | 0.108(0.085) |
| Morgan | 0.850(0.002) | 0.320(0.002) | 0.222(0.023) | 6.483(0.015) | 0.244(0.023) | 0.395(0.018) | 0.008(0.076) |
| POM | 0.868(0.002) | 0.336(0.005) | 0.233(0.023) | 6.304(0.258) | 0.314(0.039) | 0.405(0.113) | 0.065(0.062) |
| Mixture Pleasantness | Mixture Intensity | |||||||
| Metric | R 2 | MAE | Pearson | MSE | R 2 | MAE | Pearson | MSE |
| GCN | -14.30(9.52) | 3.69(1.72) | 0.33(0.42) | 17.48(10.88) | -0.46(0.50) | 0.52(0.09) | 0.49(0.07) | 0.40(0.14) |
| GIN | -0.10(0.12) | 0.88(0.06) | 0.47(0.03) | 1.25(0.14) | -2.82(0.30) | 0.86(0.02) | 0.01(0.14) | 1.06(0.08) |
| Morgan | 0.50(0.19) | 0.60(0.11) | 0.81(0.01) | 0.57(0.21) | 0.14(0.31) | 0.40(0.08) | 0.58(0.06) | 0.24(0.08) |
| AttentiveFP | 0.49(0.07) | 0.62(0.05) | 0.74(0.02) | 0.58(0.08) | 0.26(0.06) | 0.36(0.01) | 0.60(0.03) | 0.20(0.02) |
| POM | 0.56(0.03) | 0.56(0.00) | 0.77(0.02) | 0.51(0.03) | 0.35(0.06) | 0.36(0.02) | 0.60(0.03) | 0.18(0.02) |
| Settings | Variant | Avg Rank |
| Multi- modality | Molecule only | 3.3226 |
| Receptor only | 2.8065 | |
| Description only | 2.7742 | |
| Tri-modal (ours) | 1.0968 | |
| Orthogonal Module | Hard + Soft =0.5 | 5.1613 |
| Hard + Soft =0.1 | 5.0645 |
| Task | N | Hits@1 | Hits@5 | Hits@10 | Hits@20 | Hits@50 |
| Odor Retrieval (Zero-shot) | 27 | 14.8% | 33.3% | 51.9% | 66.7% | 85.2% |
| Odor Retrieval (Strict Zero-shot) | 15 | 6.7% | 6.7% | 13.3% | 33.3% | 53.3% |
| Receptor Retrieval (Activated) | 13 | 0% | 61.5% | 69.2% | 84.6% | 84.6% |
| Qwen3 Embedding | |||
| Original | LoRA | LoRA+Head | |
| MRR | 0.0102 | 0.1857 | 0.2072 |
| Hits@1 (%) | 0.0 | 6.5 | 6.5 |
| Hits@5 (%) | 0.0 | 25.8 | 32.3 |
| Hits@10 (%) | 3.2 | 45.2 | 54.8 |
| Hits@20 (%) | 3.2 | 71.0 | 90.3 |
Appendix figures & tables39 assets
Supplementary material from the paper’s appendix.
Appendix
| Hyperparameter | Search Space |
| Batch size | [4, 8, 16, 32] |
| ([32, 64, 128, 256] * ) | |
| Learning rate | [5e-4, 3e-4, 1e-4, 7e-5, 5e-5, 5e-6] |
| Patience | [5, 10, 15, 20, 25] |
| Early stop metric | [R 2 , MAE, Pearson, MSE] |
| ([AUC, AUPRC, MCC] * ) |
| Task | Train | Val | Test | Batch Size | Learning Rate | Patience | Early Stop Metric |
| Thresholds | 160 | 54 | 54 | 8 | 5e-4 | 20 | Pearson |
| Pleasantness (Keller) | 379 | 47 | 48 | 4 | 1e-4 | 15 | MSE |
| Pleasantness (Sagar) | 128 | 16 | 16 | 4 | 1e-4 | 25 | Pearson |
| Intensity (Keller) | 379 | 47 | 48 | 16 | 5e-5 | 25 | MSE |
| Intensity (Sagar) | 128 | 16 | 16 | 16 | 5e-5 | 20 | MSE |
| Intensity (Ravia) | 198 | 25 | 25 | 8 | 5e-6 | 15 | R 2 |
| Rec Desc | Desc Rec | |||||
| Metric | Rand. | Direct | Bridge | Rand. | Direct | Bridge |
| MRR | 0.006 | 0.058 | 0.056 | 0.010 | 0.110 | 0.199 |
| Hits@1(%) | 0.1 | 0.5 | 2.4 | 0.2 | 4.0 | 6.7 |
| Hits@5(%) | 0.5 | 5.2 | 4.4 | 0.8 | 15.7 | 33.2 |
| Hits@10(%) | 0.9 | 16.3 | 8.7 | 1.6 | 30.0 | 44.4 |
| Hits@20(%) | 1.8 | 42.9 | 19.4 | 3.1 | 43.7 | 52.9 |
| Uni-Mol | NOSE | Improvement | |
| 1 | 0.775 | 0.843 | +8.9% |
| 5 | 0.718 | 0.809 | +12.6% |
| 10 | 0.692 | 0.794 | +14.7% |
| 20 | 0.666 | 0.782 | +17.4% |
| 50 | 0.632 | 0.765 | +20.9% |
| 100 | 0.607 | 0.748 | +23.3% |
| Uni-Mol | NOSE | |||
| Cosine Range | Jaccard | #pairs | Jaccard | #pairs |
| – | 0 | 0.023 | 144,579 | |
| – | 0 | 0.029 | 405,096 | |
| – | 0 | 0.039 | 558,295 | |
| – | 0 | 0.055 | 448,443 | |
| – | 0 | 0.075 | 244,121 | |
| Task | B (NOSE) | C (Dim-Split) | |
| Threshold | 0.652 0.072 | 0.425 0.206 | +0.227 |
| Keller Regression | 0.075 0.040 | 0.037 0.066 | +0.112 |
| Intensity (Keller) | 0.156 0.020 | 0.048 0.108 | +0.204 |
| Pleasantness (Keller) | 0.488 0.074 | 0.404 0.134 | +0.084 |
| Sagar Regression | 0.305 0.106 | 0.347 0.087 | +0.042 |
| Intensity (Sagar) | 0.120 0.109 | 0.100 0.132 | +0.220 |
| Task | Gate Gain (B A) | Concat Gain (D C) |
| Threshold | +0.146 | +0.163 |
| Keller Regression | +0.074 | 0.043 |
| Intensity (Keller) | +0.106 | +0.113 |
| Pleasantness (Keller) | +0.145 | +0.004 |
| Sagar Regression | +0.024 | 0.054 |
| Intensity (Sagar) | +0.258 | 0.046 |
| Task | No Orth. std | NOSE std | Change |
| Threshold | 0.254 | 0.072 | 71.7% |
| Pleasantness (Sagar) | 0.078 | 0.020 | 74.4% |
| Intensity (Keller) | 0.077 | 0.010 | 87.0% |
| Intensity (Sagar) | 0.253 | 0.109 | 56.9% |
| Intensity (Ravia) | 0.107 | 0.025 | 76.6% |
| GS-LF | 0.025 | 0.010 | 60.0% |
| Task | max std | |||
| Keller Strength | 0.900 | 0.061 | 0.039 | 0.008 |
| Abraham Threshold | 0.553 | 0.221 | 0.226 | 0.015 |
| Sagar Strength | 0.390 | 0.310 | 0.300 | 0.012 |
| Mixture Intensity | 0.420 | 0.350 | 0.230 | 0.011 |
| GS-LF Classification | 0.310 | 0.280 | 0.410 | 0.014 |
| Fraction | |||
| Keller Strength (max dev. 0.003) | |||
| 100% | 0.900 | 0.061 | 0.039 |
| 50% | 0.898 | 0.063 | 0.039 |
| 25% | 0.897 | 0.064 | 0.039 |
| Sagar Strength (max dev. 0.021) | |||
| 100% | 0.390 | 0.310 | 0.300 |
| Setting | Silhouette | D-B | C-H |
| Qwen3 Emb. (original) | 9.011 | 2.72 | |
| LoRA+Head (w/ weak pos.) | 0.102 | 2.504 | 28.12 |
| LoRA+Head (w/o weak pos.) | 0.022 | 5.889 | 5.28 |
| Fruity (111 terms) | Green / Herbal (80 terms) | Gourmand / Sweet (83 terms) |
| apple, apple cooked apple, apple dried apple, apple green apple, apple peel, apple skin, apricot, banana, banana peel, banana ripe banana, banana unripe banana, berry, berry ripe berry, blackberry, blueberry, cherry, cherry maraschino cherry, concord, concord grape, cranberry, currant, currant black currant, date, dried fruit, dry fruit, durain, durian, elderberry, fig, fruit, fruit dried fruit, fruit overripe fruit, fruit ripe fruit, fruit skin, fruit tropical fruit, fruity, gooseberry, grape, grape skin, green peach, green pear, guava, jackfruit, jam, jammy, juicy, juicy fruit, kiwi, loganberry, lychee, mango, maraschino, melon, melon rind, melon unripe melon, non-citrus fruity, overripe, overripe fruit, papaya, passion, passion fruit, peach, pear, pear skin, pineapple, plum, plum skin, pomegranate, prune, pulpy, pulpy fruit, quince, raisin, raspberry, red berry, rhubarb, ripe, ripe fruit, starfruit, strawberry, tropical, tropical-fruit, tutti frutti, tutty-fruity, unripe, unripe banana, unripe fruit, watermelon, watermelon rind, bergamot, citral, citralva, citric, citronella, citronellal, citronellol, citrus, citrus peel, citrus rind, grapefruit, grapefruit peel, grapfruit, hesperidic, lemon, lemon peel, lemongrass, lime, limonene, mandarin, orange, orange bitter orange, orange peel, orange rind, tangerine, zesty | angelica, armoise, artemisia, basil, bay, bayleaf, buchu, celery, chamomile, chervil, cilantro, clary, clary sage, coriander, cress, cut grass, davana, dill, eucalyptol, eucalyptus, fennel, fern, foliage, fresh cut grass, galbanum, grassy, grassy (fresh, sweet), grassy (green, sharp), green, green leaf, hay, hay new mown hay, herb, herba-, herbaceous, herbal, leaf, leafy, lettuce, lovage, marjoram, menthol, mentholic, mint, minty, minty tea, mown, new mown hay, origanum, parsley, peppermint, petitgrain, plant, plants, rosemary, rue, sage, sage clary sage, sassafras, sassafrass, spearmint, spinach, stalk, stem, tagette, tarragon, tea, tea black tea, tea green tea, tea rose, thyme, tomato leaf, vegetation, verbena, watercress, weed, weedy, wintergreen, wormwood | acetoin, almond, baked, bakery, biscuit, bonbon, bread, bread baked, bread crust, bread rye bread, bready, brown sugar, bubble gum, bubblegum, burnt sugar, butterscotch, cakes, candy, caramel, caramelic, caramellic, cereal, chocolate, chocolate dark chocolate, coco, cocoa, coconut, coffee, coffee roasted coffee, cognac, cookie, cookies, cotton candy, coumarin, coumarinic, custard, dark chocolate, food, food like, gourmand, graham cracker, grain, grain toasted grain, grains, honey, honeydew, iactonic, lactone, lactonic, malt, malty, maple, marshmallow, marzipan, molasses, popcorn, powdery, praline, preserves, rum, rummy, rye, rye bready, sugar, sugar brown sugar, sugar burnt sugar, sweet, sweet (medicinal), syrup, toasted, toasted grain, toasty, toffee, tonka, vanilla, vanillin, whiskey, whisky, yeast, yeasty |
| Qwen3 Embedding | ||||
| Query | Expected Answer | Original | LoRA | LoRA+Head |
| mushroom + wet | foul | 64 | 9 | 9 |
| fungal | 66 | 11 | 11 | |
| earthy | 685 | 22 | 16 | |
| bark | 122 | 143 | 39 | |
| meat + smoke | bacon | 9 | 1 | 1 |
| Name | CAS | Description (PubChem) | Retrieved Descriptors (Rank, Top%) |
| Zero-shot | |||
| Bromobenzene | 108-86-1 | AROMATIC ODOR; Pungent odor | penetrating (14/1086, 1.3%) irritating (17/1086, 1.6%) pungent (111/1086, 10.2%) aromatic (258/1086, 23.8%) |
| Iodoform | 75-47-8 | Characteristic, disagreeable odor; pungent, disagreeable odor | irritating (11/1086, 1.0%) penetrating (13/1086, 1.2%) repulsive (46/1086, 4.2%) pungent (117/1086, 10.8%) disagreeable (163/1086, 15.0%) |
| Cyclohexylamine | 108-91-8 | Strong, fishy, amine odor | amine (1/1086, 0.1%) ammoniacal (2/1086, 0.2%) ammonia (3/1086, 0.3%) dead animal (6/1086, 0.6%) rotten fish (11/1086, 1.0%) fishy (21/1086, 1.9%) |
| 2,4-Dinitrotoluene | 121-14-2 | Slight odor | odorless (1/1086, 0.1%) slight (2/1086, 0.2%) neutral (3/1086, 0.3%) weak (5/1086, 0.5%) |
| D-Glucose | - | Odorless | odorless (1/1086, 0.1%) neutral (5/1086, 0.5%) slight (7/1086, 0.6%) weak (9/1086, 0.8%) |
| Name | CAS | Gene | Source | (Rank, Top%) |
| Activated — Macrocyclic Musks (MCM) | ||||
| Globanone | 3100-36-5 | OR5A2 | Yoshikawa et al. (2022) | (2/636, 0.315%) |
| Muscenone delta | 82356-51-2 | OR5A2 | Yoshikawa et al. (2022) | (2/636, 0.315%) |
| Cosmone | 259854-70-1 | OR5A2 | Yoshikawa et al. (2022) | (2/636, 0.315%) |
| Cyclopentadecanol | 4727-17-7 | OR5A2 | Yoshikawa et al. (2022) | (2/636, 0.315%) |
| Ambrettolide | 7779-50-2 | OR5A2 | Yoshikawa et al. (2022) | (2/636, 0.315%) |
| Thresholds (Abraham) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| GCN | -0.304(0.431) | 1.309(0.247) | 0.220(0.089) | 2.912(0.963) |
| AttentiveFP | 0.102(0.634) | 1.073(0.375) | 0.591(0.351) | 2.006(1.417) |
| GIN | 0.339(0.135) | 0.969(0.129) | 0.723(0.018) | 1.477(0.300) |
| Morgan | 0.360(0.215) | 0.924(0.119) | 0.596(0.175) | 1.431(0.481) |
| POM | 0.565(0.087) | 0.731(0.082) | 0.788(0.024) | 0.972(0.195) |
| Pleasantness (Keller) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| GIN | -0.175(0.081) | 10.540(0.178) | 0.299(0.037) | 205.154(14.095) |
| Uni-Mol | -0.071(0.204) | 10.576(1.354) | 0.680(0.017) | 186.939(35.551) |
| GCN | 0.073(0.025) | 8.610(0.128) | 0.435(0.007) | 161.831(4.433) |
| Morgan | 0.180(0.116) | 9.280(0.879) | 0.515(0.034) | 143.160(20.192) |
| ChemBERTa | 0.120(0.216) | 9.194(0.675) | 0.649(0.036) | 153.589(37.664) |
| Pleasantness (Sagar) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| GIN | -0.139(0.092) | 0.497(0.021) | 0.079(0.056) | 0.341(0.028) |
| Morgan | -0.085(0.054) | 0.489(0.010) | 0.213(0.055) | 0.325(0.016) |
| GCN | -0.053(0.100) | 0.465(0.024) | 0.116(0.272) | 0.316(0.030) |
| ChemBERTa | -0.028(0.070) | 0.475(0.012) | 0.152(0.125) | 0.308(0.021) |
| AttentiveFP | -0.008(0.030) | 0.465(0.007) | 0.233(0.046) | 0.302(0.009) |
| Intensity (Keller) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| Uni-Mol | -0.470(0.317) | 17.189(1.927) | 0.270(0.031) | 470.285(101.497) |
| GIN | -0.318(0.165) | 16.295(0.820) | 0.063(0.141) | 421.540(52.643) |
| GCN | -0.249(0.107) | 16.457(0.641) | 0.109(0.052) | 399.513(34.145) |
| Morgan | -0.248(0.053) | 15.981(0.431) | 0.053(0.024) | 399.332(16.902) |
| ChemBERTa | -0.117(0.145) | 15.001(1.156) | 0.393(0.070) | 357.445(46.307) |
| Intensity (Sagar) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| GIN | -1.492(1.869) | 0.540(0.223) | -0.056(0.266) | 0.508(0.381) |
| Morgan | -0.584(0.191) | 0.465(0.026) | 0.230(0.102) | 0.323(0.039) |
| ChemBERTa | -0.336(0.136) | 0.462(0.022) | 0.447(0.082) | 0.272(0.028) |
| AttentiveFP | -0.216(0.201) | 0.450(0.048) | 0.228(0.055) | 0.248(0.041) |
| Uni-Mol | -0.317(0.102) | 0.442(0.022) | 0.372(0.051) | 0.269(0.021) |
| Intensity (Ravia) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| Morgan | -2.832(4.010) | 24.444(17.045) | 0.103(0.186) | 1062.533(1111.892) |
| Uni-Mol | -0.407(0.352) | 15.176(1.993) | 0.307(0.024) | 390.301(97.745) |
| GIN | -0.191(0.172) | 14.514(1.228) | 0.188(0.114) | 330.250(47.774) |
| GCN | -0.109(0.006) | 13.426(0.540) | 0.192(0.014) | 307.666(1.719) |
| POM | -0.080(0.057) | 12.833(0.297) | 0.319(0.055) | 299.530(15.798) |
| GS-LF Multi-label Multi-class Classification | |||
| Method | AUC | AUPRC | MCC |
| GIN | 0.856(0.001) | 0.270(0.008) | 0.064(0.007) |
| GCN | 0.858(0.001) | 0.279(0.001) | 0.084(0.003) |
| Morgan | 0.850(0.002) | 0.320(0.002) | 0.222(0.023) |
| AttentiveFP | 0.867(0.004) | 0.328(0.012) | 0.203(0.026) |
| POM | 0.868(0.002) | 0.336(0.005) | 0.233(0.023) |
| Multi-label Regression (Keller) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| GIN | -0.229(0.072) | 6.528(0.139) | 0.128(0.007) | 90.903(4.613) |
| Uni-Mol | -0.178(0.060) | 6.741(0.209) | 0.330(0.050) | 90.373(5.967) |
| Morgan | -0.087(0.024) | 6.483(0.015) | 0.244(0.023) | 80.531(1.690) |
| GCN | -0.106(0.011) | 6.247(0.031) | 0.171(0.006) | 80.182(0.243) |
| POM | -0.125(0.076) | 6.304(0.258) | 0.314(0.039) | 78.649(4.872) |
| Multi-label Regression (Sagar) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| POM | -0.835(0.821) | 0.405(0.113) | 0.065(0.062) | 0.281(0.094) |
| GCN | -0.933(1.067) | 0.407(0.098) | 0.108(0.085) | 0.254(0.076) |
| GIN | -0.654(0.022) | 0.358(0.005) | -0.034(0.016) | 0.248(0.006) |
| Morgan | -0.563(0.273) | 0.395(0.018) | 0.008(0.076) | 0.233(0.019) |
| Uni-Mol | -0.677(0.218) | 0.355(0.009) | 0.116(0.042) | 0.252(0.002) |
| Mixture Intensity | ||||
| Method | R 2 | MAE | Pearson | MSE |
| GIN | -2.821(0.297) | 0.857(0.017) | 0.006(0.143) | 1.056(0.082) |
| GCN | -0.455(0.503) | 0.516(0.094) | 0.491(0.073) | 0.402(0.139) |
| Morgan | 0.143(0.307) | 0.397(0.081) | 0.575(0.063) | 0.237(0.085) |
| AttentiveFP | 0.260(0.059) | 0.361(0.006) | 0.597(0.034) | 0.205(0.016) |
| Uni-Mol | 0.319(0.106) | 0.355(0.028) | 0.637(0.069) | 0.188(0.029) |
| Mixture Pleasantness | ||||
| Method | R 2 | MAE | Pearson | MSE |
| GCN | -14.296(9.524) | 3.685(1.723) | 0.332(0.418) | 17.477(10.883) |
| GIN | -0.096(0.123) | 0.879(0.056) | 0.473(0.029) | 1.252(0.140) |
| ChemBERTa | 0.452(0.074) | 0.641(0.060) | 0.793(0.009) | 0.626(0.084) |
| AttentiveFP | 0.490(0.068) | 0.616(0.051) | 0.744(0.015) | 0.583(0.078) |
| Morgan | 0.498(0.187) | 0.599(0.113) | 0.814(0.012) | 0.574(0.214) |
| Thresholds (Abraham) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| Adapter (Desc: 10.00M, Rec: 10.00M) | 0.161(0.616) | 1.074(0.421) | 0.768(0.049) | 1.875(1.375) |
| Adapter (Desc: 29.17M, Rec: 10.00M) | 0.331(0.179) | 0.986(0.148) | 0.742(0.042) | 1.494(0.401) |
| Inter | 0.338(0.446) | 0.978(0.374) | 0.782(0.063) | 1.478(0.995) |
| Hard + Soft =1.0 | 0.440(0.072) | 0.884(0.085) | 0.749(0.006) | 1.252(0.162) |
| Receptor only | 0.444(0.173) | 0.909(0.173) | 0.791(0.041) | 1.242(0.387) |
| Pleasantness (Keller) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| No Orthogonal | 0.343(0.078) | 7.818(0.487) | 0.622(0.046) | 114.722(13.697) |
| Hard + Soft =1.0 | 0.354(0.055) | 8.079(0.355) | 0.623(0.040) | 112.703(9.565) |
| Molecule only | -0.071(0.204) | 10.576(1.354) | 0.680(0.017) | 186.939(35.551) |
| Description only | 0.366(0.110) | 7.959(0.877) | 0.647(0.063) | 110.652(19.235) |
| Receptor only | 0.368(0.104) | 8.025(0.690) | 0.636(0.102) | 110.308(18.106) |
| Pleasantness (Sagar) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| Inter + Intra | -0.282(0.336) | 0.511(0.047) | 0.025(0.245) | 0.384(0.101) |
| Inter | -0.219(0.214) | 0.505(0.023) | -0.034(0.285) | 0.365(0.064) |
| Adapter (Desc: 10.00M, Rec: 10.00M) | -0.208(0.152) | 0.492(0.036) | -0.127(0.181) | 0.362(0.046) |
| Only Hard | -0.169(0.027) | 0.508(0.016) | 0.085(0.158) | 0.350(0.008) |
| No Orthogonal | -0.148(0.110) | 0.490(0.022) | 0.083(0.078) | 0.344(0.033) |
| Intensity (Keller) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| Molecule only | -0.470(0.317) | 17.189(1.927) | 0.270(0.031) | 470.285(101.497) |
| Inter | -0.224(0.096) | 16.201(0.767) | 0.206(0.042) | 391.690(30.734) |
| Hard + Soft =0.5 | -0.097(0.141) | 15.088(0.689) | 0.246(0.074) | 351.066(44.974) |
| Adapter (Desc: 29.17M, Rec: 10.00M) | -0.103(0.194) | 14.797(1.517) | 0.304(0.090) | 352.751(62.021) |
| Hard + Soft =1.0 | -0.024(0.165) | 14.839(1.500) | 0.322(0.117) | 327.603(52.872) |
| Intensity (Sagar) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| Inter | -0.389(0.244) | 0.455(0.034) | 0.360(0.132) | 0.283(0.050) |
| Only Soft =2.0 | -0.253(0.355) | 0.455(0.054) | 0.347(0.180) | 0.256(0.072) |
| Molecule only | -0.317(0.102) | 0.442(0.022) | 0.372(0.051) | 0.269(0.021) |
| Hard + Soft =0.1 | -0.112(0.065) | 0.404(0.040) | 0.273(0.166) | 0.227(0.013) |
| No Orthogonal | -0.138(0.253) | 0.398(0.072) | 0.308(0.108) | 0.232(0.052) |
| Intensity (Ravia) | ||||
| Method | R 2 | MAE | Pearson | MSE |
| Molecule only | -0.407(0.352) | 15.176(1.993) | 0.307(0.024) | 390.301(97.745) |
| Adapter (Desc: 29.17M, Rec: 10.00M) | 0.069(0.123) | 11.873(0.576) | 0.202(0.288) | 258.179(34.039) |
| Receptor only | 0.058(0.135) | 11.988(0.719) | 0.347(0.134) | 261.213(37.444) |
| Inter + Intra | 0.044(0.142) | 12.107(0.601) | 0.462(0.007) | 265.066(39.293) |
| Adapter (Desc: 10.00M, Rec: 10.00M) | 0.079(0.074) | 12.012(0.130) | 0.426(0.119) | 255.522(20.592) |
| GS-LF Multi-label Multi-class Classification | |||
| Method | AUC | AUPRC | MCC |
| No Orthogonal | 0.874(0.001) | 0.344(0.007) | 0.220(0.025) |
| Adapter (Desc: 29.17M, Rec: 10.00M) | 0.875(0.003) | 0.344(0.005) | 0.250(0.024) |
| Only Hard | 0.874(0.002) | 0.342(0.002) | 0.257(0.003) |
| Only Soft =2.0 | 0.874(0.001) | 0.347(0.002) | 0.237(0.016) |
| Inter + Weak | 0.875(0.001) | 0.345(0.004) | 0.241(0.027) |
| Multi-label Regression (Keller) | ||||
| Method | MAE | Pearson | MSE | |
| Receptor only | -0.093(0.060) | 6.369(0.226) | 0.233(0.061) | 79.899(3.491) |
| Description only | -0.060(0.062) | 6.271(0.129) | 0.217(0.074) | 77.697(3.140) |
| Hard + Soft =0.5 | -0.042(0.059) | 6.089(0.350) | 0.167(0.074) | 75.739(6.335) |
| Molecule only | -0.178(0.060) | 6.741(0.209) | 0.330(0.050) | 90.373(5.967) |
| Hard + Soft =1.0 | -0.034(0.038) | 6.136(0.141) | 0.243(0.097) | 75.666(4.221) |
| Multi-label Regression (Sagar) | ||||
| Method | MAE | Pearson | MSE | |
| Inter | -0.554(0.082) | 0.356(0.020) | 0.023(0.152) | 0.239(0.015) |
| Inter + Weak | -0.389(0.012) | 0.343(0.001) | 0.007(0.108) | 0.233(0.006) |
| Molecule only | -0.677(0.218) | 0.355(0.009) | 0.116(0.042) | 0.252(0.002) |
| Hard + Soft =1.0 | -0.334(0.161) | 0.336(0.013) | -0.050(0.069) | 0.225(0.014) |
| Inter + Intra | -0.364(0.158) | 0.339(0.017) | 0.042(0.176) | 0.226(0.015) |
| Mixture Intensity | ||||
| Method | MAE | Pearson | MSE | |
| Receptor only | 0.224(0.085) | 0.379(0.010) | 0.582(0.012) | 0.215(0.023) |
| Hard + Soft =0.1 | 0.258(0.095) | 0.360(0.028) | 0.530(0.093) | 0.205(0.026) |
| Adapter (Desc: 10.00M, Rec: 10.00M) | 0.263(0.063) | 0.369(0.023) | 0.575(0.029) | 0.204(0.018) |
| Inter + Weak | 0.285(0.049) | 0.362(0.006) | 0.566(0.061) | 0.198(0.013) |
| Inter + Intra | 0.285(0.117) | 0.365(0.037) | 0.576(0.050) | 0.198(0.032) |
| Mixture Pleasantness | ||||
| Method | MAE | Pearson | MSE | |
| Adapter (Desc: 10.00M, Rec: 10.00M) | 0.404(0.260) | 0.671(0.133) | 0.781(0.068) | 0.681(0.298) |
| Hard + Soft =0.5 | 0.509(0.053) | 0.610(0.042) | 0.753(0.021) | 0.561(0.060) |
| Molecule only | 0.509(0.047) | 0.614(0.023) | 0.795(0.035) | 0.561(0.054) |
| Adapter (Desc: 29.17M, Rec: 10.00M) | 0.521(0.127) | 0.591(0.066) | 0.790(0.032) | 0.547(0.145) |
| Hard + Soft =0.1 | 0.529(0.151) | 0.582(0.091) | 0.786(0.028) | 0.538(0.172) |
Representation Learning
Representation learning develops data transformations that expose useful structure for prediction, transfer, generation, and control.
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