Olfacto AI

Do SMILES ao aroma, em português. Um modelo aberto que prevê 138 descritores olfativos a partir da estrutura de uma molécula — com uma galeria de ingredientes brasileiros e um mapa do espaço olfativo.

Resultados (5-fold out-of-fold)

ROC-AUC macro. O ensemble é o que gera as previsões desta página.

0.7516ChemBERTamodelo único
0.8285Morgan + LogRegbaseline clássico
0.8402Ensemble80% fingerprint + 20% ChemBERTa
0.8872OpenPOMensemble de 10 MPNNs (paper)

Mapa de cheiros

Projeção UMAP dos embeddings, colorida por família olfativa. Amostra de 2,540 pontos; os ingredientes brasileiros estão incluídos.

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torradoCachaçaCachaça envelhecidaCervejaGuaranáAçaíCupuaçuMaracujáAbacaxiMangaGoiabaCajuCocoCastanha-do-paráPimenta-do-reinoAlhoCebolaCanelaCravoBaunilhaCacauChocolateLaranjaLimãoTangerinaUvaVinhoMelErva-doceHortelãManjericãoCoentroCamomilaJasmimRosaYerba matePequiJabuticabaPitanga
floralfrutadoverdeamadeiradoespeciadodoceanimalquímicoterrosoalimentaroutro

Ingredientes do Brasil

Moléculas marcantes de ingredientes brasileiros e os aromas previstos pelo ensemble. Estruturas renderizadas com RDKit.

Café

Coffee · Furaneol

  • caramelizado90%
  • doce88%
  • queimado87%
  • morango81%
  • torrado79%

Cachaça

Cachaça · Ethyl acetate

  • etéreo93%
  • rum89%
  • frutado87%
  • acre86%
  • vinho85%

Guaraná

Guaraná · Caffeine

  • amargo83%
  • oleaginoso39%
  • terroso32%
  • torrado24%
  • queimado24%

Cupuaçu

Cupuaçu · Ethyl butanoate

  • frutado94%
  • abacaxi94%
  • maçã91%
  • amanteigado90%
  • banana90%

Maracujá

Passion fruit · Hexyl acetate

  • frutado87%
  • pera86%
  • ceroso86%
  • laranja80%
  • limpo79%

Abacaxi

Pineapple · Ethyl hexanoate

  • abacaxi94%
  • vinho93%
  • conhaque91%
  • banana91%
  • maçã87%

Manga

Mango · Terpinolene

  • pinho87%
  • amadeirado86%
  • limão85%
  • anisado84%
  • fresco80%

Goiaba

Guava · (E)-2-Hexenal

  • banana92%
  • gorduroso91%
  • maçã91%
  • verde90%
  • vegetal90%

Coco

Coconut · gamma-Decalactone

  • gorduroso95%
  • ceroso93%
  • cremoso91%
  • coco89%
  • pêssego89%

Cacau

Cocoa · 2,3,5-Trimethylpyrazine

  • torrado90%
  • oleaginoso89%
  • queimado87%
  • café85%
  • mofado85%

Canela

Cinnamon · Cinnamaldehyde

  • picante93%
  • balsâmico91%
  • canela87%
  • quente86%
  • empoado85%

Cravo

Clove · Eugenol

  • picante93%
  • fenólico87%
  • quente87%
  • doce85%
  • cravo83%

Baunilha

Vanilla · Vanillin

  • doce89%
  • cremoso87%
  • empoado87%
  • baunilha87%
  • fenólico86%

Pimenta-do-reino

Black pepper · Piperine

  • picante89%
  • animal85%
  • doce47%
  • canela46%
  • tropical44%

Alho

Garlic · Allicin

  • alho94%
  • aliáceo93%
  • cebola91%
  • sulfuroso75%
  • metálico59%

Cebola

Onion · Propanethial S-oxide

  • cebola92%
  • aliáceo89%
  • carne80%
  • alho78%
  • sulfuroso70%

Hortelã

Mint · Menthol

  • menta93%
  • refrescante89%
  • terroso86%
  • herbal86%
  • alcanforado86%

Camomila

Chamomile · Bisabolol

  • floral94%
  • balsâmico91%
  • limão88%
  • limpo87%
  • amadeirado85%

Pequi

Pequi · Ethyl hexanoate

  • abacaxi94%
  • vinho93%
  • conhaque91%
  • banana91%
  • maçã87%

Jabuticaba

Jabuticaba · Hexanal

  • gorduroso90%
  • aldeídico89%
  • casca de fruta88%
  • ceroso87%
  • laranja87%

Pitanga

Pitanga · Geraniol

  • cítrico86%
  • ceroso84%
  • fresco83%
  • floral82%
  • rosa80%

Como funciona

O modelo recebe um SMILES — a representação textual da molécula — e retorna a probabilidade de 138 descritores. O ensemble combina um ChemBERTa fine-tunado com um baseline de fingerprints Morgan + regressão logística. O peso de 80% para o fingerprint foi escolhido por validação out-of-fold.

from olfacto.ensemble import EnsemblePredictor

predictor = EnsemblePredictor.from_pretrained(
    "SamuelCagnani/olfacto-chemberta-138",
    "data/odor_labels_ptbr.json",
    "fingerprint.joblib",
)
for p in predictor.predict("CCO", top_k=5):
    print(p.label_pt_br, round(p.probability, 3))