Table 2 Comparison of the FART models with previously published work using state-of-the-art binary classifiers as given in refs. 9,46,55,56,57,58,59

From: A chemical language model for molecular taste prediction

 

Reference

Model name

Classifier

n

Accuracy

F1

AUROC

Sweet/non-sweet

Tuwani et al.55

BitterSweet

AdaBoost

161

0.834

0.856

0.883

 

Fritz et al.56

VirtualSweet

RF

403

0.893

0.888

0.951

 

Bo et al.57

SweetMLP-Fingerprint

MLP

444

0.900

0.940

 

Lee et al.58

BoostSweet

Consensus

459

0.899

0.907

0.961

 

Yang et al.59

ChemSweet

RF

241

0.920

0.971

 

This work

FART augmented

Transformer

2254

0.926

0.944

0.978

 

This work

FART confidence

Transformer

2129

0.938

0.954

0.984

Bitter/non-bitter

Tuwani et al.55

BitterSweet

RF

154

0.819

0.838

0.880

 

Fritz et al.56

VirtualBitter

RF

323

0.898

0.882

0.956

 

Charoenkwan et al.46

BERT4Bitter

Transformer

128

0.922

0.964

 

Bo et al.57

BitterMLP-Descriptor

MLP

446

0.820

0.940

 

This work

FART augmented

Transformer

2254

0.958

0.778

0.951

 

This work

FART confidence

Transformer

2129

0.970

0.830

0.965

Sour/non-sour

Fritz et al.56

VirtualSour

RF

133

0.977

0.842

0.994

 

This work

FART augmented

Transformer

2254

0.980

0.906

0.994

 

This work

FART confidence

Transformer

2129

0.986

0.935

0.997

Umami/non-umami

This work

FART augmented

Transformer

2254

0.998

0.5

0.989

 

This work

FART confidence

Transformer

2129

0.998

0.5

0.989

  1. The best scores in each taste category are highlighted in bold. Despite being trained for multi-class prediction, FART outperforms state-of-the-art methods specifically trained on predicting only sweet/non-sweet, bitter/non-bitter, sour/non-sour and umami/non-umami, respectively. The size of the test set (n) is also reported.
  2. RF Random forest, MLP Multi-layer perceptron.