Table 2 Performance of descriptors generated with the AGBT framework on eight datasets.

From: Algebraic graph-assisted bidirectional transformers for molecular property prediction

Datasets

LD50

IGC50

LC50

LC50DM

LogP

FreeSolv

Lipophilicity

BBBP

Metric

R2

R2

R2

R2

R2

RMSE

RMSE

AUC-ROC

AG-FP

0.647

0.788

0.713

0.75

0.838

1.018

0.664

0.677

BT-FP

0.667

0.839

0.783d

0.763

0.895

1.125

0.626

0.736

BTs-FP

0.617

0.798

0.75

0.829

0.903

1.036

0.57a

0.763b

AGBT-FP

0.671d

0.842d

0.776

0.781

0.885

0.994c

0.663

0.738

AGBTs-FP

0.612

0.805

0.75

0.83d

0.905d

1.039

0.579

0.761

  1. A complete result with multiple evaluation metrics is available in Supplementary Table 7; Best performances are produced on aGBDT, bRF, cSTDNN, and dMTDNN, and are bolded.
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