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Table 1 Method comparison results on Buchwald-Hartwig HTE dataset

From: MetaRF: attention-based random forest for reaction yield prediction with a few trails

 

RMSE \(\downarrow\)

\(R^{2}\) \(\uparrow\)

MAE \(\downarrow\)

MetaRF

12.6401

0.7738

8.6850

Random forest [10, 16]

15.6535

0.6538

11.1477

DRFP [42]

15.7849

0.6470

10.9302

RXNFP [43, 44]

27.4131

0.0032

23.8348

Neural network [45]

16.4294

0.6179

12.4626

Support vector machine [46]

18.1927

0.5322

14.2696

Linear model [47]

16.9791

0.5928

13.3449

GemNet [48]

18.6455

0.5245

14.0498

  1. The bold values represent the performance of the proposed method
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Journal of Cheminformatics

ISSN: 1758-2946

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