R ² of yield prediction on Buchwald Hartwig reactions.

R 2	DFT6	Yield-BERT10	Yield-BERT (aug.)27	DRFP (xgboost)
Rand 70/30	0.92	0.95 ± 0.005	0.97 ± 0.003	0.95 ± 0.005
Rand 50/50	0.9	0.92 ± 0.01	0.95 ± 0.01	0.93 ± 0.01
Rand 30/70	0.85	0.88 ± 0.01	0.92 ± 0.01	0.89 ± 0.01
Rand 20/80	0.81	0.86 ± 0.01	0.89 ± 0.01	0.87 ± 0.01
Rand 10/90	0.77	0.79 ± 0.02	0.81 ± 0.02	0.81 ± 0.01
Rand 5/95	0.68	0.61 ± 0.04	0.74 ± 0.03	0.73 ± 0.02
Rand 2.5/97.5	0.59	0.45 ± 0.05	0.61 ± 0.04	0.62 ± 0.04
Test 1	0.8	0.84 ± 0.01	0.8 ± 0.01	0.81 ± 0.01
Test 2	0.77	0.84 ± 0.03	0.88 ± 0.02	0.83 ± 0.003
Test 3	0.64	0.75 ± 0.04	0.56 ± 0.08	0.71 ± 0.001
Test 4	0.54	0.49 ± 0.05	0.43 ± 0.04	0.49 ± 0.004
Avg. 1–4	0.69	0.73	0.58 ± 0.33	0.71 ± 0.16
Avg. overall	0.75 ± 0.12	0.76 ± 0.17	0.778 ± 0.18	0.786 ± 0.14