. Author manuscript; available in PMC: 2023 Mar 28.

Published in final edited form as: J Chem Inf Model. 2022 Mar 10;62(6):1376–1387. doi: 10.1021/acs.jcim.1c01467

Table 5:

Results for reaction yield prediction on C-N coupling reactions. The bold entries highlight the best-performing approach.

R ²	DFT⁴³	MFF⁴⁴	Yield-BERT⁵³	T5Chem
Random 70/30	0.92	0.927 ± 0.007	0.951 ± 0.005	0.970 ± 0.003
Test 1	0.80	0.851	0.838	0.811
Test 2	0.77	0.713	0.836	0.907
Test 3	0.64	0.635	0.738	0.789
Test 4	0.54	0.184	0.538	0.627
Avg. Test 1-4	0.69 ± 0.104	0.596 ± 0.251	0.738 ± 0.122	0.785 ± 0.094