. 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 3:

Results for forward reaction prediction. T5Chem achieved comparable performance with molecular transformer model on this individual task. The bold entries highlight the best-performing approach.

Model	Mixed			Separated
	Top-1 (%)	Top-2 (%)	Top-5 (%)	Top-1 (%)	Top-2 (%)	Top-5 (%)
Seq2seq¹⁵	–	–	–	80.3	84.7	87.5
WLDN5¹³	–	–	–	80.6	90.5	93.4
Molecular Transformer¹⁶	88.6^*	92.4^*	94.2^*	88.8	92.6	94.4
T5Chem	88.9	92.9	95.2	90.4	94.2	96.4

It is Unclear whether data augmentation strategy has been used for these results.