From theory to experiment: transformer-based generation enables rapid discovery of novel reactions

Table 1 Performance metrics for generative model: validity, uniqueness, novelty and chemical feasibility

Reaction type	Validity			Uniqueness	Novelty	Chemical feasibility^a
Reaction type	Reactants	Products	All components	Uniqueness	Novelty	Chemical feasibility^a
Heck reaction	91.64%	96.28%	90.20%	15.03%	44.19%	47.76%

^aThe Chemical feasibility means the fraction of reactions that follow the Heck reactions' rule, such as stereoselectivity, in generated novel reactions

ISSN: 1758-2946