{To improve|To enhance} the {performance|overall performance|efficiency|functionality} of data-driven reaction prediction models, {a new|a brand new} {data|information} augmentation {method|technique|approach|strategy|system|process} for augmenting {data|information} volumes is presented that aims to add fake {data|information} in {training|coaching|instruction|education} dataset. This {method|technique|approach|strategy|system|process} is only {pay|spend} {attention|interest|focus|consideration} to small-scale reactions, and manually generates fake {data|information} {which is|that is|which can be} chemical and credible molecules by replacing functional groups in reaction {sites|websites|web sites|internet sites|web-sites|web pages}. And we {call|contact|get in touch with} this {method|technique|approach|strategy|system|process} as virtual {data|information} augmentation. {Additionally|In addition|Furthermore|Moreover|Also|On top of that}, the transformer model is introduced to {explore|discover} the effectiveness of virtual {data|information} augmentation {method|technique|approach|strategy|system|process} {in the|within the|inside the} {task|job|activity|process} of reaction prediction {based on|according to|depending on|determined by} {small|little|tiny|modest|smaller|compact} {data|information} sets. We apply our {method|technique|approach|strategy|system|process} to {five|5} classic coupling reactions, {the results|the outcomes} show that the {overall|general|all round} {performance|overall performance|efficiency|functionality} {of the|from the|in the|on the|with the|of your} transformer-baseline model and transformer-transfer {learning|studying|understanding|finding out|mastering} model combined with virtual {data|information} augmentation {method|technique|approach|strategy|system|process} is {obviously|clearly|certainly|naturally|definitely|of course} {improved|enhanced}, {compared to|in comparison to|in comparison with|when compared with} raw datasets. {Especially|Particularly|Specifically|Specially|In particular} for Suzuki reaction, combining transfer {learning|studying|understanding|finding out|mastering} {strategy|technique|method|approach|tactic} and virtual {data|information} augmentation {method|technique|approach|strategy|system|process}, reaches top-1 accuracy of 97.8%. To sum up, virtual {data|information} augmentation {can be|may be|could be|might be|is often|is usually} {used|utilized|employed|utilised|applied|made use of} as a measure to face up {the problem|the issue} of insufficient {data|information} and {significantly|considerably|substantially|drastically} improves the {performance|overall performance|efficiency|functionality} of reaction prediction. BuySilver(I) carbonate 1426246-59-4 Data Sheet PMID:23329650
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