Machine {learning|studying|understanding|finding out|mastering} (ML) {methods|techniques|strategies|approaches|procedures|solutions} have {great|fantastic|excellent|wonderful|good|terrific} {potential|possible|prospective} to transform chemical discovery by accelerating the exploration of chemical space and drawing scientific insights from {data|information}. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, {modern|contemporary|modern day} chemical reaction ML models, {such as|like|including|for example|for instance|which include} {those|these} {based on|according to|depending on|determined by} graph neural networks (GNNs), {must be|should be|has to be|have to be} {trained|educated} on {a large|a sizable|a big} {amount of|quantity of|level of|volume of} labelled {data|information} {in order to|to be able to|as a way to|in an effort to|so as to|so that you can} {avoid|steer clear of|stay away from|keep away from|prevent|stay clear of} overfitting the {data|information} and {thus|therefore|hence|as a result} possessing low accuracy and transferability. {In this|Within this} {work|function|perform|operate}, we propose a {strategy|technique|method|approach|tactic} to leverage unlabelled {data|information} to {learn|discover|find out|understand|study} {accurate|correct|precise} ML models for {small|little|tiny|modest|smaller|compact} labelled chemical reaction {data|information}. We {focus|concentrate} on an old and prominent problem—classifying reactions into distinct families—and {build|develop|construct|create|make} a GNN model for this {task|job|activity|process}. We {first|initial|very first|1st|initially} pretrain the model on unlabelled reaction {data|information} {using|utilizing|making use of|employing|working with|applying} unsupervised contrastive {learning|studying|understanding|finding out|mastering} {and then|and after that|after which|then} fine-tune it on a {small|little|tiny|modest|smaller|compact} {number of|quantity of|variety of} labelled reactions. The contrastive pretraining learns by {making|creating|producing|generating} the representations of two augmented versions of a reaction {similar|comparable|equivalent|related} to {each other|one another} but distinct from other reactions. We propose chemically {consistent|constant} reaction augmentation {methods|techniques|strategies|approaches|procedures|solutions} that {protect|shield|safeguard|defend|guard} the reaction center and {find|discover|locate|uncover|come across|obtain} {they are|they’re|they may be} the {key|important|crucial|essential} for the model to extract relevant {information|info|details|data|facts|information and facts} from unlabelled {data|information} to {aid|help} the reaction classification {task|job|activity|process}. The transfer {learned|discovered} model outperforms a supervised model {trained|educated} from scratch by {a large|a sizable|a big} margin. {Further|Additional}, it {consistently|regularly} performs {better|much better|far better|greater|superior|improved} than models {based on|according to|depending on|determined by} {traditional|conventional|standard|classic|regular} rule-driven reaction fingerprints, which have {long|lengthy|extended} been the default {choice|option|selection|decision} for {small|little|tiny|modest|smaller|compact} datasets. {In addition to|Along with|As well as} reaction classification, the effectiveness {of the|from the|in the|on the|with the|of your} {strategy|technique|method|approach|tactic} is tested on regression datasets; the {learned|discovered} GNN-based reaction fingerprints {can also|may also|also can} be {used|utilized|employed|utilised|applied|made use of} to navigate the chemical reaction space, which we demonstrate by querying for {similar|comparable|equivalent|related} reactions. The {strategy|technique|method|approach|tactic} {can be|may be|could be|might be|is often|is usually} readily applied to other predictive reaction {problems|issues|difficulties|troubles|challenges|complications} to uncover the {power|energy} of unlabelled {data|information} for {learning|studying|understanding|finding out|mastering} {better|much better|far better|greater|superior|improved} models {with a|having a|using a} {limited|restricted} {supply|provide} of labels. AM-Imidazole-PA-Boc Order 6-Chloro-3-fluoro-2-methoxypyridine Data Sheet PMID:23522542
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