Multivariate chemical reaction optimization involving catalytic systems {is a|is really a|is actually a|can be a|is often a|is usually a} non-trivial {task|job|activity|process} {due to|because of|as a result of|on account of|resulting from|as a consequence of} the {high|higher} {number of|quantity of|variety of} tuneable parameters and discrete {choices|options|selections|alternatives|possibilities}. Closed-loop optimization featuring active Machine {Learning|Studying|Understanding|Finding out|Mastering} (ML) represents a {powerful|potent|effective|strong|highly effective} {strategy|technique|method|approach|tactic} for automating reaction optimization. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, the translation of chemical reaction {conditions|circumstances|situations} into a machine-readable format comes {with the|using the|with all the|together with the} challenge of {finding|discovering|locating|obtaining|acquiring|getting} {highly|extremely|very|hugely} informative {features|attributes|functions|characteristics|capabilities|options} which accurately capture the {factors|elements|aspects|variables|components|things} for reaction {success|achievement|good results|accomplishment|results} and {allow|permit|enable|let} the model to {learn|discover|find out|understand|study} {efficiently|effectively}. Herein, we {compare|evaluate|examine} the efficacy of {different|various|distinct|diverse|unique|distinctive} calculated chemical descriptors {for a|to get a|for any} {high|higher} throughput generated dataset to {determine|figure out|decide|establish|ascertain|identify} the {impact|influence|effect} on a supervised ML model when predicting reaction yield. Then, the {effect|impact} of featurization and size {of the|from the|in the|on the|with the|of your} initial dataset {within|inside} a closed-loop reaction optimization was examined. {Finally|Lastly|Ultimately}, the balance {between|in between|among|amongst|involving} descriptor complexity and dataset size was {considered|regarded as|deemed|regarded|viewed as|thought of}. {Ultimately|In the end|Eventually}, tailored descriptors {did not|didn’t} outperform {simple|easy|straightforward|basic|uncomplicated|very simple} generic representations, {however|nevertheless|nonetheless|even so|on the other hand|having said that}, a {larger|bigger} initial dataset accelerated reaction optimization. Ethyl 2-amino-5-methoxynicotinate Purity 5-Fluoro-2-hydroxybenzonitrile supplier PMID:23805407
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