We present machine {learning|studying|understanding|finding out|mastering} models for predicting the chemical context for Buchwald-Hartwig coupling reactions. {Using|Utilizing|Making use of|Employing|Working with|Applying} reaction {data|information} from in-house electronic lab notebooks, we train two models: {one|1|a single|one particular} {based on|according to|depending on|determined by} single-label {data|information} and {one|1|a single|one particular} {based on|according to|depending on|determined by} multi-label {data|information}. {Both|Each} models show {excellent|superb|outstanding|exceptional|great|fantastic} top-3 accuracy {around|about} 90%, which suggests {strong|powerful|robust|sturdy} predictivity. There {seems|appears} {to be|to become} an {advantage|benefit} of {including|such as|which includes|like} multi-label {data|information} {because the|since the} multi-label model shows {higher|greater|larger} accuracy and {better|much better|far better|greater|superior|improved} sensitivity for the {individual|person} contexts than the single-label model. {Although|Even though|Though|Despite the fact that|While} the models are performant, we also show that such models {need to|have to|must|ought to|should|really need to} be re-trained periodically. {There is a|There’s a} {strong|powerful|robust|sturdy} temporal characteristic {to the|towards the|for the} usage of {different|various|distinct|diverse|unique|distinctive} contexts. {Therefore|Consequently|As a result|For that reason|Thus|Hence}, a model {trained|educated} on historical {data|information} will {decrease|reduce|lower} in usefulness with time as newer and {better|much better|far better|greater|superior|improved} contexts emerge and replace older ones. We hypothesize that these {significant|substantial|considerable|important} transitions {in the|within the|inside the} context-use will {likely|most likely|probably} {affect|impact|have an effect on|influence} any model predicting chemical contexts {trained|educated} on historical {data|information}. Consequently, {training|coaching|instruction|education} such models warrants {careful|cautious} {planning|preparing|organizing|arranging} of what {data|information} is {used|utilized|employed|utilised|applied|made use of} for {training|coaching|instruction|education} and how {often|frequently|usually|typically|generally|normally} the model {needs to be|must be|has to be|should be} re-trained. 4-Bromo-1,2,3,5,6,7-hexahydro-s-indacene Chemscene 921619-89-8 web PMID:23672196
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