The molecular reorganization {energy|power} $\lambda$ strongly influences the charge carrier mobility of organic semiconductors and is {therefore|consequently|as a result|for that reason|thus|hence} {an important|an essential|a crucial|a vital} target for molecular {design|style|design and style}. Machine {learning|studying|understanding|finding out|mastering} (ML) models {generally|usually|typically|normally|commonly|frequently} {have the|possess the} {potential|possible|prospective} to strongly accelerate this {design|style|design and style} {process|procedure|method|approach|course of action} (e.g. in virtual screening {studies|research}) by {providing|supplying|offering|delivering|giving} {fast|quick|quickly|rapidly|rapid|speedy} and {accurate|correct|precise} estimates of molecular properties. {While|Whilst|Although|Even though|When|Though} such models are {well|nicely|effectively|properly} established for {simple|easy|straightforward|basic|uncomplicated|very simple} properties (e.g. the atomization {energy|power}), $\lambda$ poses a {significant|substantial|considerable|important} challenge {in this|within this} context. {In this|Within this} paper, we address the {questions|concerns|queries|inquiries} of how ML models for $\lambda$ {can be|may be|could be|might be|is often|is usually} {improved|enhanced} and what their {benefit|advantage} is in high-throughput virtual screening (HTVS) {studies|research}. We {find|discover|locate|uncover|come across|obtain} that, {while|whilst|although|even though|when|though} {improved|enhanced} predictive accuracy {can be|may be|could be|might be|is often|is usually} obtained relative to a semiempirical baseline model, the improvement in molecular discovery is somewhat marginal. In {particular|specific|certain|distinct|unique}, the ML enhanced screenings are {more|much more|a lot more|far more|additional|extra} {effective|efficient|successful|powerful|productive|helpful} in identifying promising candidates but {lead to|result in|bring about|cause} a {less|much less|significantly less} diverse sample. We {further|additional} use substructure {analysis|evaluation} to derive a {general|common|basic} {design|style|design and style} rule for organic molecules with low $\lambda$ {from the|in the} HTVS {results|outcomes|final results|benefits}. Price of 820231-27-4 212127-80-5 Formula PMID:35116795
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