{Throughout|All through} the history of chemistry, human efforts to {design|style|design and style} functional molecules have {caused|brought on|triggered} the discovery of {numerous|many|several|quite a few|a lot of|various} theories. {Recently|Lately|Not too long ago}, artificial intelligence (AI)-enabled de novo molecular generators (DNMGs) have automated molecular {design|style|design and style} {based on|according to|depending on|determined by} data-driven or simulation-based {property|home|house} estimates, eliminating the {need|require|want|need to have|will need|have to have} for chemical-theory-based {guidelines|recommendations|suggestions}. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, {it is|it’s|it really is|it truly is|it can be|it is actually} unclear {whether|whether or not|regardless of whether|no matter whether|no matter if|irrespective of whether} these DNMGs can {discover|uncover|learn|find out} theories that elucidate molecular {design|style|design and style} and chemistry. Herein, we demonstrate that an AI-enhanced DNMG can {discover|uncover|learn|find out} a chemical theory {regarding|concerning|relating to|with regards to} the molecular structure. We attempted to elucidate the theory {used|utilized|employed|utilised|applied|made use of} by the DNMG to {generate|produce|create} pure organic molecules (consisting of H, C, N, and O) for absorbing long-wavelength light by observing the functional group enrichment of molecules {during|throughout|in the course of|for the duration of|through} the density-functional-theory-based generation. {Although|Even though|Though|Despite the fact that|While} the DNMG initially targeted diketone and aniline derivatives, it later focused on quinone derivatives {with a|having a|using a} {long|lengthy|extended} absorption wavelength, as if it {found|discovered|identified|located} a rule for chemical constitutions relevant to colour, previously {known as|referred to as|called|generally known as} Armstrong’s quinonoid theory, which claimed that the colour originates from 1,4-quinon derivatives. {Additionally|In addition|Furthermore|Moreover|Also|On top of that}, the DNMG shows the {potential|possible|prospective} of 1,2-quinone derivatives as chromophores, as demonstrated by our experimental validation by synthesising {one|1|a single|one particular} mimetic generated molecule. This study confirms that DNMGs {have the|possess the} {potential|possible|prospective} to {discover|uncover|learn|find out} and expand chemical theories. 2-Bromo-5-chloropyridin-3-ol In stock Buy1260385-00-9 PMID:23074147
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