Predicting the outcomes of organic reactions via machine learning: are current descriptors sufficient?
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SUBMITTER: Skoraczynski G
PROVIDER: S-EPMC5472585 | biostudies-literature | 2017 Jun
REPOSITORIES: biostudies-literature
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Predicting the outcomes of organic reactions via machine learning: are current descriptors sufficient?
Skoraczyński G G Dittwald P P Miasojedow B B Szymkuć S S Gajewska E P EP Grzybowski B A BA Gambin A A
Scientific reports 20170615 1
As machine learning/artificial intelligence algorithms are defeating chess masters and, most recently, GO champions, there is interest - and hope - that they will prove equally useful in assisting chemists in predicting outcomes of organic reactions. This paper demonstrates, however, that the applicability of machine learning to the problems of chemical reactivity over diverse types of chemistries remains limited - in particular, with the currently available chemical descriptors, fundamental mat ...[more]
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