Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge

10 August 2018, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Is chemistry discoverable or can it only be invented? – this is the question of a computer scientist and a philosopher of science when looking at application of artificial intelligence methods for developing new chemical entities and new chemical transformations. This study confirms that, at least today, chemistry is, in part, discoverable from past history of chemical research – the accumulated chemical data contains hidden rules of chemistry, which can be exploited to discover new reaction pathways. This is shown using a stochastic block model approach, trained on chemical reaction data obtained from Reaxys®.


Reaction Networks
Graph theory
Reaction prediction
Stochastic Block Models


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