Leveraging Language Model Multitasking To Predict C–H Borylation Selectivity
Ruslan Kotlyarov,
Konstantinos Papachristos,
Geoffrey P. F. Wood
et al.
Abstract:C−H borylation is a high-value transformation in the synthesis of lead candidates for the pharmaceutical industry because a wide array of downstream coupling reactions is available. However, predicting its regioselectivity, especially in drug-like molecules that may contain multiple heterocycles, is not a trivial task. Using a data set of borylation reactions from Reaxys, we explored how a language model originally trained on USPTO_500_MT, a broad-scope set of patent data, can be used to predict the C−H boryla… Show more
How much chemistry can be described by looking only at each atom, its neighbours and its next-nearest neighbours? We present a method for predicting reaction sites based only on a...
How much chemistry can be described by looking only at each atom, its neighbours and its next-nearest neighbours? We present a method for predicting reaction sites based only on a...
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