Coupling reaction yield intelligent prediction method based on attention convolutional neural network
A convolutional neural network, intelligent prediction technology, applied in neural learning methods, biological neural network models, neural architectures, etc., can solve problems such as labor, time, and money
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[0051] Such as Figure 1-4 As shown, the present invention proposes a method for intelligent prediction of coupling reaction yield based on attention convolutional neural network, and the specific steps include data acquisition of chemical component feature descriptors, model construction and intelligent prediction of yield.
[0052] Step 1) data acquisition of chemical component feature descriptors; need to use relevant chemical software (the chemical software used in the present invention is Spartan), input reagent structure and reaction components in the software interface, so that the software automatically extracts feature descriptors to describe each response. Its specific implementation steps include:
[0053] (1.1) All variables in the Buchwald-Hartwig amination reaction, including 15 halides, 4 ligands, 3 substrates, and 23 additives, were input sequentially in the Spartan software, and the variables were arranged and combined after extracting feature descriptors.
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