Fig. 4: Establishment and validation of regioselectivity prediction model. | Nature Communications

Fig. 4: Establishment and validation of regioselectivity prediction model.

From: In-depth insight into structure-reactivity/regioselectivity relationship of Lewis acid catalyzed cascade 4πe-cyclization/dicycloexpansion reaction

Fig. 4

a Framework for predicting priority of cycloexpansion (m vs n) by DFT calculations combined with ML algorithms; b Explanations of generating features ΔΔG-R1/R2, ΔΔG-m/n and ΔΔG, LA = In(SbF6)3; c Performance of ML algorithms for regioselectivity predicting; d Reliability testing of SVR algorithm′s outputs.

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