Fig. 4: SchNet4AIM predictions in extrapolation regimes: electronics of a 1,3-dipolar cycloaddition. | Nature Communications

Fig. 4: SchNet4AIM predictions in extrapolation regimes: electronics of a 1,3-dipolar cycloaddition.

From: Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors

Fig. 4

Evolution of the atomic charges of the main atoms involved in the reaction (a), the total molecular charge of each of the reactants (b), and the electron delocalization between the terminals atoms (1,3 and 4,7) of both species (c). Atomic or molecular charges are denoted as Q, whereas the term δ is used to refer to the delocalized electron counts. Solid and dashed lines are used to represent the predicted (SchNet4AIM) and observed data, respectively. The SchNet4AIM models are tested in never-seen (extrapolation) regions of the chemical space. All values are reported in electrons (e−) relative to the progress of the reaction coordinate (χ). The atomic labels correspond to the numbering shown in Fig. 3. d The transition state of the reaction, showing the emergent C–C and C–O bonds that will be formed, is also shown. Source data are provided as a Source Data file.

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