Numerical models of PDEs, boundary conditions, and initial conditions were constructed based on mechanisms' definitions in textbooks (see Supplementary Information). Moreover, the numerical models' parameters, including but not limited to, the numbers and values of scan rate v and Supplementary Information) for a comprehensive yet even exploration of the mechanism's corresponding domain in the {v, i(E)}n space, i.e. the corresponding kinetic zone diagrams. As the experimental voltammograms typically contain Gaussian-type noise due to background and instrumentation, Gaussian noise of varying degrees of standard deviation σ relative to the maximal current densities were added to the simulated voltammograms, resulting in the training set {v, i(E, σ)}n (n = 1 to 6) (examples in Fig. ). The addition of Gaussian noise not only better reflects the realistic electrochemical data but also increases the algorithm's tolerance towards noises in automatic mechanism categorization 14 (vide infra).