Figure 5.
An all-round chemical research conducted by the AI-Chemist. (A) The order of metal recommendation and the frequency of metal co-occurrence by machine reading. (B) The overpotential values of 207 Try–Error experiments carried out by the mobile robot and workstations. (C) An example of the simulated structure generated by molecular dynamics. (D) The simulated OER reaction path. (E) The prediction results of three catalytic properties by neural network models, where GOH is the free energy change of the hydroxyl adsorption, GO is the free energy change of the oxygen atom adsorption and Δe is the charge transfer during hydroxyl adsorption. (F) The prediction results of overpotential by the neural network model calibrated by experimental data. Inset: dimensionality reduction plot by principal component analysis (PCA) for predicted overpotentials of all exhaustive samples. (G) Kiviat diagram of composition ratios and (H) polarization curves of the optimal sample suggested by the Bayesian model and the best samples by Try–Error experiments.