Fig. 4: Schematic illustration of the coarse-grained MD-Bayesian ML method for optimizing conductivity of polymer electrolytes (reproduced from Wang et al.75). | Communications Chemistry

Fig. 4: Schematic illustration of the coarse-grained MD-Bayesian ML method for optimizing conductivity of polymer electrolytes (reproduced from Wang et al.75).

From: Materials discovery of ion-selective membranes using artificial intelligence

Fig. 4

In this approach, using the coarse-graining process, new materials are designed (stage 2) using the discrete chemical species (anions, backbone polymers, and secondary site of polymers) obtained from stage 1. Afterward, the relationship for properties was predicted using the Bayesian optimization (BO) in stage 3. Reprinted with permission from75. Copyright 2020 American Chemical Society.

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