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Automated molecule design by computers is an essential topic in materials informatics. Still, generating practical structures is not easy because of the difficulty in treating material stability, synthetic difficulty, mechanical properties, and other miscellaneous parameters, often leading to the generation of junk molecules. The problem is tackled by introducing supervised/unsupervised machine learning and quantum-inspired annealing. This autonomous molecular design system can help experimental researchers discover practical materials more efficiently. Like the human design process, new molecules are explored based on knowledge of existing compounds. A new solid-state polymer electrolyte for lithium-ion batteries is designed and synthesized, giving a promising room temperature conductivity of 10 -5 S cm -1 with reasonable thermal, chemical, and mechanical properties., (© 2022 Wiley-VCH GmbH.)

A newly designed radical polymer with a polynorbornene backbone and unsaturated derivative of tetramethylpyrrolidine 1-oxyl (PROXYL) as pendant groups displays reversible redox at 3.75 V (vs Li/Li + ). The robust polymer design enables the high voltage while maintaining a promising cyclability (over 1000 cycles). The polymer is also beneficial as an additive to the regular lithium iron phosphate electrodes, where the quickly responding organic material facilitates the charging reactions catalytically., (© 2021 Wiley-VCH GmbH.)

A poly(ethylene sulfide) backbone is introduced as the main chain of a radical polymer. Anionic ring-opening polymerization of an episulfide monomer substituted with 2,2,6,6tetramethylpiperidin1oxyl (TEMPO), a robust nitroxide radical, yields the corresponding polythioether. Compared to the traditional poly(ethylene oxide) backbone, the new polymer shows a lower glass transition temperature (-10 °C), and about threefold higher solid-state ionic conductivity. The polythioether is also shown to improve the charge/discharge properties of a cathode in solid-state lithium-ion batteries., (© 2021 Wiley-VCH GmbH.)