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Computational discovery of polymer electrolytes with Bayesian optimization and high-throughput molecular dynamics simulations
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DOI：10.1016/j.matt.2026.102922.png)
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Abstract
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• Computationally optimized a large hypothetical polymer electrolyte space • Developed a literature- and chemistry-inspired Bayesian optimization framework • Revealed insights into the design of next-generation polymer electrolytes • Confirmed chemical fragments that enhance ion-hopping in polymer electrolytes
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17.5
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2.5K
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1.8W
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