Taishiro Wakamiya on Muck Rack

Taishiro Wakamiya

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Articles

Artificial catalyst generation for the oxygen reduction reaction using conditional variational autoencoder and atomistic calculations

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By Atsushi Ishikawa, Taishiro Wakamiya
| Nature Verified
Abstract We developed a method that generates catalyst structures for the oxygen reduction reaction (ORR) by combining atomistic-scale calculations with a conditional variational autoencoder (CVAE). The CVAE was trained with overpotential (η) and alloy formation energy (Eform) as conditional labels and used to generate new structures. The neural-network potential (NNP) was used to evaluate η and Eform for the generated materials.
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