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Inverse Design in Porous Materials Using Artificial Neural Networks

preprint
submitted on 12.04.2019 and posted on 12.04.2019 by Baekjun Kim, Sangwon Lee, Jihan Kim
Generating optimal nanomaterials using artificial neural networks can potentially lead to a significant revolution in future materials design. Although progress has been made in creating small and simple molecules, complex materials such as crystalline porous materials have yet to be generated using any of the neural networks. In this work, we have for the first time implemented a generative adversarial network that uses a training set of 31,713 known zeolites to produce 14 crystalline porous materials. Our neural network takes in inputs in the form of energy and material dimensions and we show that zeolites with a user-desired range of 4 kJ/mol methane heat of adsorption can be reliably produced using our neural network. The fine-tuning of user-desired capability can potentially accelerate materials development as it demonstrates a successful case of inverse design in porous materials.

History

Email Address of Submitting Author

good4488@kaist.ac.kr

Institution

Korea Advanced Institute of Science and Technology

Country

Republic of Korea

ORCID For Submitting Author

0000-0001-6256-3843

Declaration of Conflict of Interest

We declare no conflict of Interest

Version Notes

1st submission

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