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Meeting MS&T21: Materials Science & Technology
Symposium AI for Big Data Problems in Advanced Imaging, Materials Modeling and Automated Synthesis
Presentation Title Discovery of Novel Crystal Structures via Generative Adversarial Networks
Author(s) Taylor D. Sparks, Michael Alverson
On-Site Speaker (Planned) Taylor D. Sparks
Abstract Scope The idea of material discovery has excited and perplexed scientists for centuries. Several methods have been employed to find new types of materials, ranging from replacement of atoms in a crystal structure to advanced machine learning methods for predicting entirely new crystal structures. In this work, we investigate the performance of various Generative Adversarial Network (GAN) architectures to find innovate ways of generating theoretical crystal structures that are synthesizable and stable. Over 300,000 entries from Pearson’s Crystal Database are used for the training of each GAN. The space group number, atomic positions, and lattice parameters are parsed and used to construct an input tensor for each of the network architectures. Several different GAN layer configurations are designed and analyzed, including Wasserstein GANs with weight clipping and gradient penalty, in order to identify a model that can adequately discern symmetry patterns that are present in known material crystal structures.


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