CrystalGAN: Learning to Discover Crystallographic Structures with Generative Adversarial Networks

TL;DR

CrystalGAN is a novel generative adversarial network designed to create new stable crystallographic structures, aiding in the discovery of novel materials like hydrides for hydrogen storage.

Contribution

We introduce CrystalGAN, a new GAN architecture tailored for generating complex, chemically stable crystallographic data, advancing materials discovery.

Findings

CrystalGAN successfully generates plausible new crystallographic structures.

The method accelerates the discovery process for stable hydrides.

Generated data shows high chemical stability and diversity.

Abstract

Our main motivation is to propose an efficient approach to generate novel multi-element stable chemical compounds that can be used in real world applications. This task can be formulated as a combinatorial problem, and it takes many hours of human experts to construct, and to evaluate new data. Unsupervised learning methods such as Generative Adversarial Networks (GANs) can be efficiently used to produce new data. Cross-domain Generative Adversarial Networks were reported to achieve exciting results in image processing applications. However, in the domain of materials science, there is a need to synthesize data with higher order complexity compared to observed samples, and the state-of-the-art cross-domain GANs can not be adapted directly. In this contribution, we propose a novel GAN called CrystalGAN which generates new chemically stable crystallographic structures with increased domain complexity. We introduce an original architecture, we provide the corresponding loss functions, and we show that the CrystalGAN generates very reasonable data. We illustrate the efficiency of the proposed method on a real original problem of novel hydrides discovery that can be further used in development of hydrogen storage materials.