Diffusion-Driven Generation of Novel Crystalline Materials with Target Optical Properties

Ivan Kruglov, Liudmila Klimova, Alexey Arsenin, Valentyn Volkov, Kostya S. Novoselov

Submission Type: I want my submission to be considered for both oral and poster presentation.

Keywords: Diffusion models, optical materials, graph neural networks, birefringence, density functional theory

TL;DR: Diffusion-based generation of crystalline materials with target optical properties enables discovery of transparent, highly birefringent compounds such as CaMoN₂ beyond existing materials repositories.

Confirmation Of Submission Requirements: I submit an abstract. It uses the template provided on the submission page and is no longer than 2 pages.

Submission Number: 61