[17a-S2_204-1~13] 23.1 Joint Session N "Informatics"

12:15 PM - 12:30 PM JST(3:15 AM - 3:30 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation Award

[17a-S2_204-13] Inverse Materials Design via Simultaneous Generation of Crystal Structures and Local Electronic Structures

〇(M1)Ibuki Okuda¹, Izumi Takahara¹, Teruyasu Mizoguchi² (1.Sch. of Eng., UTokyo, 2.IIS, UTokyo)

Keywords:

Inverse design,Generative model,Diffusion model

Aiming to achieve the inverse design of materials with desired properties through the explicit consideration of local electronic structures, which govern physical properties, we extended the diffusion-based generative model, MatterGen. Our proposed model simultaneously generates crystal structures, Bader charges, and compressed representations of DOS, conditioned on target properties. In this talk, we will assess the physical validity of the generated electronic states and discuss how this simultaneous generation affects the stability and diversity of the resulting materials.