Yaël Fregier — accepted AI-conference papers

2024

Vector Field Oriented Diffusion Model for Crystal Material Generation

Astrid Klipfel, Yaël Fregier, Adlane Sayede, Zied Bouraoui

AAAI 2024technical

Discovering crystal structures with specific chemical properties has become an increasingly important focus in material science. However, current models are limited in their ability to generate new crystal lattices, as they only consider atomic positions or chemical composition. To address this issu…

Cited by 15 Source ↗PDF ↗code ↗Scholar ↗

2023

Equivariant Message Passing Neural Network for Crystal Material Discovery

Astrid Klipfel, Zied Bouraoui, Olivier Peltre, Yaël Fregier, Najwa Harrati, Adlane Sayede

AAAI 2023technical

Automatic material discovery with desired properties is a fundamental challenge for material sciences. Considerable attention has recently been devoted to generating stable crystal structures. While existing work has shown impressive success on supervised tasks such as property prediction, the progr…

Cited by 11 Source ↗PDF ↗code ↗Scholar ↗