no code implementations • 20 Dec 2023 • Astrid Klipfel, Yaël Fregier, Adlane Sayede, Zied Bouraoui
Discovering crystal structures with specific chemical properties has become an increasingly important focus in material science.
1 code implementation • 7 Jun 2023 • Astrid Klipfel, Yaël Frégier, Adlane Sayede, Zied Bouraoui
With the aim of training graph-based generative models of new material discovery, we propose an efficient tool to generate cutoff graphs and k-nearest-neighbours graphs of periodic structures within GPU optimization.
1 code implementation • 7 Jun 2023 • Astrid Klipfel, Yaël Frégier, Adlane Sayede, Zied Bouraoui
One of the greatest challenges facing our society is the discovery of new innovative crystal materials with specific properties.
1 code implementation • 1 Feb 2023 • Astrid Klipfel, Olivier Peltre, Najwa Harrati, Yaël Fregier, Adlane Sayede, Zied Bouraoui
Automatic material discovery with desired properties is a fundamental challenge for material sciences.