Vector Field Oriented Diffusion Model for Crystal Material Generation

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.

Unified Model for Crystalline Material Generation

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.

Total Energy

Optimized Crystallographic Graph Generation for 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.

Graph Generation

Equivariant Message Passing Neural Network for Crystal Material Discovery

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.

Property Prediction