3 papers
cond-mat.mtrl-sci2026
GEODE: Symmetry-Preserving Cartesian Diffusion for Crystal Generation
Yuchen Lou, Alex M. Ganose
Most known inorganic crystals exhibit symmetric atomic arrangements, yet generative models often fail to reproduce them. Explicitly enforcing these symmetries has so far yielded fe…
cond-mat.mtrl-sci2026
Six Open Questions in Machine-Learned Interatomic Potential Foundation Models
Isabel Creed, Tim Rein, Ingvars Vitenburgs +21
Machine-learned interatomic potentials (MLIPs) have had a profound impact on molecular modelling in recent years, promising to resolve the long-standing tension between the scale a…
cond-mat.mtrl-sci2024
Discovery of highly anisotropic dielectric crystals with equivariant graph neural networks
Yuchen Lou, Alex M. Ganose
Anisotropy in crystals plays a pivotal role in many technological applications. For example, anisotropic electronic and thermal transport are thought to be beneficial for thermoele…