2 papers
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…