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cond-mat.mtrl-sci2025
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models
Daniel Levy, Siba Smarak Panigrahi, Sékou-Oumar Kaba +5
Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crysta…
cond-mat.mtrl-sci2024
Deconstructing equivariant representations in molecular systems
Kin Long Kelvin Lee, Mikhail Galkin, Santiago Miret
Recent equivariant models have shown significant progress in not just chemical property prediction, but as surrogates for dynamical simulations of molecules and materials. Many of…