DynaCrys: Crystal Generation with Dynamic Space-Group Diffusion

arXiv:2608.07401 · cond-mat.mtrl-sci, cs.LG · Submitted 2026-08-07 · Read on arXiv

Zhuotao Jin, Xiaoyun Wang, Nicholas Brawand, Roman Zubatyuk, Atul Thakur, Eric Qu, Boris Kozinsky, Justin Smith

cond-mat.mtrl-sci, cs.LG

Submitted: 2026-08-07

Updated: 2026-08-10

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• Decoder — 20× in this paper · explained in 2 episodes
• Diffusion Model — 9× in this paper · explained in 10 episodes
• Generator — 8× in this paper · explained in 2 episodes
• Embeddings — 7× in this paper · explained in 2 episodes
• Composition — 6× in this paper · explained in 2 episodes
• Diffusion Models — 5× in this paper · explained in 9 episodes
• Generative Model — 5× in this paper · explained in 2 episodes
• Transformer — 5× in this paper · explained in 2 episodes
• Diffusion Process — 4× in this paper · explained in 2 episodes
• Weight Decay — 4× in this paper · explained in 2 episodes
• Core — 3× in this paper · explained in 2 episodes
• In International Conference on Learning Representations — 3× in this paper
• Adam — 2× in this paper · explained in 3 episodes
• Generative Models — 2× in this paper · explained in 3 episodes
• International Conference on Machine Learning — 2× in this paper
• Transformer Encoder — 2× in this paper · explained in 2 episodes
• Benchmark — 1× in this paper · explained in 2 episodes
• Commentary — 1× in this paper · explained in 2 episodes
• Decode — 1× in this paper · explained in 2 episodes
• Evaluation Framework — 1× in this paper · explained in 3 episodes
• Evaluation Protocol — 1× in this paper · explained in 2 episodes
• Flow Matching — 1× in this paper · explained in 22 episodes
• Foundation Model — 1× in this paper · explained in 3 episodes
• Parameterization — 1× in this paper · explained in 2 episodes
• Point Clouds — 1× in this paper · explained in 2 episodes
• Regularization — 1× in this paper · explained in 3 episodes
• Training Objective — 1× in this paper · explained in 3 episodes
• Transformers — 1× in this paper · explained in 2 episodes
• Wasserstein Distance — 1× in this paper · explained in 6 episodes

Sources

• LeMat-GenBench: A Unified Evaluation Framework for Crystal Generative Models
• SLayerGen: a Crystal Generative Model for all Space and Layer Groups

Related papers

• Mode-selective electron-phonon coupling drives charge density waves in the kagome metals YRu 3 Si 2 and LaRu 3 Si 2
• Direct Raman observation of the quantum metric in a quantum magnet
• Restoring the Surface Magnetic Gap in MnBi 2 Te 4
• ATLAS: A Foundation Neural Sampler for Amorphous Materials
• A Generalizable Machine Learning Framework for Half-Heusler Thermoelectrics
• Nonlinear dynamics in magnonic Fabry-P' e rot resonators: Low-power neuron-like activation and transmission suppression