3 papers
cs.LG2026
MiAD: Mirage Atom Diffusion for De Novo Crystal Generation
Andrey Okhotin, Maksim Nakhodnov, Nikita Kazeev +3
In recent years, diffusion-based models have demonstrated exceptional performance in searching for simultaneously stable, unique, and novel (S.U.N.) crystalline materials. However,…
cond-mat.mtrl-sci2025
Wyckoff Transformer: Generation of Symmetric Crystals
Nikita Kazeev, Wei Nong, Ignat Romanov +4
Crystal symmetry plays a fundamental role in determining its physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization beh…
cond-mat.mtrl-sci2025
Multi-property directed generative design of inorganic materials through Wyckoff-augmented transfer learning
Shuya Yamazaki, Wei Nong, Ruiming Zhu +3
Accelerated materials discovery is an urgent demand to drive advancements in fields such as energy conversion, storage, and catalysis. Property-directed generative design has emerg…