272 citations · 438 across the 26 of their papers we have counts for
6 papers · 1 filter
Generative design of inorganic materials
Jose Recatala-Gomez, Haiwen Dai, Zhu Ruiming +9
Materials discovery is fundamental to advance next-generation technologies as well as for sustainable and circular economy. Beyond computational screening, generative models are ef…
Time-local stochastic equation of motion for solid ionic electrolytes
Aleksandr Rodin, Ben Andrew Olsen, Andrey Ustyuzhanin +1
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Buildin…
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…
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…
Predicting ionic conductivity in solids from the machine-learned potential energy landscape
Artem Maevskiy, Alexandra Carvalho, Emil Sataev +5
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batter…
Local-time formula for dissipation in solid ionic electrolytes
A. Rodin, B. A. Olsen, A. Ustyuzhanin +2
When ions move through solids, they interact with the solid's constituent atoms and cause them to vibrate around their equilibrium points. This vibration, in turn, modifies the pot…