3 papers
cs.LG2026
Crystal-GFN: sampling crystals with desirable properties and constraints
Mila AI4Science, :, Alex Hernandez-Garcia +11
The discovery of novel solid-state materials, such as electrocatalysts, super-ionic conductors, or photovoltaic materials, plays a critical role in addressing various global challe…
cond-mat.mtrl-sci2025
Adsorption energies are necessary but not sufficient to identify good catalysts
Shahana Chatterjee, Alexander Davis, Lena Podina +7
As a core technology for green chemical synthesis and electrochemical energy storage, electrocatalysis is central to decarbonization strategies aimed at combating climate change. I…
cond-mat.mtrl-sci2025
OBELiX: A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes
Félix Therrien, Jamal Abou Haibeh, Divya Sharma +10
Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved…