2 papers
cond-mat.mtrl-sci2026
Intrinsic Defect Energetics and Fluorine Doping Effects in Li2CO3 and Li2O2: A First-Principles Study
Youjeong Choi, Tasuku Sugiura, Keisuke Mukai +3
Lithium carbonate, Li2CO3, is a thermodynamically stable carbonate phase whose defect energetics are closely related to its stability and decomposition behavior in various lithium-…
cond-mat.mtrl-sci2026
Achieving Robust Extrapolation in Materials Property Prediction via Decoupled Transfer Learning
Tasuku Sugiura, Teruyasu Mizoguchi
Machine learning has revolutionized materials property prediction, yet fails catastrophically when extrapolating beyond training distributions-precisely the capability required for…