From the 1 of 21 linked papers with an AI index.
21 papers
Transient Detour and Cooperative Oxygen Exchange in the Polarization Switching of Ferroelectric Hf0.5Zr0.5O2
Ryotaro Sahashi, Po-Yen Chen, Teruyasu Mizoguchi
The paper uses electric-field-driven molecular dynamics with a machine‑learning force field to reveal that polarization switching in hafnium‑zirconium oxide occurs via cooperative…
Toward Auditable AI Scientists: A Hypothesis Evolution Protocol for LLM Agents
Izumi Takahara, Teruyasu Mizoguchi
Large language model (LLM) agents are increasingly expected to play a central role in AI-driven scientific discovery. Equipped with broad knowledge, flexible reasoning, and tool us…
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-…
Transition from Homogeneous to Domain-Wall-Mediated Polarization Switching in BaTiO3: A Machine-Learning Molecular Dynamics Study
Po-Yen Chen, Teruyasu Mizoguchi
Polarization switching in ferroelectric BaTiO3 can proceed through fundamentally different mechanisms - yet the conditions that determine which pathway is realized remain poorly un…
Scale-Dependent Input Representation and Confidence Estimation for LLMs in Materials Property Prediction
Shuichiro Ozawa, Izumi Takahara, Teruyasu Mizoguchi
Large language models (LLMs) are increasingly applied to materials science. However, the relationship between prediction accuracy, input representation, and model scale remains unc…
Inverse Materials Design via Joint Generation of Crystal Structures and Local Electronic Descriptors
Ibuki Okuda, Izumi Takahara, Teruyasu Mizoguchi
Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding th…