97 citations · 198 across the 6 of their papers we have counts for
11 papers · 1 filter
ZEBRA-Prop: A Zero-Shot Embedding-Based Rapid and Accessible Regression Model for Materials Properties
Ryoma Yamamoto, Akira Takahashi, Kei Terayama +2
Large language models (LLMs) exhibit substantial potential across diverse scientific disciplines, including materials science. A property prediction framework, ZEBRA-Prop (Zero-Sho…
Deep Learning-Based Extraction of Promising Material Groups and Common Features from High-Dimensional Data: A Case of Optical Spectra of Inorganic Crystals
Akira Takahashi, Yu Kumagai, Arata Takamatsu +1
We report an interpretation method for deep learning models that allows us to handle high-dimensional spectral data in materials science. The proposed method uses feature extractio…
Switchable Electric Dipole from Polaron Localization in Dielectric Crystals
Kazuki Morita, Yu Kumagai, Fumiyasu Oba +1
Ferroelectricity in crystals is associated with the displacement of ions or rotations of polar units. Here we consider the dipole created by donor doping () and the correspond…
Data-Mining Element Charges in Inorganic Materials
Yu Ding, Yu Kumagai, Fumiyasu Oba +1
Oxidation states are well-established in chemical science teaching and research. We data-mine more than 168,000 crystallographic reports to find an optimal allocation of oxidation…
Finite-size corrections for defect-involving vertical transitions in supercell calculations
Tomoya Gake, Yu Kumagai, Christoph Freysoldt +1
A correction method for vertical transition levels (VTLs) involving defect states calculated with a supercell technique is formulated and its effectiveness is systematically verifi…
Energetics and electronic structure of native point defects in -Ga2O3
Takuma Kobayashi, Tomoya Gake, Yu Kumagai +2
We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects (Ga and O vacancies, interstitials, and a Ga vacanc…