474 citations · 961 across the 9 of their papers we have counts for
9 papers
AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions
Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price +65
Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, p…
LO-mode phonon of KCl and NaCl at 300 K by inelastic X ray scattering measurements and first principles calculations
Atsushi Togo, Hiroyuki Hayashi, Terumasa Tadano +2
Longitudinal-optical (LO) mode phonon branches of KCl and NaCl were measured using inelastic X-ray scattering (IXS) at 300 K and calculated by the first-principles phonon calculati…
Compositional descriptor-based recommender system accelerating the materials discovery
Atsuto Seko, Hiroyuki Hayashi, Isao Tanaka
Structures and properties of many inorganic compounds have been collected historically. However, it only covers a very small portion of possible inorganic crystals, which implies t…
Matrix- and tensor-based recommender systems for the discovery of currently unknown inorganic compounds
Atsuto Seko, Hiroyuki Hayashi, Hisashi Kashima +1
Chemically relevant compositions (CRCs) and atomic arrangements of inorganic compounds have been collected as inorganic crystal structure databases. Machine-learning is a unique ap…
Thermoelectric phase diagram of the SrTiO3-SrNbO3 solid solution system
Yuqiao Zhang, Bin Feng, Hiroyuki Hayashi +4
Thermoelectric energy conversion - the exploitation of the Seebeck effect to convert waste heat into electricity - has attracted an increasing amount of research attention for ener…
Representation of compounds for machine-learning prediction of physical properties
Atsuto Seko, Hiroyuki Hayashi, Keita Nakayama +2
The representations of a compound, called "descriptors" or "features", play an essential role in constructing a machine-learning model of its physical properties. In this study, we…
Discovery of low thermal conductivity compounds with first-principles anharmonic lattice dynamics calculations and Bayesian optimization
Atsuto Seko, Atsushi Togo, Hiroyuki Hayashi +3
Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease L…
Choice of basis vectors for conventional unit cells revisited
Yoyo Hinuma, Atsushi Togo, Hiroyuki Hayashi +1
Band diagrams often pass through special -vector points with "irrational" fractional coordinates such as some Brillouin zone vertices and centers of edges. Use of "stan…
Awaking of ferromagnetism in GaMnN through control of Mn valence
Saki Sonoda, Isao Tanaka, Fumiyasu Oba +10
Room temperature ferromagnetism of GaMnN thin films is awaked by a mild hydrogenation treatment of samples synthesized by molecular beam epitaxy. Local environment of Mn atoms is m…