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Hiroyuki Hayashi

Publications and source records attributed to Hiroyuki Hayashi.

16 recordsLinked to original sources
arXiv2025

AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions

Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, predict, and design. In this roadmap we provide a forward-looking view of AI-enabled science across biology, chemistry, climate science, mathematics, materials science, physics, self-driving laboratories and unconventional computing. Several shared themes emerge: the need for diverse and trustworthy data, transferable electronic-structure and interatomic models, AI systems integrated into end-to-end scientific workflows that connect simulations to experiments and generative systems grounded in synthesisability rather than purely idealised phases. Across domains, we highlight how large foundation models, active learning and self-driving laboratories can close loops between prediction and validation while maintaining reproducibility and physical interpretability. Taken together, these perspectives outline where AI-enabled science stands today, identify bottlenecks in data, methods and infrastructure, and chart concrete directions for building AI systems that are not only more powerful but also more transparent and capable of accelerating discovery in complex real-world environments.

physics.soc-ph↗
arXiv2025

Geometry on ruled surfaces with finite multiplicity

We consider ruled surfaces with finite multiplicity. We study behaviors of the striction curves and the singularities of the ruled surfaces. We also give geometric meanings of invariants related to the ruled surfaces.

math.DG↗
arXiv2024

Geometry of curves passing through Whitney umbrella

We study geometry of curves passing through a Whitney umbrella by using a Darboux frame along it. We define three invariants by using Frenet-Serre type formula relating to the geodesic curvature, the normal curvature, and the geodesic torsion. We investigate the degrees of divergence and the top-terms of these invariants and their geometric meanings. We also consider a developable surface along the curve.

math.DG↗
arXiv2023

Hibikino-Musashi@Home 2023 Team Description Paper

This paper describes an overview of the techniques of Hibikino-Musashi@Home, which intends to participate in the domestic standard platform league. The team has developed a dataset generator for the training of a robot vision system and an open-source development environment running on a human support robot simulator. The robot system comprises self-developed libraries including those for motion synthesis and open-source software works on the robot operating system. The team aims to realize a home service robot that assists humans in a home, and continuously attend the competition to evaluate the developed system. The brain-inspired artificial intelligence system is also proposed for service robots which are expected to work in a real home environment.

cs.RO↗
arXiv2022

Hibikino-Musashi@Home 2022 Team Description Paper

Our team, Hibikino-Musashi@Home (HMA), was founded in 2010. It is based in Japan in the Kitakyushu Science and Research Park. Since 2010, we have annually participated in the RoboCup@Home Japan Open competition in the open platform league (OPL).We participated as an open platform league team in the 2017 Nagoya RoboCup competition and as a domestic standard platform league (DSPL) team in the 2017 Nagoya, 2018 Montreal, 2019 Sydney, and 2021 Worldwide RoboCup competitions.We also participated in theWorld Robot Challenge (WRC) 2018 in the service-robotics category of the partner-robot challenge (real space) and won first place. Currently, we have 27 members from nine different laboratories within the Kyushu Institute of Technology and the university of Kitakyushu. In this paper, we introduce the activities that have been performed by our team and the technologies that we use.

cs.RO↗
arXiv2022

LO-mode phonon of KCl and NaCl at 300 K by inelastic X ray scattering measurements and first principles calculations

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 calculation with the stochastic self-consistent harmonic approximation. Spectral shapes of the IXS measurements and calculated spectral functions agreed well. We analyzed the calculated spectral functions that provide higher resolutions of the spectra than the IXS measurements. Due to strong anharmonicity, the spectral functions of these phonon branches have several peaks and the LO modes along $Γ$--L paths are disconnected.

cond-mat.mtrl-sci↗
arXiv2017

Compositional descriptor-based recommender system accelerating the materials discovery

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 the presence of numerous currently unknown compounds. A powerful machine-learning strategy is mandatory to discover new inorganic compounds from all chemical combinations. Herein we propose a descriptor-based recommender-system approach to estimate the relevance of chemical compositions where stable crystals can be formed [i.e., chemically relevant compositions (CRCs)]. As well as data-driven compositional similarity used in the literature, the use of compositional descriptors as a prior knowledge can accelerate the discovery of new compounds. We validate our recommender systems in two ways. Firstly, one database is used to construct a model, while another is used for the validation. Secondly, we estimate the phase stability for compounds at expected CRCs using density functional theory calculations.

cond-mat.mtrl-sci↗
arXiv2017

Matrix- and tensor-based recommender systems for the discovery of currently unknown inorganic compounds

Chemically relevant compositions (CRCs) and atomic arrangements of inorganic compounds have been collected as inorganic crystal structure databases. Machine-learning is a unique approach to search for currently unknown CRCs from vast candidates. Herein we propose matrix- and tensor-based recommender system approaches to predict currently unknown CRCs from database entries of CRCs. Firstly, the performance of the recommender system approaches to discover currently unknown CRCs is examined. A Tucker decomposition recommender system shows the best discovery rate of CRCs as the majority of the top 100 recommended ternary and quaternary compositions correspond to CRCs. Secondly, systematic density functional theory (DFT) calculations are performed to investigate the phase stability of the recommended currently unknown CRCs. The phase stability of the 27 compositions reveals that 23 currently unknown compounds are stable. These results indicate that the recommender system has great potential to accelerate the discovery of new compounds.

cond-mat.mtrl-sci↗
arXiv2017

Thermoelectric phase diagram of the SrTiO3-SrNbO3 solid solution system

Thermoelectric energy conversion - the exploitation of the Seebeck effect to convert waste heat into electricity - has attracted an increasing amount of research attention for energy harvesting technology. Niobium-doped strontium titanate (SrTi1-xNbxO3) is one of the most promising thermoelectric material candidates, particularly as it poses a much lesser environmental risk in comparison to materials based on heavy metal elements. Two-dimensional electron confinement, e.g. through the formation of superlattices or two-dimensional electron gases, is recognized as an effective strategy to improve the thermoelectric performance of SrTi1-xNbxO3. Although electron confinement is closely related to the electronic structure, the fundamental electronic phase behavior of the SrTi1-xNbxO3 solid solution system has yet to be comprehensively investigated. Here, we present a thermoelectric phase diagram for the SrTi1-xNbxO3 (0.05 =< x =< 1) solid solution system, which we derived from the characterization of epitaxial films. We observed two thermoelectric phase boundaries in the system, which originate from the step-like decrease in carrier effective mass at x ~ 0.3, and from a local minimum in carrier relaxation time at x ~ 0.5. The origins of these phase boundaries are considered to be related to isovalent/heterovalent B-site substitution: parabolic Ti 3d orbitals dominate electron conduction for compositions with x < 0.3, whereas the Nb 4d orbital dominates when x > 0.3. At x ~ 0.5, a tetragonal distortion of the lattice, in which the B-site is composed of Ti4+ and Nb4+ ions, leads to the formation of tail-like impurity bands, which maximizes the electron scattering. These results provide a foundation for further research into improving the thermoelectric performance of SrTi1-xNbxO3.

cond-mat.mtrl-sci↗
arXiv2016

Representation of compounds for machine-learning prediction of physical properties

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 adopt a procedure for generating a systematic set of descriptors from simple elemental and structural representations. First it is applied to a large dataset composed of the cohesive energy for about 18000 compounds computed by density functional theory (DFT) calculation. As a result, we obtain a kernel ridge prediction model with a prediction error of 0.041 eV/atom, which is close to the "chemical accuracy" of 1 kcal/mol (0.043 eV/atom). The procedure is also applied to two smaller datasets, i.e., a dataset of the lattice thermal conductivity (LTC) for 110 compounds computed by DFT calculation and a dataset of the experimental melting temperature for 248 compounds. We examine the performance of the descriptor sets on the efficiency of Bayesian optimization in addition to the accuracy of the kernel ridge regression models. They exhibit good predictive performances.

cond-mat.mtrl-sci↗
arXiv2015

Choice of basis vectors for conventional unit cells revisited

Band diagrams often pass through special $\mathbf{k}$-vector points with "irrational" fractional coordinates such as some Brillouin zone vertices and centers of edges. Use of "standard" primitive cells as defined by Setyawan and Curtarolo [Comp. Mater. Sci. 49, 299] is convenient for band diagram and effective mass calculations because the definitions and coordinates of special $\mathbf{k}$-vector points including "irrational" fractional points are provided, but their basis vectors are taken differently and/or special $\mathbf{k}$-vector point definitions differ from the crystallographic convention in many cases. On the other hand, the Bilbao Crystallographic Server [Bulg. Chem. Commun. 43, 183] defines special $\mathbf{k}$-vector points based on crystallographic convention; however, symbols for "irrational" special $\mathbf{k}$-vector points are not defined. Obviously there is a need for a crystallographic convention-friendly scheme to describe such "irrational" special $\mathbf{k}$-vector points. This paper outlines an algorithm that is relatively straightforward to implement in software to bridge between crystallographic conventional cells and "standard" primitive cells by retaking basis vectors. The procedure is expected to ease systematic electronic and phonon band calculations.

cond-mat.mtrl-sci↗
arXiv2015

Discovery of low thermal conductivity compounds with first-principles anharmonic lattice dynamics calculations and Bayesian optimization

Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within a limited exploration space. Here we report the virtual screening of a library containing 54,779 compounds. Our strategy is to search the library through Bayesian optimization using for the initial data the LTC obtained from first-principles anharmonic lattice dynamics calculations for a set of 101 compounds. We discovered 221 materials with very low LTC. Two of them have even an electronic band gap < 1 eV, what makes them exceptional candidates for thermoelectric applications. In addition to those newly discovered thermoelectric materials, the present strategy is believed to be powerful for many other applications in which chemistry of materials are required to be optimized.

cond-mat.mtrl-sci↗
arXiv2012

Thermal Structure of a Protoplanetary Disk around HD163296: A Study of Vertical Temperature Distribution by CO Emission Lines

This paper presents observations of a protoplanetary disk around Herbig Ae star HD 163296 in 12CO (J=1-0), 12CO (J=3-2), 13CO (J=1-0), and 13CO (J=3-2) emission lines. Double-peaked emission profiles originating from the rotating circumstellar disk were detected in all the lines. The disk parameters were estimated from model calculation in which the radial distribution of temperature or surface density inside the disk has a power-law form. The surface density should be sufficiently high so that the disk is optically thick for all the CO lines, as discussed in previous studies based on interferometric observations. The temperature and outer radius of the disk were also confirmed to be consistent with the previous results. Taking advantage of difference in position of the photosphere among the CO lines, we revealed temperature distribution in vertical direction. The temperature of 12CO (J=3-2) emitting region is about twice higher than that of any other CO emitting region; the former is about 59 K while the latter is about 31 K at 100 AU from the central star, suggesting that there are at least two distinct temperature regions. The best fit temperature for 13CO (J=1-0) that should trace the deepest region of the disk is even lower, implying that there is also a different temperature region in deep inside of the disk. Such vertical temperature distribution in a disk was identified both in T Tauri and Herbig Ae stars (e.g., DM Tau, AB Aur, and HD 31648), and this should be a common feature in protoplanetary disks.

astro-ph.EP↗
arXiv2007

How to detect a possible correlation from the information of a sub-system in quantum mechanical systems

A possibility to detect correlations between two quantum mechanical systems only from the information of a subsystem is investigated. For generic cases, we prove that there exist correlations between two quantum systems if the time-derivative of the reduced purity is not zero. Therefore, an experimentalist can conclude non-zero correlations between his/her system and some environment if he/she finds the time-derivative of the reduced purity is not zero. A quantitative estimation of a time-derivative of the reduced purity with respect to correlations is also given. This clarifies the role of correlations in the mechanism of decoherence in open quantum systems.

quant-ph↗
arXiv2006

Awaking of ferromagnetism in GaMnN through control of Mn valence

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 monitored by Mn-L2,3 near edge x-ray absorption fine structure (NEXAFS) technique. Doped Mn ions are present at substitutional sites of Ga both before and after the hydrogenation. No secondary phase can be detected. Major valency of Mn changes from +3 to +2 by the hydrogenation. The present result supports the model that the ferromagnetism occurs when Mn2+ and Mn3+ are coexistent and holes in the mid- gap Mn band mediate the magnetic coupling.

cond-mat.mtrl-sci↗