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Machine learning modeling of superconducting critical temperature

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npj Computational Materials 2018年第1期3卷 405-418页

作者： Valentin Stanev Corey Oses A.Gilad Kusne Efrain Rodriguez Johnpierre Paglione Stefano Curtarolo Ichiro takeuchi Department of Materials Science and Engineering University of MarylandCollege ParkMD 20742-4111USA Center for Nanophysics and Advanced Materials University of MarylandCollege ParkMD 20742USA Department of Mechanical Engineering and Materials Science Duke UniversityDurhamNC 27708USA Center for Materials Genomics Duke UniversityDurhamNC 27708USA National Institute of Standards and Technology GaithersburgMD 20899USA Department of Chemistry and Biochemistry University of MarylandCollege ParkMD 20742USA Department of Physics University of MarylandCollege ParkMD 20742USA Fritz-Haber-Institut der Max-Planck-Gesellschaft 14195 Berlin-DahlemGermany

Superconductivity has been the focus of enormous research effort since its discovery more than a century ago.Yet,some features of this unique phenomenon remain poorly understood;prime among these is the connection between superconductivity and chemical/structural properties of materials.To bridge the gap,several machine learning schemes are developed herein to model the critical temperatures(T_(c))of the 12,000+known superconductors available via the SuperCon database.Materials are first divided into two classes based on their T_(c) values,above and below 10 K,and a classification model predicting this label is trained.The model uses coarse-grained features based only on the chemical compositions.It shows strong predictive power,with out-of-sample accuracy of about 92%.Separate regression models are developed to predict the values of T_(c) for cuprate,iron-based,and low-T_(c) compounds.These models also demonstrate good performance,with learned predictors offering potential insights into the mechanisms behind superconductivity in different families of materials.To improve the accuracy and interpretability of these models,new features are incorporated using materials data from the AFLOW Online Repositories.Finally,the classification and regression models are combined into a single-integrated pipeline and employed to search the entire Inorganic Crystallographic Structure Database(ICSD)for potential new superconductors.We identify>30 non-cuprate and non-iron-based oxides as candidate materials.

关键词： learning critical offering

LD抽运的Cr^(4+)∶YAG被动调QNd∶YAG激光器

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中国激光 2002年第5期29卷 385-388页

作者：陈卫标 Nobuo takeuchi 中国科学院上海光学精密机械研究所上海201800 CEReS 千叶大学

研究了不同谐振腔下不同透射率的Cr4 + ∶YAG调Q的激光输出特性。采用透射率为 82 %的Cr4 + ∶YAG ,在抽运功率 1 1W时 ,激光重复频率小于 3kHz,单脉冲能量达 2 0 μJ ,可以作为微脉冲激光雷达的发射光源。分析和比较了实验结果和理论计... 详细信息

研究了不同谐振腔下不同透射率的Cr4 + ∶YAG调Q的激光输出特性。采用透射率为 82 %的Cr4 + ∶YAG ,在抽运功率 1 1W时 ,激光重复频率小于 3kHz,单脉冲能量达 2 0 μJ ,可以作为微脉冲激光雷达的发射光源。分析和比较了实验结果和理论计算。

关键词： Cr:YAG被动调Q Nd:YAG激光器激光二级管抽运

Deep learning ferroelectric polarization distributions from STEM data via with and without atom finding

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npj Computational Materials 2021年第1期7卷 1342-1352页

作者： Christopher T.Nelson Ayana Ghosh Mark Oxley Xiaohang Zhang Maxim Ziatdinov Ichiro takeuchi Sergei V.Kalinin Center for Nanophase Materials Sciences Oak Ridge National LaboratoryOak RidgeTNUSA Computational Sciences and Engineering Division Oak Ridge National LaboratoryOak RidgeTNUSA Department of Materials Science and Engineering University of MarylandCollege ParkMDUSA

Over the last decade,scanning transmission electron microscopy(STEM)has emerged as a powerful tool for probing atomic structures of complex materials with picometer precision,opening the pathway toward exploring ferroelectric,ferroelastic,and chemical phenomena on the atomic scale.Analyses to date extracting a polarization signal from lattice coupled distortions in STEM imaging rely on discovery of atomic positions from intensity maxima/minima and subsequent calculation of polarization and other order parameter fields from the atomic displacements.Here,we explore the feasibility of polarization mapping directly from the analysis of STEM images using deep convolutional neural networks(DCNNs).In this approach,the DCNN is trained on the labeled part of the image(i.e.,for human labelling),and the trained network is subsequently applied to other images.We explore the effects of the choice of the descriptors(centered on atomic columns and grid-based),the effects of observational bias,and whether the network trained on one composition can be applied to a different one.This analysis demonstrates the tremendous potential of the DCNN for the analysis of high-resolution STEM imaging and spectral data and highlights the associated limitations.

关键词： Deep network ferroelectric

Combinatorial Synthesis and High-Throughput Characterization of Microstructure and Phase Transformation in Ni-Ti-Cu-V Quaternary Thin-Film Library

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Engineering 2020年第6期6卷 637-643页

作者： Naila M.Al Hasan Huilong Hou Suchismita Sarkar Sigurd Thienhaus Apurva Mehta Alfred Ludwig Ichiro takeuchi Department of Materials Science and Engineering University of MarylandCollege ParkMD 20742USA Stanford Synchrotron Radiation Lightsource SLAC National Accelerator LaboratoryMenlo ParkCA 94025USA Werkstoffe der Mikrotechnik Ruhr-Universitat BochumBochum 44801Germany

Ni-Ti-based shape memory alloys(SMAs)have found widespread use in the last 70 years,but improving their functional stability remains a key quest for more robust and advanced applications.Named for their ability to retain their processed shape as a result of a reversible martensitic transformation,SMAs are highly sensitive to compositional variations.Alloying with ternary and quaternary elements to finetune the lattice parameters and the thermal hysteresis of an SMA,therefore,becomes a challenge in materials exploration.Combinatorial materials science allows streamlining of the synthesis process and data management from multiple characterization techniques.In this study,a composition spread of Ni-Ti-Cu-V thin-film library was synthesized by magnetron co-sputtering on a thermally oxidized Si wafer.Composition-dependent phase transformation temperature and microstructure were investigated and determined using high-throughput wavelength dispersive spectroscopy,synchrotron X-ray diffraction,and temperature-dependent resistance measurements.Of the 177 compositions in the materials library,32 were observed to have shape memory effect,of which five had zero or near-zero thermal hysteresis.These compositions provide flexibility in the operating temperature regimes that they can be used in.A phase map for the quaternary system and correlations of functional properties are discussed w让h respect to the local microstructure and composition of the thin-film library.

关键词： Ni-Ti-Cu-V alloys Combinatorial materials science Quaternary alloys Shape memory alloys Thin-film library Elastocaloric cooling Thermoelastic cooling Phase transformation High-throughput characterization Property mapping Machine learning

High-throughput research on superconductivity

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Chinese Physics B 2018年第12期27卷 9-15页

作者：秦明阳林泽丰魏忠旭朱北沂袁洁 Ichiro takeuchi 金魁 Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China Songshan Lake Materials Laboratory Dongguan 523808China Department of Materials Science and Engineering and Center for Nanophysics and Advanced MaterialsUniversity of MarylandCollege ParkMaryland 20742USA

As an essential component of the Materials Genome Initiative aiming to shorten the period of materials research and development, combinatorial synthesis and rapid characterization technologies have been playing a more and more important role in exploring new materials and comprehensively understanding materials properties. In this review, we discuss the advantages of high-throughput experimental techniques in researches on superconductors. The evolution of combinatorial thin-film technology and several high-speed screening devices are briefly introduced. We emphasize the necessity to develop new high-throughput research modes such as a combination of high-throughput techniques and conventional methods.

关键词： superconductivity materials genome initiative high-throughput experimental technology high-throughput research mode

Recent advances in particulate drug delivery systems: Oral, pulmonary, and ophthalmic administrations

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Asian Journal of Pharmaceutical Sciences 2016年第1期11卷 3-4页

作者： Hirofumi takeuchi Kohei Tahara Risako Onodera Gifu Pharmaceutical University

Colloidal drug carriers such as liposomes,lipid emulsions,and polymeric nanoparticles have great potential to deliver drugs effectively.Preparation of nano-crystals of API has also received much attention to design dosage forms to complete effective drug delivery.A variety of investigations have been carried out toward the design of an optimal particulate system.

关键词： Drug delivery systems Liposomes Administration routes Absorption

Influence of bromoalkyloxy side chain on mesomorphic behavior in heterocyclic 7-(4-bromoalkyloxy)-3-(4′-decyloxyphenyl)-4H- 1-benzopyran-4-ones

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Chinese Chemical Letters 2011年第8期22卷 947-950页

作者： Guan Yeow Yeap Tze Nee Chan Wan Sinn Yam Daisuke takeuchi Masato M.Ito Liquid Crystal Research Laboratory School of Chemical SciencesUniversity Sains Malaysia11800 MindenMalaysia Chemical Resources Laboratory(Mailbox RI-03) Tokyo Institute of Technology 4259 NagatsutaMidori-kuYokohama 226-8503Japan Department of Environmental Engineering for Symbiosis Faculty of EngineeringSoka UniversityHachiojiTokyo 192-8577Japan

A new homologous series of isoflavone-based ethers,7-（4-bromoalkyloxy）-3-（4＇-decyloxyprienyl）-4H-1-benzopyran-4-ones were synthesized and characterized.The mesomorphic properties of all homologues were investigated by differential scanning calorimetry（DSC） and polarizing optical microscopy（POM）.Enantiotropic smectic A（SmA） phase was observed for all homologues.The structure-property study was carried out by comparing the mesomorphic behavior of the homologues with those previously reported analogues.The bromine atom from the alkyloxy side chain of the benzene ring fused to the heterocyclic moiety was found to be capable of changing the mesomorphic properties.

关键词： Heterocyclic Isoflavone Enantiotropic

Comparison of Anticancer Drug Preparation Techniques between Chemotherapy Specialist Pharmacists and Non-Chemotherapy Pharmacists Using Eye-Tracking Techniques

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Pharmacology & Pharmacy 2023年第8期14卷 229-238页

作者： Yuka Miyachi Yukina Miyagi Saori Gocho Chika Nakayama Masayuki Ejiri Masayuki takeuchi Masafumi Ohnishi Taeyuki Oshima College of Pharmacy Kinjo Gakuin University Nagoya Japan Graduate School of Medicine Aichi Medical University Nagakute Japan Department of Pharmacy Nagoya Ekisaikai Hospital Nagoya Japan Faculty of Pharmacy Gifu University of Medical Science Kani Japan Department of Pharmacy Aichi Medical University Hospital Nagakute Japan

Anticancer drug preparation by pharmacists is a critical task directly related to medical incidents. This study examined the factors influencing medical errors in chemotherapy, that is, errors by specialist pharmacists (CPh) and pharmacists in other departments (NCPh), by measuring their gaze during the preparation of anticancer drugs. The eye-tracking results showed that the gazing time of NCPh was significantly longer than that of CPh for items such as “preparation of a closed-system device” and “preparation of the syringe” and all preparation times (P < 0.05). The NCPh were not assigned to prepare drugs on a regular basis, indicating their lack of familiarity with the process. There was no significant difference in gaze ratio between CPh and NCPh. This outcome was suggested to be a result of the use of an anticancer drug preparation support system. The results for the pupil diameter variation rate showed that NCPh were significantly more mydriatic in the “mixing injections” category than CPh. However, CPh tended to be more mydriatic in the “checking” category. CPh exhibited a smooth workflow and focused on the important items to be checked. This study showed that the differences in procedure flow and concentration points may lead to errors. Furthermore, the results are of interest from the perspective of medical incident prevention. They will be useful in identifying potential human factors, such as where the pharmacist focuses their attention by measuring eye movements.

关键词： Eye Tracking Medicine Inspection Anticancer Drug Pharmacists

New simulation model for bone formation markers in osteoporosis patients treated with once-weekly teriparatide

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Bone Research 2014年第4期2卷 252-258页

作者： Sakae Tanaka Taiji Adachi Tatsuhiko Kuroda Toshitaka Nakamura Masataka Shiraki Toshitsugu Sugimoto Yasuhiro takeuchi Mitsuru Saito John P Bilezikian Department of Orthopaedic Surgery Faculty of MedicineUniversity of TokyoTokyoJapan Department of Biomechanics Institute for Frontier Medical SciencesKyoto UniversityKyotoJapan Medical Affairs Department Asahi Kasei Pharma CorporationTokyoJapan National Center for Global Health and Medicine TokyoJapan Research Institute and Practice for Involutional Diseases NaganoJapan Internal Medicine 1 Shimane University Faculty of MedicineIzumoJapan Toranomon Hospital Endocrine Center TokyoJapan Department of Orthopaedic Surgery Jikei University School of MedicineTokyoJapan Metabolic Bone Diseases Program Division of EndocrinologyDepartment of MedicineCollege of Physicians and SurgeonsColumbia UniversityNew YorkUSA

Daily 20-mg and once-weekly 56.5-mg teriparatide（parathyroid hormone 1–34） treatment regimens increase bone mineral density（BMD） and prevent fractures, but changes in bone turnover markers differ between the two regimens. The aim of the present study was to explain changes in bone turnover markers using once-weekly teriparatide with a simulation model. Temporary increases in bone formation markers and subsequent decreases were observed during once-weekly teriparatide treatment for 72 weeks. These observations support the hypothesis that repeated weekly teriparatide administration stimulates bone remodeling, replacing old bone with new bone and leading to a reduction in the active remodeling surface. A simulation model was developed based on the iterative remodeling cycle that occurs on residual old bone. An increase in bone formation and a subsequent decrease were observed in the preliminary simulation. For each fitted time point, the predicted value was compared to the absolute values of the bone formation and resorption markers and lumbar BMD. The simulation model strongly matched actual changes in bone turnover markers and BMD. This simulation model indicates increased bone formation marker levels in the early stage and a subsequent decrease. It is therefore concluded that remodeling-based bone formation persisted during the entire treatment period with once-weekly teriparatide.

关键词： bone New simulation model for bone formation markers in osteoporosis patients treated with once-weekly teriparatide BMD