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Towards understanding structure–property relations in materials with interpretable deep learning

npj Computational Materials 2023年第1期9卷 157-168页

作者： Tien-Sinh Vu Minh-Quyet Ha Duong-Nguyen Nguyen Viet-Cuong Nguyen Yukihiro Abe Truyen Tran Huan Tran Hiori Kino Takashi Miyake koji tsuda Hieu-Chi Dam Japan Advanced Institute of Science and Technology NomiIshikawaJapan HPC SYSTEMS Inc. MinatoTokyoJapan Applied Artificial Intelligence Institute Deakin UniversityGeelongVICAustralia School of Materials Science and Engineering Georgia Institute of TechnologyAtlantaGAUSA Research and Services Division of Materials Data and Integrated System National Institute for Materials ScienceTsukubaIbarakiJapan Research Center for Computational Design of Advanced Functional Materials National Institute of Advanced Industrial Science and TechnologyTsukubaIbarakiJapan Department of Computational Biology and Medical Sciences Graduate School of Frontier SciencesUniversity of TokyoKashiwa-shiChiba-kenJapan International Center for Synchrotron Radiation Innovation Smart(SRIS) Tohoku UniversityAoba-kuSendaiJapan

Deep learning(DL)models currently employed in materials research exhibit certain limitations in delivering meaningful information for interpreting predictions and comprehending the relationships between structure and material *** address these limitations,we propose an interpretable DL architecture that incorporates the attention mechanism to predict material properties and gain insights into their structure–property *** proposed architecture is evaluated using two well-known datasets(the QM9 and the Materials Project datasets),and three in-house-developed computational materials ***–test–split validations confirm that the models derived using the proposed DL architecture exhibit strong predictive capabilities,which are comparable to those of current state-of-the-art ***,comparative validations,based on first-principles calculations,indicate that the degree of attention of the atoms’local structures to the representation of the material structure is critical when interpreting structure–property relationships with respect to physical *** properties encompass molecular orbital energies and the formation energies of *** proposed architecture shows great potential in accelerating material design by predicting material properties and explicitly identifying crucial features within the corresponding structures.

关键词： properties property structure

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Fine-grained optimization method for crystal structure prediction

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npj Computational Materials 2018年第1期3卷 379-386页

作者： Kei Terayama Tomoki Yamashita Tamio Oguchi koji tsuda Graduate school of Frontier Sciences the University of Tokyo5-1-5Kashiwa-no-haKashiwaChibaJapan RIKEN Center for Advanced Intelligence Project 1-4-1 NihonbashiChuo-kuTokyo 103-0027Japan Graduate school of Medicine Kyoto UniversityYoshida-Konoe-choSakyo-kuKyoto 606-8507Japan Center for Materials research by Information Integration Research and ServicesDivision of Materials Data and Integrated SystemNational Institute for MaterialsScience1-2-1 SengenTsukubaIbaraki 305-0047Japan Institute of Scientific and Industrial Research Osaka University8-1 MihogaokaIbarakiOsaka 567-0047Japan

Crystal structure prediction based on first-principles calculations is often achieved by applying relaxation to randomly generated initial *** a structure requires multiple optimization *** is time consuming to fully relax all the initial structures,but it is difficult to figure out which initial structure leads to the optimal solution in *** this paper,we propose a optimization method for crystal structure prediction,called Look Ahead based on Quadratic Approximation,that optimally assigns optimization steps to each candidate *** allows us to identify the most stable structure with a minimum number of total local optimization *** simulations using known systems Si,NaCl,Y_(2)Co_(17),Al_(2)O_(3),and GaAs showed that the computational cost can be reduced significantly compared to random *** method can be applied for controlling all kinds of local optimizations based on first-principles calculations to obtain best results under restricted computational resources.

关键词： structure grain optimization

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Neural plasticity in Parkinson's disease: a neuroimaging perspective

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Neural Regeneration Research 2024年第6期19卷 1203-1205页

作者： Christina Andica koji Kamagata Department of Radiology Juntendo University Graduate School of Medicine Faculty of Health Data Science Juntendo University

Parkinson’s disease(PD) is a progressive neurodegenerative disorder characterized primarily by classical motor signs of bradykinesia,rigidity,tremors,and postural instability usually manifesti ng unilate rally or at least *** disease involves a loss of dopaminergic neurons projecting from the substantia nigra pars compacta to the dorsal striatum,

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Hydrogen Permeation Characteristics of Pd-CuMembrane in Plasma Membrane Reactor

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Energy Engineering 2024年第2期121卷 259-272页

作者： Muhd Hadi Iskandar Abd Razak Motoki tsuda YukioHayakawa Shinji Kambara Graduate School of Engineering Gifu UniversityGifu501-1193Japan

Hydrogen is an alternative energy source that has the potential to replace fossil *** of the hydrogen applications is as a material for Polymer Electrolyte Membrane Fuel Cells(PEMFC)in fuel cell ***-purity hydrogen can be obtained using a hydrogen separation membrane to prevent unwanted contaminants from potentially harming the PEMFC *** this study,we fabricated a plasma membrane reactor and investigated the permeation performance of a hydrogen separation membrane in a plasma membrane reactor utilizing atmospheric pressure *** result showed the hydrogen permeation rate increasing with time as reactor temperature is increased through joule *** decreasing the gap length of the reactor from 2 to 1 mm,the hydrogen permeation rate increases by up to 40%.The hydrogen permeation rate increases by 30%when pressure is applied to the plasma membrane reactor by up to 100 kPa.

关键词： Hydrogen energy hydrogen separation membrane atmospheric pressure plasma

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Evaluation of excavation damaged zones(EDZs)in Horonobe Underground Research Laboratory(URL)

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第2期16卷 365-378页

作者： koji Hata Sumio Niunoya Kazuhei Aoyagi Nobukatsu Miyara Obayashi Corporation Technology Research InstituteTechnology DivisionKiyoseTokyo204-8558Japan Obayashi Corporation Nuclear Facilities DivisionSinagawaTokyo108-8502Japan Japan Atomic Energy Agency Horonobe Underground Research CenterHoronobeHokkaido098-3224Japan

Excavation of underground caverns,such as mountain tunnels and energy-storage caverns,may cause the damages to the surrounding rock as a result of the stress *** this influenced zone,new cracks and discontinuities are created or propagate in the rock ***,it is effective to measure and evaluate the acoustic emission(AE)events generated by the rocks,which is a small elastic vibration,and permeability *** authors have developed a long-term measurement device that incorporates an optical AE(O-AE)sensor,an optical pore pressure sensor,and an optical temperature sensor in a single multi-optical measurement probe(MOP).Japan Atomic Energy Agency has been conducting R&D activities to enhance the reliability of high-level radioactive waste(HLW)deep geological disposal *** a high-level radioactive disposal project,one of the challenges is the development of methods for long-term monitoring of rock mass ***,in January 2014,the long-term measurements of the hydro-mechanical behavior of the rock mass were launched using the developed MOP in the vicinity of 350 m below the surface at the Horonobe Underground Research *** measurement results show that AEs occur frequently up to 1.5 m from the wall during *** addition,hydraulic conductivity increased by 2e4 orders of *** analysis revealed that the hydraulic behavior of the rock mass affected the pore pressure fluctuations and caused *** on this,a conceptual model is developed to represent the excavation damaged zone(EDZ),which contributes to the safe geological disposal of radioactive waste.

关键词： Excavation damaged zone(EDZ) Optical sensor Long-term monitoring Acoustic emission(AE) Shaft sinking

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Stochastic and Distributed Optimal Energy Management of Active Distribution Networks Within Integrated Office Buildings

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CSEE Journal of Power and Energy Systems 2024年第2期10卷 504-517页

作者： Zening Li Su Su Xiaolong Jin Mingchao Xia Qifang Chen koji Yamashita National Active Distribution Network Technology Research Center Beijing Jiaotong UniversityBeijing 100044China Key Laboratory of Smart Grid of Ministry of Education Tianjin UniversityTianjin 300072China Electrical and Computer Engineering University of California RiversideCA92521USA.

This paper proposes a stochastic and distributed optimal energy management approach for active distribution networks(ADNs)within office *** proposed approach aims at scheduling office buildings fitted with heating ventilation and air conditioning(HVAC)systems,and electric vehicle(EV)charging piles,to participate in the ADN ***,an energy management approach for the ADN with aggregated office buildings is *** the ADN optimization model is formulated considering the detailed building thermal dynamics and the mobile behaviors of ***,to consider un-certainties of photovoltaic(PV)power,scenario-based stochastic programming is integrated into the ADN optimization *** further realize the stochastic energy management of the ADN within office buildings in a distributed manner,the alternating direction method of multipliers(ADMM)is used to solve the ADN optimization *** original ADN optimization problem is divided into the network-side and the building-side sub-problems to effectively protect the privacy of the ADN and the office ***,the ADN optimization model incorporating office buildings is validated in the winter by numerical *** addition,the impacts of comfort temperature range and expected state of charge(SOC)at departure are *** Terms—ADN,EV,HVAC system,Office building,Stochastic and distributed energy management.

关键词： ADN EV HVAC system Office building Stochastic and distributed energy management

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Reduction of epinephrine in the lumbar spinal cord following repetitive blast-induced traumatic brain injury in rats

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Neural Regeneration Research 2024年第7期19卷 1548-1552页

作者： Shigeharu tsuda Mustafa Golam Jiamei Hou Kevin K.W.Wang Floyd J.Thompson Prodip Bose Brain Rehabilitation Research Center Malcom Randall VA Medical CenterNorth Florida/South Georgia Veterans Health SystemGainesvilleFLUSA Department of Anesthesiology College of MedicineUniversity of FloridaGainesvilleFLUSA Department of Emergency Medicine University of FloridaGainesvilleFLUSA Department of Neuroscience University of FloridaGainesvilleFLUSA Department of Neurology University of FloridaGainesvilleFLUSA

Traumatic brain inju ry-induced unfavorable outcomes in human patients have independently been associated with dysregulated levels of monoamines,especially epinephrine,although few preclinical studies have examined the epinephrine level in the central nervous system after traumatic brain *** has been shown to regulate the activities of spinal motoneurons as well as increase the heart rate,blood pressure,and blood flow to the hindlimb ***,the purpose of the present study was to determine the impact of repeated blast-induced traumatic brain injury on the epinephrine levels in seve ral function-s pecific central nervous system regions in *** three repeated blast injuries at 3-day intervals,the hippocampus,motor cortex,locus coeruleus,vestibular nuclei,and lumbar spinal cord were harvested at post-injury day eight and processed for epinephrine assays using a high-sensitive electrochemical detector cou pled with high-performance liquid *** results showed that the epinephrine levels were significantly decreased in the lumbar spinal cord tissues of blast-induced traumatic brain injury animals compared to the levels detected in age-and sex-matched sham *** other function-specific central nervous system regions,although the epinephrine levels were slightly altered following blast-induced tra u matic brain injury,they were not statistically *** results suggest that blast injury-induced significant downregulation of epinephrine in the lumbar spinal cord could negatively impact the motor and cardiovascular *** is the first repo rt to show altered epinephrine levels in the spinal cord following repetitive mild blast-induced traumatic brain injury.

关键词： balance blood flow cardiovascular system central nervous system epinephrine ischemic damage lumbar spinal cord muscle tone repeated blast spasticity traumatic brain injury

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Impact of Microstructural and Surface Modifications on the Ti-45Nb Alloy’s Response to Bio-Environment

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Acta Metallurgica Sinica(English Letters) 2024年第7期37卷 1215-1230页

作者： Ivana Cvijović-Alagić Slađana Laketić MilošMomčilović Jovan Ciganović Jelena Bajat Vesna kojić Vinča Institute of Nuclear Sciences-National Institute of the Republic of Serbia University of BelgradeMike Petrovića Alasa 12-1411000BelgradeSerbia Faculty of Technology and Metallurgy University of BelgradeKarnegijeva 411000BelgradeSerbia Oncology Institute of Vojvodina Faculty of MedicineUniversity of Novi SadPut Doktora Goldmana 4Sremska Kamenica21204Sremska KamenicaSerbia

The Ti-45Nb (mass%) alloy’s corrosive and biocompatible response in simulated physiological conditions was investigated before and after its additional high-pressure torsion (HPT) and laser irradiation processing. The grain size reduction from 2.76 µm to ~ 200 nm and the appearance of laser-induced morphologically altered and highly oxidized surface led to the significant improvement of alloy corrosion resistance and cell–implant interaction. Moreover, an additional increase of the laser pulse energy from 5 to 15 mJ during the alloy irradiation in the air led to an increase in the surface oxygen content from 13.64 to 23.89% accompanied by an increase of excellent cell viability from 127.18 to 134.42%. As a result of the controlled alloy microstructural and surface modifications, the formation of protective bi-modal mixed Ti- and Nb-oxide external scale was enabled. The presence of this surface oxide scale enhanced the alloy’s resistance to corrosion deterioration and simultaneously boosted cell viability and proliferation.

关键词： Ti-45Nb alloy High-pressure torsion Laser surface scanning Corrosion resistance Biocompatible properties

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Real-world efficacy and safety of tofacitinib treatment in Asian patients with ulcerative colitis

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World Journal of Gastroenterology 2024年第13期30卷 1871-1886页

作者： Kentaro kojima Kenji Watanabe Mikio Kawai Soichi Yagi koji Kaku Maiko Ikenouchi Toshiyuki Sato koji Kamikozuru Yoko Yokoyama Tetsuya Takagawa Masahito Shimizu Shinichiro Shinzaki Department of Gastroenterology Hyogo Medical UniversityNishinomiya 663-8501Japan Department of Gastroenterology Gifu University Graduate School of MedicineGifu 501-1194Japan Department of Internal Medicine for Inflammatory Bowel Disease The University of ToyamaToyama 930-0194Japan Center for Clinical Research and Education Hyogo Medical UniversityNishinomiya 663-8501Japan

BACKGROUND Real-world data on tofacitinib(TOF)covering a period of more than 1 year for a sufficient number of Asian patients with ulcerative colitis(UC)are *** To investigate the long-term efficacy and safety of TOF treatment for UC,including clinical *** We performed a retrospective single-center observational analysis of 111 UC patients administered TOF at Hyogo Medical University as a tertiary inflammatory bowel disease *** consecutive UC patients who received TOF between May 2018 and February 2020 were *** were followed up until August *** primary outcome was the clinical response rate at week *** outcomes included clinical remission at week 8,cumulative persistence rate of TOF administration,colectomy-free survival,relapse after tapering of TOF and predictors of clinical response at week 8 and week *** The clinical response and remission rates were 66.3%and 50.5%at week 8,and 47.1%and 43.5%at week 48,*** overall cumulative clinical remission rate was 61.7%at week 48 and history of anti-tumor necrosis factor-alpha(TNF-α)agents use had no influence(P=0.25).The cumulative TOF persistence rate at week 48 was significantly lower in patients without clinical remission than in those with remission at week 8(30.9%vs 88.1%;P<0.001).Baseline partial Mayo Score was significantly lower in responders vs non-responders at week 8(odds ratio:0.61,95%confidence interval:0.45-0.82,P=0.001).Relapse occurred in 45.7%of patients after TOF tapering,and 85.7%of patients responded within 4 wk after *** 6 patients with herpes zoster(HZ)developed the infection after achieving remission by *** TOF was more effective in UC patients with mild activity at baseline and its efficacy was not affected by previous treatment with anti-TNF-α*** relapsed patients responded again after re-increase of TOF and nearly half relapsed after tapering off *** attention is needed for tapering and H

关键词： Ulcerative colitis Tofacitinib Janus kinase inhibitor Real-world Biologics

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Pedestrian trajectory prediction method based on the Social-LSTM model for vehicle collision

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Transportation Safety and Environment 2024年第3期6卷 140-151页

作者： Yong Han Xujie Lin Di Pan Yanting Li Liang Su Robert Thomson koji Mizuno School of Mechanical and Automotive Engineering Xiamen University of TechnologyXiamen 361024China Fujian Province Key Laboratory of Advanced Design and Manufacturing of Buses Xiamen 361024China Engineering Research Institute of Xiamen Kinglong United Automobile Industry Co. Ltd.Xiamen 361000China Chalmers University of Technology Gothenburg 41296Sweden Department of Mechanical Systems Engineering Nagoya UniversityNagoya 464-8603Japan

Techniques for predicting the trajectory of vulnerable road users are important to the development of perception systems for autonomous vehicles to avoid *** most effective trajectory prediction methods,such as Social-LSTM,are often used to predict pedestrian trajectories in normal passage ***,they can produce unsatisfactory prediction results and data redundancy,as well as difficulties in predicting trajectories using pixel-based coordinate systems in collision avoidance *** is also a lack of validations using real vehicle-to-pedestrian *** address these issues,some insightful approaches to improve the trajectory prediction scheme of Social-LSTM were proposed,such methods included transforming pedestrian trajectory coordinates and converting image coordinates to world *** YOLOv5 detection model was introduced to reduce target loss and improve prediction *** DeepSORT algorithm was employed to reduce the number of target transformations in the tracking *** Perspective Transformation(IPT)and Direct Linear Transformation(DLT)theories were combined to transform the coordinates to world coordinates,identifying the collision location where the accident could *** performance of the proposed method was validated by training tests using MS COCO(Microsoft Common Objects in Context)and ETH/UCY *** results showed that the target detection accuracy was more than 90%and the prediction loss tends to decrease with increasing training steps,with the final loss value less than 1%.The reliability and effectiveness of the improved method were demonstrated by benchmarking system performance to two video recordings of real pedestrian accidents with different lighting conditions.

关键词： vehicle-to-pedestrian collisions pedestrian trajectory prediction YOLOvB DeepSORT Social-LSTM

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