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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 Taka.hi 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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Photocatalytic degradation of antibiotic sulfamethizole by visible light activated perovskite LaZnO_(3)

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Journal of Environmental Sciences 2024年第10期144卷 212-224页

作者： Bui The huy XCuong Nguyen Vu Khac hoang Bui Nguyen Ngoc Tri Iqra Rabani Nhu hoa Thi tran Quang viet Ly hai Bang Truong Major of Biomedical Engineering Division of Smart HealthcareCollege of Information Technology and ConvergencePukyong National UniversityBusan 48513Korea Center for Advanced Chemistry Institute of Research and DevelopmentDuy Tan UniversityDa Nang 550000Viet Nam Faculty of Environmental and Chemical Engineering Duy Tan UniversityDa Nang 550000Viet Nam Department of Environment and Energy Sejong UniversitySeoul 05006Korea Lab of Computational Chemistry and Modelling Department of ChemistryFaculty of Natural SciencesQuy Nhon UniversityQuy NhonViet Nam Department of Nanotechnology and Advanced Materials Engineering Sejong UniversitySeoul 05006Korea Faculty of Materials Science and Technology University of ScienceHo Chi Minh City 700000Viet Nam vietnam National University Ho Chi Minh City 700000Viet Nam Department of Environmental Engineering Seoul National University of Science and TechnologySeoul 01811Korea Optical Materials Research Group Science and Technology Advanced InstituteVan Lang UniversityHo Chi Minh CityViet Nam Faculty of Applied Technology School of TechnologyVan Lang UniversityHo Chi Minh CityViet Nam

In thiswork,the perovskite LaZnO_(3) was synthesized via sol-gel method and applied for photocatalytic treatment of sulfamethizole(SMZ)antibiotics under visible light *** was almost completely degraded(99.2%±0.3%)within 4 hr by photocatalyst LaZnO_(3) at the optimal dosage of 1.1 g/L,with amineralization proportion of 58.7%±0.4%.The efficient performance of LaZnO_(3) can be attributed to itswide-range light absorption and the appropriate energy band edge levels,which facilitate the formation of active agents such as·O_(2)^(−),h^(+),and·*** integration of RP-hPLC/Q-TOF-MS and DFT-based computational techniques revealed three degradation pa.hways of SMZ,which were initiated by the deamination reaction at the aniline ring,the breakdown of the sulfonamidemoieties,and a process known as Smile-type rearrangement and SO2 *** toxicity of SMZ and the intermediateswere analyzed by quantitative structure activity relationship(QSAR),indicating the effectiveness of LaZnO_(3)-based photocatalysis in preventing secondary pollution of the intermediates to the ecosystem during the degradation *** visible-light-activated photocatalyst LaZnO_(3) exhibited efficient performance in the occurrence of inorganic anions and maintained high durability across multiple recycling tests,making it a promising candidate for practical antibiotic treatment.

关键词： Perovskite Antibiotics Photocatalysis Density functional theory Toxicity

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A NOTE ON SINGULAR INTEGRALS WITh DOMINATING MIXED SMOOThNESS IN TRIEBEL-LIZORKIN SPACES

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Acta Ma.hematica Scientia 2014年第4期34卷 1331-1344页

作者： hung viet LE Faculty of Science and Technology Hoa Sen UniversityQuang Trung Software ParkSection 10Ward Tan Chanh HiepDistrict 12Ho Chi Minh CityViet Nam

Let h, be a measurable function defined on R^＋ ×R^＋. Let Ω ∈ L（log L^＋）^υq （S^n1-1 × S^n2-1）（1≤ υq ≤ 2） be homogeneous of degree zero and satisfy certain cancellation conditions. We show that the singular integral Tf（x1,x2）=p.v.∫∫R^n1＋n2 Ω（y′1,y′2）h（｜y1｜,｜y2｜）/｜y1｜^n1｜y2｜^n2 f（x1-y1,x2-y2）dy1dy2maps from Sp,q^α1,α2F（R^n1×R^n2）boundedly to itself for 1 〈 p, q 〈 ∞, α1, α2 ∈R.

关键词： singular integrals Marcinkiewicz integrals mixed smoothness Triebel-Lizorkin spaces

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From Imperfection to Perfection: Advanced 3D Facial Reconstruction Using MICA Models and Self-Supervision Learning

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Computer Modeling in Engineering & Sciences 2025年第2期142卷 1459-1479页

作者： Thinh D.Le Duong Q.Nguyen Phuong D.Nguyen h.Nguyen-Xuan CIRTECh Institute HUTECH UniversityHo Chi Minh City72308Viet Nam

Research on reconstructing imperfect faces is a challenging *** this study,we explore a data-driven approa.h using a pre-trained MICA(MetrIC fAce)model combined with 3D printing to address this *** propose a training strategy that utilizes the pre-trained MICA model and self-supervised learning techniques to improve accuracy and reduce the time needed for 3D facial structure *** results demonstrate high accuracy,evaluated by the geometric loss function and various statistical *** showcase the effectiveness of the approa.h,we used 3D printing to create a model that covers facial *** findings indicate that our method produces a model that fits well and a.hieves comprehensive 3D facial *** technique has the potential to aid doctors in treating patients with facial injuries.

关键词： 3D face reconstruction self-supervised learning face defect 3D printed prototypes

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Sorption of biodegradation end products of nonylphenol polyethoxylates onto activated sludge

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Journal of Environmental Sciences 2004年第4期16卷 564-569页

作者： Nguyen viet hung Masafumi Tateda Michihiko Ike Masanori Fujita Shinji Tsunoi Minoru Tanaka Department of Environmental Engineering Graduate School of EngineeringOsaka University 2-1 Yamada-oka Suita Osaka 565-0871 Japan Department of Environmental Systems Technology College of Technology Toyama Prefectural University 5180 Kurokawa Kosugi Imizu Toyama 939-0398 Japan Research Center for Environmental Preservation Osaka University 2-4 Yamada-oka Suita Osaka 565-0871 Japan

Nonylphenol(NP), nonylphenoxy acetic acid(NP1EC), nonylphenol monoethoxy acetic acid(NP2EC), nonylphenol monoethoxylate(NP1EO) and nonylphenol diethoxylate(NP2EO) are biodegradation end products(BEPs) of nonionic surfactant nonylphenolpolyethoxylates (NPnEO). In this research, sorption of these compounds onto model activated sludge was characterized. Sorption equilibrium experiments showed that NP, NP1EO and NP2EO rea.hed equilibrium in about 12 h, while equilibrium of NP1EC and NP2EC were rea.hed earlier, in about 4 h. In sorption isotherm experiments, obtained equilibrium data at 28℃ fitted well to Freundlich sorption model for all investigated compounds. For NP1EC, in addition to Freundlich, equilibrium data also fitted well to Langmuir model. Linear sorption model was also tried, and equilibrium data of all NP, NP1EO, NP2EO and NP2EC except NP1EC fitted well to this model. Calculated Freundlich coefficient(K F) and linear sorption coefficient(K D) showed that sorption capacity of the investigated compounds were in order NP>NP2EO>NP1EO>NP1EC≈NP2EC. For NP, NP1EO and NP2EO, high values of calculated K F and K D indicated an easy uptake of these compounds from aqueous phase onto activated sludge. Whereas, NP1EC and NP2EC with low values of K F and K D absorbed weakly to activated sludge and tended to preferably remain in aqueous phase.

关键词： activated sludge biodegradation end products endocrine disruptor nonylphenol polyethoxylates sorption

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New Results on h_(∞) Control for Nonlinear Conformable Fractional Order Systems

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Journal of Systems Science & Complexity 2021年第1期34卷 140-156页

作者： MAI viet Thuan NGUYEN Thi huyen Thu NGUYEN huu Sau NGUYEN Thi Tha.h huyen Department for Management of Science and Technology Development Ton Duc Thang UniversityHo Chi Minh CityVietnam Faculty of Ma.hematics and Statistics Ton Duc Thang UniversityHo Chi Minh CityVietnam Faculty of General Science Hanoi University of Natural Resources and EnvironmentHanoiVietnam Faculty of Fundamental Science Hanoi University of IndustryHa NoiVietnam Department of Ma.hematics and Informatics Thainguyen University of SciencesThainguyenVietnam

This paper deals with h_(∞) control problem for nonlinear conformable fractional order systems. The authors first derive new sufficient condition for exponential stability of nonlinear conformable fractional order systems based on Lyapunov-like function method for conformable fractional order systems and linear matrix inequalities(LMIs) approa.h. Then, by introducing a new concepts of h_(∞) control problem for nonlinear conformable fractional order systems, the authors study h_(∞) performance analysis and h_(∞) state feedback controller design problems for the considered systems. In terms of LMIs, a sufficient condition is proposed to ensure the nonlinear conformable fractional order systems are not only exponentially stable, but also satisfy h_(∞) performance γ. An explicit expression for state feedback controllers is also designed to make the closed-loop system is exponentially stable with h_∞performance γ. Finally, numerical examples are given to illustrate the validity and effectiveness of the proposed results.

关键词： Conformable fractional-order h_(∞)control problems h_(∞)performance analysis linear matrix inequalities nonlinear systems

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transparent conducting materials discovery using high-throughput computing

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npj Computational Materials 2019年第1期5卷 606-618页

作者： Guillaume Brunin Francesco Ricci viet-a.h ha Gian-Marco Rignanese Geoffroy hautier UCLouvain Institut de la Matière Condensée et des Nanosciences(IMCN)Chemin desÉtoiles 8Louvain-la-Neuve 1348Belgium

transparent conducting materials(TCMs)are required in many applications from solar cells to transparent *** high performance materials combining the antagonistic properties of transparency and conductivity has been challenging especially for p-type ***,high-throughput ab initio computational screening has emerged as a formidable tool for accelerating materials *** this review,we discuss how this approa.h has been applied for identifying *** provide a brief overview of the different materials properties of importance for TCMs(e.g.,dopability,effective mass,and transparency)and present the ab initio techniques available to assess *** focus on the accuracy of the methodologies as well as their suitability for high-throughput ***,we review the different high-throughput computational studies searching for new TCMs and discuss their differences in terms of methodologies and main findings.

关键词： transparency conducting suitability

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Molecular engineering of antibodies for site-specific conjugation to lipid polydopamine hybrid nanoparticles

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Acta Pharmaceutica Sinica B 2020年第11期10卷 2212-2226页

作者： hobin Yang Quoc-viet Le Gayong Shim Yu-Kyoung Oh Young Kee Shin Laboratory of Molecular Pa.hology and Cancer Genomics College of Pharmacy and Research Institute of Pharmaceutical SciencesSeoul National UniversitySeoul 08826Republic of Korea College of Pharmacy and Research Institute of Pharmaceutical Sciences Seoul National UniversitySeoul 08826Republic of Korea Bio-MAX Seoul National UniversitySeoul 08826Republic of Korea

Conjugation of antibodies to nanoparticles allows specific cancer targeting,but conventional conjugation methods generate heterogeneous conjugations that cannot guarantee the optimal orientation and functionality of the conjugated ***,a molecular engineering technique was used for sitespecific conjugation of antibodies to *** designed an anti-claudin 3(CLDN3)antibody containing a single cysteine residue,h4 G3 cys,then linked it to the maleimide group of lipid polydopamine hybrid nanoparticles(LPNs).Because of their negatively charged lipid coating,LPNs showed high colloidal stability and provided a functional surface for site-specific conjugation of h4 G3 *** activity of h4 G3 cys was tested by measuring the binding of h4 G3 cys-conjugated LPNs(C-LPNs)to CLDN3-positive tumor cells and assessing its subsequent photothermal effects.C-LPNsspecifically recognized CLDN3-overexpressing T47 D breast cancer cells but not CLDN3-negative hs578 T breast cancer *** binding of C-LPNs to CLDN3-overexpressing T47 D cells resulted in significantly higher temperature generation upon NIR irradiation and potent anticancer photothermal *** with this,intravenous injection of C-LPNsin a T47 D xenograft mouse model followed by NIR irradiation caused remarkable tumor ablation compared with other treatments through high temperature *** results establish an accurate antibody-linking method and demonstrate the possibility of developing therapeutics using antibody-guided nanoparticles.

关键词： Molecular engineering Site-specific conjugation Lipid polydopamine hybrid nanoparticles Claudin 3 Photothermal therapy

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A concise review on surface and structural modification of porous zeolite scaffold for enhanced hydrogen storage

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Chinese Journal of Chemical Engineering 2024年第6期70卷 33-53页

作者： B.A.Abdulkadir R.S.R.Mohd Zaki A.T.Abd Wahab S.N.Miskan a.h-Tam Nguyen Dai-viet N.Vo h.D.Setiabudi Centre for Research in Advanced Fluid&Processes Universiti Malaysia Pahang Al-Sultan AbdullahLebuh Persiaran Tun Khalil YaakobGambangPahang 26300Malaysia Faculty of Chemical&Process Engineering Technology Universiti Malaysia Pahang Al-Sultan AbdullahLebuh Persiaran Tun Khalil YaakobGambangPahang 26300Malaysia Center of Excellence for Green Energy and Environmental Nanomaterials(CE@GrEEN) Nguyen Tat Thanh University300A Nguyen Tat ThanhDistrict 4Ho Chi Minh City 755414Viet Nam

Investigating zeolites as hydrogen storage scaffolds is imperative due to their porous nature and favorable physicochemical ***,the storage capacity of the unmodified zeolites has been ra.her unsatisfactory(0.224%-1.082%(mass))compared to its modified ***,the contemporary focus on enhancing hydrogen storage capacities has led to significant attention towards the utilization of modified zeolites,with studies exploring surface modifications through physical and chemical treatments,as well as the integration of various active *** enhanced hydrogen storage properties of zeolites are attributed to the presence of aluminosilicates from alkaline and alkaline-earth metals,resulting in increased storage capacity through interactions with the charge density of these ***,there is a great demand to critically review their role such as well-defined topology,pore structure,good thermal stability,and tunable hydrophilicity in enhanced hydrogen *** article aimed to critically review the recent research findings based on modified zeolite performance for enhanced hydrogen *** of the factors affecting the hydrogen storage capacities of zeolites that can affect the rate of reaction and the stability of the adsorbent,like pressure,structure,and morphology were studied,and ***,future perspectives,recommendations,and directions for modified zeolites were discussed.

关键词： Zeolites hydrogen storage Surface modification Adsorption Active metal

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Identifying the impediments and enablers of ecohealth for a case study on health and environmental sanitation in hà Nam, vietnam

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Infectious Diseases of Poverty 2014年第1期3卷 325-337页

作者： Vi Nguyen hung Nguyen-viet Phuc Pham-Duc Craig Stephen Scott A McEwen Department of Population Medicine Ontario Veterinary CollegeUniversity of Guelph2509 Stewart Building(#45)Guelph N1G 2W1ONCanada Public health Risk Sciences Division Laboratory for Foodborne ZoonosesPublic Health Agency of Canada160 Research LaneUnit 206GuelphON N1G 5B2Canada Center for Public health and Ecosystem Research Hanoi School of Public Health(HSPH)138 Giang Vo StreetHanoiVietnam Swiss Tropical and Public health Institute(Swiss TPh) and International Livestock Research Institute(ILRI)Socinstrasse 57CH-4002 BaselSwitzerland and HanoiVietnam Swiss Federal Institute of Aquatic Science and Technology(ESWAG) Sandec–Department of Water and Sanitation in Developing CountriesP.O.BoxCH-8600DübendorfSwitzerland Department of Ecosystem and Public health Faculty of Veterinary MedicineUniversity of CalgaryTRW 2D263280 Hospital DriveNWCalgaryAlberta T2N 4Z6Canada Centre for Coastal health 900 Fifth StreetNanaimoBritish Columbia V9R 5S5Canada

Background:To date,research has shown an increasing use of the term“ecohealth”in literature,but few researchers have explicitly described how it has been *** investigated a project on health and environmental sanitation(the conceptual framework of which included the pillars of ecohealth)to identify the impediments and enablers of ecohealth and investigate how it can move from concept to ***:A case study approa.h was *** interview questions were centred on the nature of interactions and the sharing of information between ***:The analysis identified nine impediments and 15 enablers of *** themes relating to impediments,in particular-integration is not clear,don’t understand,and limited participation-related more directly to the challenges in applying the ecohealth pillars of transdisciplinarity and *** themes relating to enablers-awareness and understanding,capacity development,and interactions-facilitated usage of the research *** extracting information on the environmental,social,economic,and health aspects of environmental sanitation,we found that the issue spanned multiple scales and ***:The challenge of how to integrate these aspects should be considered at the design stage and throughout the research *** recommend that ecohealth research teams include a self-investigation of their processes in order to facilitate a comparison of moving from concept to practice,which may offer insights into how to evaluate the process.

关键词： Ecohealth Evaluation health Sanitation Case study vietnam

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