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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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Cellular models of stress resistance may pave ways to fight neurodegenerative diseases

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Neural Regeneration Research 2025年第9期20卷 2579-2580页

作者： Thu nguyen Minh Pham Christian Behl Institute of Pathobiochemistry University Medical Center of the Johannes Gutenberg UniversityMainzGermany

Alzheimer's disease(AD),the most common form of neurodegeneration,is characterized by selective neuronal vulnerability and brain regionselective neuron *** entorhinal cortex and hippoc,ampal CA1 projection neurons are at greater risk in AD whereas other regions display resistance to ***,the cerebellum,a phylogenetically very old region,is affected only very late in the disease progression.

关键词： cortex resistance Alzheimer

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Landslide Susceptibility Mapping Using RBFN-Based Ensemble Machine Learning Models

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Computer Modeling in Engineering & Sciences 2025年第1期142卷 467-500页

作者： Landslide Susceptibility Mapping Using RBFN-Based Ensemble Machine Learning Models Duc-Dam nguyen nguyen Viet Tiep Quynh-Anh Thi Bui Hiep Van Le Indra Prakash Romulus Costache Manish Pandey Binh Thai Pham Faculty of Civil Engineering University of Transport TechnologyThanh XuanHa Noi100000Vietnam Faculty of Hydraulic Engineering Hanoi University of Civil EngineeringHa Noi100000Vietnam DDG(R)Geological Survey of India Gandhinagar382010India Research Institute of the University of Bucharest Bucharest050663Romania National Institute of Hydrology and Water Management Bucharest013686Romania Department of Civil Engineering Transilvania University of BrasovBrasov500152Romania Danube Delta National Institute for Research and Development Tulcea820112Romania Marwadi University Research Center(MURC) Marwadi UniversityRajkotGujaratBharat360003India Department of Civil Engineering Faculty of Engineering&TechnologyMarwadi UniversityRajkotGujaratBharat360003India

This study was aimed to prepare landslide susceptibility maps for the Pithoragarh district in Uttarakhand,India,using advanced ensemble models that combined Radial Basis Function Networks(RBFN)with three ensemble learning techniques:DAGGING(DG),MULTIBOOST(MB),and ADABOOST(AB).This combination resulted in three distinct ensemble models:DG-RBFN,MB-RBFN,and ***,a traditional weighted method,Information Value(IV),and a benchmark machine learning(ML)model,Multilayer Perceptron Neural Network(MLP),were employed for comparison and *** models were developed using ten landslide conditioning factors,which included slope,aspect,elevation,curvature,land cover,geomorphology,overburden depth,lithology,distance to rivers and distance to *** factors were instrumental in predicting the output variable,which was the probability of landslide *** analysis of the models’performance indicated that the DG-RBFN model,with an Area Under ROC Curve(AUC)of 0.931,outperformed the other *** AB-RBFN model achieved an AUC of 0.929,the MB-RBFN model had an AUC of 0.913,and the MLP model recorded an AUC of *** results suggest that the advanced ensemble ML model DG-RBFN was more accurate than traditional statistical model,single MLP model,and other ensemble models in preparing trustworthy landslide susceptibility maps,thereby enhancing land use planning and decision-making.

关键词： Landslide susceptibility map spatial analysis ensemble modelling information values(IV)

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Schistosomal appendicitis:A serious and often misdiagnosed condition

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World Journal of Clinical Cases 2025年第10期13卷 62-64页

作者： Phi duong nguyen Thanh Kien Lam Orthopaedic-Burn-Plastic Surgery City Children’s HospitalHo Chi Minh City 71815Viet Nam The Faculty of Medical Technology Van Lang UniversityHo Chi Minh City 700000Viet Nam

Schistosomal appendicitis(SA)is a rare but serious complication of schistosomiasis,a parasitic disease affecting over 250 million people worldwide.A recent retrospective study by Wang et al provides important insights into the clinicopathological characteristics of *** study compared 136 cases of SA to 5418 cases of non-SA over a ten-year *** findings include a higher average age of SA patients(61.73 years vs 35.8 years for non-SA),a higher proportion of acute on chronic appendicitis(33.1%vs 16%),and a significantly higher incidence of colorectal cancer(11.7%vs 2.2%).Despite these differences,SA remains a diagnostic challenge due to its nonspecific clinical presentation and lack of specific laboratory *** study also highlights the persistent prevalence of SA,accounting for 1.6%-3.4%of all appendicitis cases each year from 2013 to *** findings underscore the need for enhanced awareness,early detection,and prompt treatment of SA in endemic *** the association with colorectal cancer,patients with SA require thorough screening and *** research into the pathogenesis and diagnostic markers of SA is *** the global battle against schistosomiasis continues,targeted efforts to diagnose and manage SA can significantly improve patient outcomes.

关键词： Schistosomal appendicitis Schistosomiasis Colorectal cancer Misdiagnosis Clinicopathological characteristics

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摘要先天性心脏病、瓣膜病、血管病介入治疗

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中国循环杂志 1999年第S1期 103-103页

作者： Vietnam Heart Institute , Hanoi , Vietnam . Pham Gia Khai, Pham Manh Hung , Tran Quang Tuan , Tran Van duong , nguyen Lan Hieu , nguyen Quang Thai, Do Doan Loi , nguyen Lan Viet. The University of Chicago Hospital and Clinics , USA Ted Feldman .(

Objective : We here by report the im mediate results of our first 50 attempts of Percutaneous Mitral Valvuloplasty (PMV) using Inoue balloon in Vietnam- The mean age was (35 ±15) years- The gender :44 females and 6 males- 40 were in sinus rhythm and 10 presented with atrialfibrillation- The mean total echo score was 6-7 ±3-5 and the majority was in functional class ( NYHA) Ⅲ/ Ⅳ(85 % )- Results :The procedure wastechnically successfulin 47 patients (94 % )- PMVresulted in significantimprovementin hemodynamic values :the mean left atrial pressure fellfrom (25 ±9) m m Hg to (12 ±5) m m Hg ( p < 0-001) ,the mean transmitral gradientfrom (20 ±8) m m Hg to (4 ±3) m m Hg ( p < 0-001) ,and the mean pulmonary pressure fellfrom (45 ±15) m m Hgto (30 ±10) m m Hg ( p < 0-001)- The mitral valve area ( MVA) on 2D echo cardiogram increased significantly from (0-7 ±0-4) cm 2to (1-5 ±0-5) cm 2( p < 0-001) , and similar MVA was obtained on echo Doppler (0-75 ±0-3) cm 2to (1-55 ±0-4) cm2- There was one case with failure to crossthe mitral valve orifice with Inoue balloon- There were two tamponades- The first,in a patientto whom PMV was stopped- The patient underwentsuccessfulclosed heart comissurotomy right afterthe pericardial tamponade subsided and his general status stabilized- The second case also had pericardial effusion drained and reperfused ,and PMV was performed successfully in the catheterization laboratory when the tamponade had subsided and cardiovascular status normalized- We met one case with increasing MR post PMV(grade Ⅲ)- Transient cerebral event occurred in one patient who fully recovered 2 days later- Conclusion : The acute results ofthis series attest to the effectiveness and usefulness of PMV with Inoue balloon in Vietnam-

关键词：血管病血管疾病疾病摘要瓣膜病先天性心脏病心脏先天畸形介入治疗

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A Truck Scheduling Problem for Multi-Crossdocking System with Metaheuristics

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Computers, Materials & Continua 2022年第9期72卷 5165-5178页

作者： Phan nguyen Ky Phuc nguyen Van Thanh duong Bao Tram International University-Vietnam National University Vietnam National UniversityHoChiMinh City70000Vietnam Faculty of Commerce Van Lang UniversityHo Chi Minh City70000Vietnam

The cross-docking is a very important subject in logistics and supply chain *** to the definition,cross-docking is a process dealing with transhipping inventory,in which goods and products are unloaded from an inbound truck and process through a flow-center to be directly loaded onto an outbound ***-docking is favored due to its advantages in reducing the material handing cost,the needs to store the product in warehouse,as well decreasing the labor cost by eliminating packaging,storing,pick-location and order *** cross-docking,products can be consolidated and transported as a full load,reducing overall distribution *** this paper,we focus on a truck scheduling at the multidoor,multi-crossdocking network with inventory constraints and process capability *** this model,a truck can visit severals docks for loading or unloading many types *** situation is very common in *** study also developed an exact mathematical model using mixedinteger linear programming(MILP)with the objective of minimizing the makespan to obtaint the benchmark in small scale *** scale problems are solved through Simulated Annealing(SA)algorithm and Tabu Search(TS)*** of these algorithms will be compared to benchmarks obtained from solver as well as to each other.

关键词： Truck scheduling multi-door multi-crossdocking network simulated annealing tabu search

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Push forward LC-MS-based therapeutic drug monitoring and pharmacometabolomics for anti-tuberculosis precision dosing and comprehensive clinical management

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Journal of Pharmaceutical Analysis 2024年第1期14卷 16-38页

作者： nguyen Quang Thu nguyen Tran Nam Tien nguyen Thi Hai Yen Thuc-Huy duong nguyen Phuoc Long Huy Truong nguyen Department of Pharmacology and PharmacoGenomics Research Center Inje University College of MedicineBusan47392Republic of Korea Department of Chemistry University of EducationHo Chi Minh City700000Viet Nam Faculty of Pharmacy Ton Duc Thang UniversityHo Chi Minh City700000Viet Nam

The spread of tuberculosis(TB),especially multidrug-resistant TB and extensively drug-resistant TB,has strongly motivated the research and development of new anti-TB *** strategies to facilitate drug combinations,including pharmacokinetics-guided dose optimization and toxicology studies of first-and second-line anti-TB drugs have also been introduced and *** chromatography-mass spectrometry(LC-MS)has arguably become the gold standard in the analysis of both endo-and exo-genous *** technique has been applied successfully not only for therapeutic drug monitoring(TDM)but also for pharmacometabolomics *** improves the effectiveness of treatment,reduces adverse drug reactions,and the likelihood of drug resistance development in TB patients by determining dosage regimens that produce concentrations within the therapeutic target *** on TDM,the dose would be optimized individually to achieve favorable *** is essential in generating and validating hypotheses regarding the metabolism of anti-TB drugs,aiding in the discovery of potential biomarkers for TB diagnostics,treatment monitoring,and outcome *** article highlighted the current progresses in TDM of anti-TB drugs based on LC-MS bioassay in the last two ***,we discussed the advantages and disadvantages of this technique in practical *** pressing need for non-invasive sampling approaches and stability studies of anti-TB drugs was ***,we provided perspectives on the prospects of combining LC-MS-based TDM and pharmacometabolomics with other advanced strategies(pharmacometrics,drug and vaccine developments,machine learning/artificial intelligence,among others)to encapsulate in an all-inclusive approach to improve treatment outcomes of TB patients.

关键词： Tuberculosis Therapeutic drug monitoring LC-MS MIPD Pharmacometabolomics Precision medicine

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Prediction of Shear Bond Strength of Asphalt Concrete Pavement Using Machine Learning Models and Grid Search Optimization Technique

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Computer Modeling in Engineering & Sciences 2025年第1期142卷 691-712页

作者： Quynh-Anh Thi Bui Dam Duc nguyen Hiep Van Le Indra Prakash Binh Thai Pham Civil Engineering Department University of Transport Technology54 Trieu KhucThanh XuanHanoi100000Vietnam DDG(R)Geological Survey of India Gandhinagar382010India

Determination of Shear Bond strength(SBS)at interlayer of double-layer asphalt concrete is crucial in flexible pavement *** study used three Machine Learning(ML)models,including K-Nearest Neighbors(KNN),Extra Trees(ET),and Light Gradient Boosting Machine(LGBM),to predict SBS based on easily determinable input ***,the Grid Search technique was employed for hyper-parameter tuning of the ML models,and cross-validation and learning curve analysis were used for training the *** models were built on a database of 240 experimental results and three input variables:temperature,normal pressure,and tack coat *** validation was performed using three statistical criteria:the coefficient of determination(R2),the Root Mean Square Error(RMSE),and the mean absolute error(MAE).Additionally,SHAP analysis was also used to validate the importance of the input variables in the prediction of the *** show that these models accurately predict SBS,with LGBM providing outstanding ***(Shapley Additive explanation)analysis for LGBM indicates that temperature is the most influential factor on ***,the proposed ML models can quickly and accurately predict SBS between two layers of asphalt concrete,serving practical applications in flexible pavement structure design.

关键词： Shear bond asphalt pavement grid search optimization machine learning

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Rotational Forms of Large Eddy Simulation Turbulence Models:Modeling and Mathematical Theory

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Chinese Annals of Mathematics,Series B 2021年第1期42卷 17-40页

作者： Luigi C.BERSELLI Roger LEWANDOWSKI Dinh duong nguyen Universita di Pisa Dipartimento di MatematicaVia Buonarroti 1/c1-56127 Pisa Italy IRMAR UMR CNRS 6625University of Rennes 1 and FLUMINANCE TeamINRIA RennesFrance

In this paper the authors present a derivation of a back-scatter rotational Large Eddy Simulation model,which is the extension of the Baldwin&Lomax model to nonequilibrium *** model is particularly designed to mathematically describe a fluid filling a domain with solid walls and consequently the differential operators appearing in the smoothing terms are degenerate at the *** the derivation of the model,the authors prove some of the mathematical properties coming from the weighted energy estimates,which allow to prove existence and uniqueness of a class of regular weak solutions.

关键词： Fluid mechanics Turbulence models Rotational Large Eddy Simulation models Navier-Stokes equations

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Xanthine oxidase inhibitors from Archidendron clypearia(Jack.) I.C. Nielsen: Results from systematic screening of Vietnamese medicinal plants

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Asian Pacific Journal of Tropical Medicine 2017年第6期10卷 619-626页

作者： nguyen Thuy duong Pham Duc Vinh Phuong Thien Thuong nguyen Thi Hoai Le nguyen Thanh Tran The Bach nguyen Hai Nam nguyen Hoang Anh Department of Pharmacology Hanoi University of Pharmacy Department of Pharmaceutical Analysis and Standardization National Institute of Medicinal Materials Department of Pharmacognosy Hue University of Medicine and Pharmacy Institute of Marine Biochemistry Vietnam Academy of Science and Technology Institute of Ecology and Biological Resources Vietnam Academy of Science and Technology Department of Medicinal Chemistry Hanoi University of Pharmacy

Objective: To screen Vietnamese medicinal plants for xanthine oxidase(XO) inhibitory activity and to isolate XO inhibitor(s) from the most active plant. Methods: The plants materials were extracted by methanol. The active plant materials were fractionated using different organic solvents, including n-hexane, ethyl acetate, and n-butanol. Bioassay-guided fractionation and column chromatography were used to isolate compounds. The compounds structures were elucidated by analysis of spectroscopic data, including IR, MS, and NMR. Results: Three hundreds and eleven methanol extracts(CME) belonging to 301 Vietnamese herbs were screened for XO inhibitory activity. Among these plants, 57 extracts displayed XO inhibitory activity at 100 μg/m L with inhibition rates of over 50%. The extracts of Archidendron clypearia, Smilax poilanei, Linociera ramiflora and Passiflora foetida exhibited the greatest potency with IC_(50) values below 30 μg/m L. Chemical study performed on the extract of Archidendron clypearia resulted in the isolation of six compounds, including 1-octacosanol, docosenoic acid, daucosterol, methyl gallate, quercitrin and(-)-7-O-galloyltricetiflavan. The compound(-)-7-O-galloyltricetiflavan showed the most potent XO inhibitory activity with an IC_(50) value of 25.5 μmol/L. Conclusions: From this investigation, four Vietnamese medicinal plants were identified to have XO inhibitory effects with IC_(50) values of the methanol extracts below 30 μg/m L. Compound(-)-7-O-galloyltricetiflavan was identified as an XO inhibitor from Archidendron clypearia with IC_(50) value of 25.5 μmol/L.

关键词： Xanthine oxidase Inhibitor Medicinal plants Vietnam

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