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A multi-stream network for retrosynthesis prediction

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Frontiers of Computer Science 2024年第2期18卷 231-233页

作者： Qiang ZHANG juan LIU Wen ZHANG Feng YANG Zhihui YANG Xiaolei ZHANG Institute of Artificial Intelligence School of Computer ScienceWuhan UniversityWuhan 430072China College of Informatics Huazhong Agricultural UniversityWuhan 430072China

1 Introduction Retrosynthesis aims to predict a set of reactants for producing given molecules[1],which plays a significant part in the biochemistry field,such as molecular pathway design and drug *** existing methods perform better in solving this problem,most of these methods[2,3]only describe the molecules from one kind of perspective,such as they use Simplified Molecular Input Line Entry System(SMILES)strings[4]to represent the atomic components and the relationship between atoms of molecules or leverage Extended Connectivity Fingerprints(ECFPs)represent the information of the molecular sub-structure composition via binary vectors[5].

关键词： synthesis reactant hough

Fabrication of amorphous FeCoNiCuMnP x high-entropy phosphide/carbon composites with a heterostructured fusiform morphology for efficient oxygen evolution reaction

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journal of Materials Science & Technology 2024年第1期168卷 62-70页

作者： Yifan Zhou Longqing Gao Haoyuan Chen Hao Wang juan Zhang Xiumin Li Fangfang Duo Guoqing Guan School of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001China Graduate School of Sustainable Community Studies Hirosaki University1-BunkyochoHirosaki 036-8560Japan Graduate School of Science and Technology Hirosaki University3-BunkyochoHirosaki 036-8561Japan Xinxiang University School of Chemistry&Materials EngineeringXinxiang 453003China Energy Conversion Engineering Laboratory Institute of Regional InnovationHirosaki University3-BunkyochoHirosaki 036-8561Japan

Amorphous high-entropy materials with abundant defects,coordinatively unsaturated sites,and loosely bonded atoms could exhibit excellent electrocatalytic ***,how to fabricate such ma-terials with nanostructure as well as amorphous structure is still full of *** this work,high-entropy metal organic framework(HE-MOF)is employed as the self-sacrificial template to fabricate FeCoNiCuMnP x high-entropy phosphide/carbon(HEP/C)*** obtained composite shows a het-erostructured fusiform morphology,in which the HEP is encapsulated by a carbon layer,revealing high electron conductivity as well as rich catalytic active sites for oxygen evolution reaction(OER).Beside,it is found that there is a short-range ordered crystal structure in the amorphous phase,which is bene-ficial for revealing high OER catalytic activity as well as good *** a result,the optimum HEP/C composite shows an overpotential 239 mV@10 mA cm^(−2)with a small Tafel slope of 72.5 mV dec^(−1) for catalyzing OER in alkaline solution.

关键词： Water electrolysis Oxygen evolution reaction High-entropy MOFs High-entropy phosphides Amorphous structure

Core-shell design of UiO66-Fe_(3)O_(4) configured with EDTA-assisted washing for rapid adsorption and simple recovery of heavy metal pollutants from soil

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journal of Environmental Sciences 2024年第5期139卷 556-568页

作者： Xi Wang Asif Hussain Qingqing Li Mingyu Ma juan Wu Mingqiang Deng jie Yang Dengxin Li Department of Environmental Science and Engineering Donghua UniversityShanghai 201620China Department of Environmental Science Federal Urdu University of ArtsScience and Technology75300 KarachiPakistan Shanghai Academy of Environmental Sciences Shanghai 200233China

The coupling of washing with adsorption process can be adopted for the treatment of soils contaminated with heavy metals ***,the complex environment of soil and the competitive behavior of leaching chemicals considerably restrain adsorption capacity of adsorbent material during washing process,which demands a higher resistance of the adsorbents to *** this study,we synthesized strongly magnetic,high specific surface area(573.49 m^(2)/g)UiO66 composites(i.e.,UiO66-Fe_(3)O_(4))using hydrothermal *** UiO66-Fe_(3)O_(4) was applied as an adsorbent during the ethylene diamine tetraacetic acid(EDTA)-assisted washing process of contaminated *** incorporation of UiO66-Fe_(3)O_(4)results in rapid heavy metal removal and recovery from the soil under low concentrations of washing agent(0.001 mol/L)with reduced residual heavy metal mobility of soil after ***,UiO66-Fe_(3)O_(4)can quickly recollect by an external magnet,which offers a simple and inexpensive recovery method for heavy metals from contaminated ***,UiO66-Fe_(3)O_(4)configuration with EDTA-assisted washing process showed opportunities for heavy metals contaminated sites.

关键词： UiO66 composites Metal-EDTA complexes EDTA-assisted washing Heavy metals recovery Soil

Muscle strength deficits are associated with low bone mineral density in young pediatric cancer survivors:The iBoneFIT project

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journal of Sport and Health Science 2024年第3期13卷 419-427页

作者： Andres Marmol-Perez jose j.Gil-Cosano Esther Ubago-Guisado Francisco j.Llorente-Cantarero juan Francisco Pascual-Gázquez Kirsten K.Ness Vicente Martinez-Vizcaino jonatan R.Ruiz Luis Gracia-Marco Department of Physical Education and Sports Faculty of Sport SciencesSport and Health University Research Institute(iMUDS)University of GranadaGranada 18011Spain Department of Epidemiology and Cancer Control St.Jude Children's Research HospitalMemphisTN 38105USA Department of Communication and Education Loyola University AndalusiaSeville 41704Spain Biosanitary Research Institute ibs.GranadaGranada 18012Spain Maimonides Biomedical Research Institute of Cordoba(IMIBIC) Cordoba 14004Spain CIBEROBN Biomedical Research Networking Center for Physiopathology of Obesity and NutritionCarlos III Health InstituteMadrid 28029Spain Department of Specific Didactics Faculty of EducationUniversity of CordobaCordoba 14071Spain Pediatric and adolescent hematology and oncology service Pediatrics and Pediatric Surgery Clinical Management UnitVirgen de las Nieves University HospitalGranada 18014Spain Health and Social Research Center Universidad de Castilla-La ManchaCuenca 13001Spain

Background Pediatric cancer survivors are at increased risk of muscle weakness and low areal bone mineral density(aBMD).However,the prevalence of muscle strength deficits is not well documented,and the associations of muscle strength with aBMD are unknown in this ***,this study aimed to investigate the prevalence of upper-and lower-body muscle strength deficits and to examine the associations of upper-and lower-body muscle strength with age-,sex,and race-specific aBMD Z-scores at the total body,total hip,femoral neck,and lumbar *** This cross-sectional study included 116 pediatric cancer survivors(12.1±3.3 years old,mean±SD;42.2%female).Upper-and lower-body muscle strength were assessed by handgrip and standing long jump test,***‑energy X‑ray absorptiometry was used to measure aBMD(g/cm2).Associations between muscle strength and aBMD were evaluated in multivariable linear regression *** regression was used to evaluate the contribution of muscle strength(1-decile lower)to the odds of having low aBMD(Z-score≤1.0).All analyses were adjusted for time from treatment completion,radiotherapy exposure,and body mass *** More than one-half of survivors were within the 2 lowest deciles for upper-(56.9%)and lower-body muscle strength(60.0%)in comparison to age-and sex-specific reference *** strength deficits were associated with lower aBMD Z-scores at all sites(B=0.133–0.258,p=0.001–0.032).Each 1-decile lower in upper-body muscle strength was associated with 30%–95%higher odds of having low aBMD Z-scores at all *** 1-decile lower in lower-body muscle strength was associated with 35%–70%higher odds of having low aBMD Z-scores at total body,total hip,and femoral *** Muscle strength deficits are prevalent in young pediatric cancer survivors,and such deficits are associated with lower aBMD Z-scores at all *** results suggest that interventions designed to improve muscle strength in t

关键词： Bone health Childhood cancer DXA Lean mass Resistance training

Modeling Near-Field Impulsive Waves Generated by Deformable Landslide Using the HBP Model Based on the SPH Method

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journal of Ocean University of China 2024年第2期23卷 328-344页

作者： WANG Wei WEI Weicheng CHAI Bo XIA Hao WANG Yang DU juan LIU jizhixian School of Environmental Studies China University of GeosciencesWuhan 430078China Hubei Key Laboratory of Yangtze Catchment Environmental Aquatic Science Wuhan 430078China Faculty of Engineering China University of GeosciencesWuhan 430074China Research Center for Geohazards Monitoring and Warning in Three Gorges Reservoir Wanzhou 404000China

Landslide-generated impulsive waves(LGWs)in reservoir areas can seriously threaten waterway safety as well as hu-man life and properties around the two side *** risk reduction and mitigation of such a hazard require the accurate prediction of near-field wave characteristics,such as wave amplitude and ***,near-field LGW involves complicated fluid-solid ***,the wave characteristics are closely related to various aspects,including the geometry and physical features of the slide,river,and body of ***,the empirical or analytical methods used for rough estimation cannot derive accurate results,especially for deformable landslides,due to their significant geometry changes during the sliding *** this study,the near-field waves generated by deformable landslides were simulated by smoothed particle hydrodynamics(SPH)based on multi-phase *** deformable landslides were generalized as a kind of viscous flow by adopting the Herschel-Bulkley-Papanastasiou(HBP)-based nonNewtonian rheology *** HBP model is capable of producing deformable landslide dynamics even though the high-speed sliding process is *** this study,an idealized experiment case originating from Lituya LGW and a practical case of Gongjiafang LGW were reproduced for verification and *** simulation results of both cases show satisfactory consistency with the experiment/investigation data in terms of landslide movement and near-field impulsive wave characteristics,thus indicating the applicability and accuracy of the proposed ***,the effects of the HBP model’s rheological parameters on the landslide dynamics and near-field wave characteristics are discussed,providing a parameter calibration method along with sug-gestions for further applications.

关键词： deformable landslide impulsive waves near-field SPH nonNewtonian fluids

Carbon preservation in sedimentary deposits: Beyond mineral protection

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The Innovation 2024年第2期5卷 5-6页

作者： Yunpeng Zhao juan jia Chengzhu Liu Xiaojuan Feng State Key Laboratory of Vegetation and Environmental Change Institute of BotanyChinese Academy of SciencesBeijing 100093China China National Botanical Garden Beijing 100093China College of Resources and Environment University of Chinese Academy of SciencesBeijing 100049China

The deposition and preservation of organic carbon(OC)in sedimentary environments(including soils and sediments)play major roles in mediating the global carbon *** than 90%of OC burial in the ocean occurs in continental margin sediments,which contributes to the evolution of the Earth’s atmosphere,such as oxygen content,over geological timescales.1 However,how OC escapes mineralization and persists in such sedimentary deposits has long been a *** protection through physicochemical associations of organic matter with minerals and cations is considered to be one of the primary mechanisms contributing to the environmental persistence of sedimentary OC.

关键词： sedimentary mineralization environments

Development of the electric automatic steering system for agricultural vehicles

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International journal of Agricultural and Biological Engineering 2024年第1期17卷 209-214页

作者： Guangshun An Chong Yu juan Du Xiang Yin Youliang Ni Chengqian jin School of Agricultural Engineering and Food Science Shandong University of TechnologyZibo 255000ShandongChina Nanjing Research Institute for Agricultural Mechanization of Ministry of Agriculture and Rural Affairs Nanjing 210014China

Automatic guidance of agricultural vehicles requires automatic execution of operation commands received from the navigation controller by using electronically controlled mechanisms for wheel steering,speed changing and work *** steering contributes as a prerequisite technique in automatic and semi-automatic agricultural *** research aimed to develop an electric automatic steering system that was compact in its structure and integrated into original steering mechanism in a simply and convenient way for aftermarket modification.A brushless motor and reducer assembly was utilized to provide an adequate steering torque instead of manual maneuver.A rapid assembling approach was proposed by passing the steering shaft through the hollow output shaft.A digital proportional-integral-differential(PID)algorithm was implemented to calculate the rotation speeds and directions by comparing the desired angle and the actual angle,which was implemented in a printed circuit board with a microcontroller unit(MCU)and interface *** unmanned wheeled tractor was applied as test platform to integrate the newly developed electric automatic steering *** were conducted to evaluate its performance in terms of stability and *** autonomous navigation system guided the tractor along target paths in the field by sending steering commands to the electric automatic steering *** results show that the steering angle error was less than 0.81°when desired steering angle was less than 10°.The lateral error difference was no more than 4.76 cm when repeating following the same target path,which indicated that the electric automatic steering system responded accurately and robustly to steering commands.

关键词： automatic steering automatic navigation agricultural vehicles

The guest CH_(3)CN molecule triggers solid-state photochromism in a Cu_(2)I_(2)-based MOF for advanced time-dependent encryption and inkless erasable printing

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Chinese Chemical Letters 2024年第3期35卷 532-537页

作者： Meng-juan Wang Bo Li Yong-Li Wei Shu-Na Zhao Shuang-Quan Zang Henan Key Laboratory of Crystalline Molecular Functional Materials Henan International Joint Laboratory of Tumor Theranostical Cluster MaterialsGreen Catalysis Centerand College of ChemistryZhengzhou UniversityZhengzhou 450001China College of Chemistry and Pharmaceutical Engineering Nanyang Normal UniversityNanyang 473061China

It remains a big challenge to develop solid-state stimuli-responsive materials for time-dependent information encryption and inkless erasable printing with long retention ***,a 2D Cu_(2)I_(2)-based MOF with photoresponsive spiropyran(SP)groups orderly installed on its skeleton is *** structural isomerization from SP to colored merocyanine(MC)form can be triggered by removing the CH_(3)CN ***,the degree of structural isomerization and the retention time can be adjusted by controlling the amount of CH_(3)CN guests,exhibiting dynamic photochromic behavior with multicolor states and tunable retention *** on these advantages,time-dependent information encryption is successfully ***,the long retention time(>72 h)of the MC form under daylight conditions in the CH_(3)CN-removed Cu_(2)I_(2)-based MOF and good repeatability make it promising in various applications,such as temporary calendars,price-cards,billboards,and reusable identity *** work provides a novel design strategy to fabricate multi-functional MOF-based smart materials for challenging applications of time-dependent information encryption and inkless erasable printing.

关键词： Stimuli-responsive materials Spiropyran Solid-state photochromism Time-dependent encryption Inkless erasable printing

The biological functions and metabolic pathways of valine in swine

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journal of Animal Science and Biotechnology 2024年第1期15卷 20-34页

作者： Chuni Wang Yao Peng Yiru Zhang juan Xu Sheng jiang Leli Wang Yulong Yin Institute of Subtropical Agriculture Chinese Academy of SciencesChangshaChina Hunan Provincial Key Laboratory of Animal Intestinal Function and Regulation College of Life SciencesHunan Normal UniversityChangshaChina Tianjin Institute of Industrial Biotechnology Chinese Academy of SciencesTianjinChina

Valine is an essential amino acid and a type of branched-chain amino acid. Due to the involvement of branchedchain amino acids in various metabolic pathways, there has been a surge of interests in valine nutrition and its role in animal physiology. In pigs, the interactions between valine and other branched-chain amino acids or aromatic amino acids are complex. In this review, we delve into the interaction mechanism, metabolic pathways, and biological functions of valine. Appropriate valine supplementation not only enhances growth and reproductive performances, but also modulates gut microbiota and immune functions. Based on past observations and interpretations, we provide recommended feed levels of valine for weaned piglets, growing pigs, gilts, lactating sows, barrows and entire males. The summarized valine nutrient requirements for pigs at different stages offer valuable insights for future research and practical applications in animal husbandry.

关键词： Additional dosage Biological function Metabolic pathway Pig Valine