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GCARDTI:Drug–target interaction prediction based on a hybrid mechanism in drug SELFIES

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Quantitative Biology 2024年第2期12卷 141-154页

作者： Yinfei Feng Yuanyuan Zhang Zengqian Deng Mimi Xiong school of Information and Control engineering Qingdao University of TechnologyQingdaoChina Qingdao municipal Hospital QingdaoChina

The prediction of the interaction between a drug and a target is the most critical issue in the fields of drug development and ***,there are still two challenges in current deep learning research:(i)the structural information of drug molecules is not fully explored in most drug target studies,and the previous drug SMILES does not correspond well to effective drug molecules and(ii)exploration of the potential relationship between drugs and targets is in need of *** this work,we use a new and better representation of the effective molecular graph structure,*** propose a hybrid mechanism framework based on convolutional neural network and graph attention network to capture multi-view feature information of drug and target molecular structures,and we aim to enhance the ability to capture interaction sites between a drug and a *** this study,our experiments using two different datasets show that the GCARDTI model outperforms a variety of different model algorithms on different *** also demonstrate the accuracy of our model through two case studies.

关键词： drug–target interaction drug SELFIES hybrid mechanism random forest

Impact of well placement and flow rate on production efficiency and stress field in the fractured geothermal reservoirs

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Deep Underground Science and engineering 2024年第3期3卷 358-368页

作者： Xinghui Wu Meifeng Cai Xu Wu Ketong Zhang Ziqing Yin Yu Zhu school of City and Architecture engineering Zaozhuang UniversityZaozhuangChina school of Civil and Resource engineering University of Science and Technology BeijingBeijingChina Beijing municipal engineering Research Institute BeijingChina Department of Civil and Environmental engineering University of StrathclydeGlasgowUK

Geothermal energy has gained wide attention as a renewable alternative for mitigating greenhouse gas *** advancements in enhanced geothermal system technology have enabled the exploitation of previously inaccessible geothermal ***,the extraction of geothermal energy from deep reservoirs poses many challenges due to high‐temperature and high‐geostress *** factors can significantly impact the surrounding rock and its fracture formation.A comprehensive understanding of the thermal–hydraulic–mechanical(THM)coupling effect is crucial to the safe and efficient exploitation of geothermal *** study presented a THM coupling numerical model for the geothermal reservoir of the Yangbajing geothermal *** proposed model investigated the geothermal exploitation performance and the stress distribution within the reservoir under various combinations of geothermal wells and mass flow *** geothermal system performance was evaluated by the criteria of outlet temperature and geothermal *** results indicate that the longer distance between wells can increase the outlet temperature of production wells and improve extraction efficiency in the short *** contrast,the shorter distance between wells can reduce the heat exchange area and thus mitigate the impact on the reservoir stress.A larger mass flow rate is conducive to the production capacity enhancement of the geothermal system and,in turn causes a wider range of stress *** findings provide valuable insights into the optimization of geothermal energy extraction while considering reservoir safety and long‐term *** study deepens the understanding of the THM coupling effects in geothermal systems and provides an efficient and environmentally friendly strategy for a geothermal energy system.

关键词： geothermal exploitation performance geothermal reservoir mass flow rate stress field well placementa

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Overview of enhancing biological treatment of coal chemical wastewater:New strategies and future directions

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Journal of Environmental Sciences 2024年第1期135卷 506-520页

作者： Weiwei Ma Xiaoqi Zhang Hongjun Han Xueqing Shi Qiaoping Kong Tong Yu Fei Zhao school of Environmental and municipal engineering Qingdao University of TechnologyQingdao 266520China State Key Laboratory of Urban Water Resource and Environment Harbin Institute of TechnologyHarbin 150090China

Coal chemical wastewater(CCW)is a type of refractory industrial wastewater,and its treatment has become the main bottleneck restricting the sustainable development of novel coal chemical *** treatment is considered as an economical,effective and environmentally friendly technology for CCW ***,conventional biological process is difficult to achieve the efficient removal of refractory organics because of CCW with the characteristics of composition complexity and high ***,seeking the novel enhancement strategy appears to be a favorable solution for enhancing biological treatment efficiency of *** review focuses on presenting a comprehensive picture about the exogenous enhancement strategies for CCW biological *** performance and potential application of exogenous enhancement strategies,including co-metabolic substrate enhancement,biofilm filler enhancement,adsorption material enhancement and conductive mediator enhancement,were ***,the enhancing mechanisms of different strategies were comprehensively discussed from a biological ***,the prospects of enhancement strategies based on the engineering performance,economic cost and environmental impact(3E)evaluation were *** novel enhancement strategy based on“low carbon emissions”,“resource recycling”and“water environment security”in the context of carbon neutrality was *** together,this review provides technical reference and new direction to facilitate the regulation and optimization of typical industrial wastewater biological treatment.

关键词： Coal chemical wastewater Biological treatment Exogenous enhancement Refractory organics 3E evaluation

Exceptional electrostrain with minimal hysteresis and superior temperature stability under low electric field in KNN-based lead-free piezoceramics

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Journal of Advanced Ceramics 2024年第3期13卷 364-372页

作者： Huan Liu Yijin Hao Ziqi Yang Tianyi Feng Bin Su Xin Zhang Mengping Xue Bo-Ping Zhang Jing-Feng Li Beijing municipal Key Laboratory of New Energy Materials and Technologies School of Materials Science and EngineeringUniversity of Science and Technology BeijingBeijing 100083China State Key Laboratory of New Ceramics and Fine Processing School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China

Over the past two decades,(K_(0.5)Na_(0.5))NbO_(3)(KNN)-based lead-free piezoelectric ceramics have made significant ***,attaining a high electrostrain with remarkable temperature stability and minimal hysteresis under low electric fields has remained a significant *** address this long-standing issue,we have employed a collaborative approach that combines defect engineering,phase engineering,and relaxation *** LKNNS-6BZH ceramic,when sintered at T_(sint)=1170℃,demonstrates an impressive electrostrain with a d_(33) value of 0.276%and 1379 pm·V^(-1)under 20 kV·cm^(-1),which is comparable to or even surpasses that of other lead-free and Pb(Zr,Ti)O_(3)***,the electrostrain performance of this ceramic remains stable up to a temperature of 125℃,with the lowest hysteresis observed at 9.73%under 40 kV·cm^(-1).These excellent overall performances are attributed to the presence of defect dipoles involving V′_(A)-V∙∙_(O) and B′_(Nb)-V∙∙O,the coexistence of R-O-T multiphase,and the tuning of the trade-off between long-range ordering and local *** work provides a lead-free alternative for piezoelectric actuators and a paradigm for designing piezoelectric materials with outstanding comprehensive performance under low electric fields.

关键词： lead-free piezoelectric ceramics temperature stability electrostrain potassium sodium niobate low hysteresis

Unexpected/contrary behavior of aerosol mass concentration in response to the individual components'concentration reduction in Kitakyushu,Japan

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Journal of Environmental Sciences 2024年第1期135卷 630-639页

作者： Xi Zhang Takuya Murakami Jinhe Wang Masahide Aikawa Faculty of Environmental engineering The University of Kitakyushu1-1HibikinoWakamatsuKitakyushuFukuoka 808-0135Japan Resources and Environment Innovation Research Institute School of Municipal and Environmental EngineeringShandong Jianzhu UniversityJinan 250101China

In the suburbs of Kitakyushu,Japan,the inorganic aerosol mass concentration(IAM)was about 32.7μg/m^(3),with the aerosol pH of *** study the thermodynamics of aerosol when its individual components'concentration is reduced,sensitive tests were performed using the ISORROPIAⅡmodel,in which the seven control species—TNaCl,TNH_(4)^(+),TSO_(4)^(2-),TNO_(3)^(-),TMg^(2+),TK^(+),and TCa^(2+)—were taken into *** and inorganic aerosol pH after reducing TNaCl,TNO_(3)^(-),TMg^(2+),TK^(+),and TCa^(2+)responded linearly(0%≤concentration reduction ratio(CRR)≤100%,with the exception of 100%in TNaCl);the nonlinear variations of these two parameters could be observed by controlling TNH_(4)^(+)and TSO_(4)^(2-).Unexpected aerosol behavior occurred at 100%reduction of TNaCl,which was caused by the sudden increase of NO_(3)^(-),NH_(4)^(+),and aerosol liquid water content(ALWC);the increase of IAM was also observed after controlling TSO_(4)^(2-)(60%≤CRR≤100%)and TCa^(2+)(0%≤CRR≤100%),which was mainly related to the variation of ALWC driven by the response of CaSO_(4).Multiple regression analysis showed that ALWC was statistically and strongly related to the variations of NO_(3)^(-),Cl-,SO_(4)^(2-),HSO_(4)^(-),HNO_(3),and NH_(3)(P<0.05),with regression coefficients of 1.68,5.23,1.83,2.81,0.34,and 0.57,*** highest coefficient(5.23)was found for Cl^(-),revealing that sea salts significantly influenced particle ***,this study comprehensively investigated aerosol characteristics and inner responses for the reduction of components,which is of great significance for a better understanding of atmospheric chemistry in Kitakyushu,Japan.

关键词： Sensitive tests Reduction Gas-particle conversion process Aerosol liquid water content Sea salts

Biotoxicity dynamic change and key toxic organics identification of coal chemical wastewater along a novel full-scale treatment process

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Journal of Environmental Sciences 2024年第4期138卷 277-287页

It is particularly important to comprehensively assess the biotoxicity variation of industrial wastewater along the treatment process for ensuring the water environment ***,intensive studies on the biotoxicity reduction of industrial wastewater are still *** this study,the toxic organics removal and biotoxicity reduction of coal chemical wastewater(CCW)along a novel full-scale treatment process based on the pretreatment process-anaerobic process-biological enhanced(BE)process-anoxic/oxic(A/O)process-advanced treatment process was *** process performed great removal efficiency of COD,total phenol,NH_(4)^(+)-N and total *** the biotoxicity variation along the treatment units was analyzed from the perspective of acute biotoxicity,genotixicity and oxidative *** results indicated that the effluent of pretreatment process presented relatively high acute biotoxicity to Tetrahymena *** the acute biotoxicity was significantly reduced in BE-A/O *** the genotoxicity and oxidative damage to Tetrahymena thermophila were significantly decreased after advanced *** polar organics in CCW were identified as the main biotoxicity *** were positively correlated with acute biotoxicity,while the nitrogenous heterocyclic compounds and polycyclic aromatic hydrocarbons were positively correlated with *** the biotoxicity was effectively reduced in the novel full-scale treatment process,the effluent still performed potential biotoxicity,which need to be further explored in order to reduce environmental risk.

关键词： Acute biotoxicity Genotoxicity Oxidative damage Toxic organics Coal chemical wastewater Novel full-scale treatment process

Composition characterization and transformation mechanism of dissolved organic phosphorus in wastewater treatment using 31P NMR spectroscopy

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Frontiers of Environmental Science & engineering 2024年第3期18卷 103-113页

作者： Yuting Zhang Wei Shang SoonThiam Khu Xingcan Zheng Yongli Sun Pengfeng Li Miao Gu Wen-an Zhang Huanmei Ma National engineering Research Center For Urban Water&Wastewater North China Municipal Engineering Design&Research Institute Co.Ltd.Tianjin 300381China school of Environment Science&engineering Tianjin UniversityTianjin 300350China

The migration and transformation of phosphorus components in wastewater treatment plants(WWTPs)play a crucial role in the convergence and circulation of ***,the composition and variation of dissolved organic phosphorus(DOP)in WWTPs were unclear because of its complex nature,hindering its efficient *** this study,the DOP species and their transformation during the treatment process in WWTP were comprehensively ***,two enrichment methods were assessed for their effectiveness at facilitating wastewater analysis:lyophilization and aluminum salt *** salt precipitation was found to be better because its application allowed 31P nuclear magnetic resonance(31P NMR)spectroscopy to identify more species in the secondary effluent:orthophosphate(Ortho-P)(81.1%–89.3%of the dissolved total phosphorus),pyrophosphates(Pyro-P)(0%–2.3%),orthophosphate monoesters(Mono-P)(7.0%–10.77%),orthophosphate diesters(Di-P)(1.0%–2.96%),and phosphonate(Phos-P)(1.7%–5.16%).Furthermore,the variation and transformation mechanism of phosphorus,particularly those of DOP,during the entire sewage-treatment process were *** the treatment steps,biological treatment combined tertiary treatment achieved better DOP removal ***,biological treatment mainly removed Mono-P and Di-P with removal efficiencies of 33.3%and 41.7%compared with the effluent of the grit ***-P has higher bioavailability and is more easily converted and utilized by microorganisms than ***,Phos-P,with low bioavailability,was hardly utilized by microorganisms,which showed only 18.4%removal efficiency in biological *** tertiary treatment,coagulation process exhibited higher removal ability of Ortho-P(69.1%)and partial removal efficiencies of DOP,resulting in an increase in the DOP proportion in *** addition,Phos-P could not be effectively removed through the biological treatment and was only partially reduced via the adsorption pro

关键词： municipal wastewater Dissolved organic phosphorus Composition Transformation 31P nuclear magnetic resonance

Road sub-surface defect detection based on gprMax forward simulation-sample generation and Swin Transformer-YOLOX

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Frontiers of Structural and Civil engineering 2024年第3期18卷 334-349页

作者： Longjian LI Li YANG Zhongyu HAO Xiaoli SUN Gongfa CHEN school of Civil and Transportation engineering Guangdong University of TechnologyGuangzhou 510006China JSTI Group Guizhou engineering Survey and Design Co. Ltd.Guangzhou 510800China Guangzhou municipal engineering Testing Co. Ltd.Guangzhou 510520China

Training samples for deep learning networks are typically obtained through various field experiments,which require significant manpower,resource and time ***,it is possible to utilize simulated data to augment the training *** this paper,by comparing the actual experimental model with the simulated model generated by the gprMax[1]forward simulation method,the feasibility of obtaining simulated samples through gprMax simulation is ***,the samples generated by gprMax forward simulation are used for training the network to detect objects in existing real *** the same time,aiming at the detection and intelligent recognition of road sub-surface defects,the Swin-YOLOX algorithm is introduced,and the excellence of the detection network,which is improved by augmenting the simulated samples with real samples,is further *** comparing the prediction performance of the object detection models,it is observed that the model trained with mixed samples achieved a recall of 94.74%and a mean average precision(maP)of 97.71%,surpassing the model trained only on real samples by 12.95%and 15.64%,*** feasibility and excellence of training the model with mixed samples are *** potential of using a fusion of simulated and existing real samples instead of repeatedly acquiring new real samples by field experiment is demonstrated by this study,thereby improving detection efficiency,saving resources,and providing a new approach to the problem of multiple interpretations in ground penetrating radar(GPR)data.

关键词： ground penetrating radar gprMax forward modeling sample generation Swin-YOLOX object detection

Evaluation of suitability of university ladder classroom environment on humans

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Energy and Built Environment 2024年第4期5卷 615-627页

作者： Xin Liu Xiu Geng Kailiang Huang Guohui Feng He Zhao Xiaotong Wang Jianing He school of municipal and Environment engineering Shenyang Jianzhu UniversityShenyang 100168China Jianke EET Co. Ltd.Beijing 100013China

Evaluation of the suitability of university ladder classroom environment on humans is an effective approach to improve the quality of the indoor environment and protect human ***,there are unresolved issues regarding the suitability of university ladder classroom environment for *** example,the design of en-closure structure and heating ventilation and air conditioning(HVAC)system is unreasonable,and the indoor air quality does not meet the required *** this study,the suitability of university ladder classroom environ-ment on humans was considered the research *** evaluation indices of indoor environment were selected from indoor air quality,indoor thermal and humid environments,light environment,and sound *** the health and comfort of users were taken as the evaluation indices of *** to the results of expert investigations and case measurements,the index weight was determined by the expert-entropy weight method,and a complete evaluation system of indices was *** were two first-level,six second-level,and fourteen third-level indices in the evaluation *** evaluation indices of each level with the largest weight were indoor environment(0.5940),user health(0.2530),and indoor temperature(0.1175)*** comparing the actual learning effect to the evaluation results,the applicability of the evaluation system was *** evaluation system of the suitability of university ladder classroom environment on humans is convenient for operators to identify the weak points between humans and the *** evaluation system is endowed with important theoretical and practical significance to realize the green development of colleges and universities and build an environment-friendly campus.

关键词： Severe cold region Suitability of environment on humans Natural ventilation Expert-entropy weight method Evaluation system