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Interaction Energy Prediction of Organic Molecules using Deep Tensor Neural Network

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Chinese Journal of Chemical Physics 2021年第1期34卷 112-124,I0012页

作者： Yuan Qi Hong Ren Hong Li Ding-lin Zhang Hong-qiang Cui jun-ben weng Guo-hui Li Gui-yan Wang Yan Li Dalian Institute of Chemical Physics State Key Laboratory of Molecular Reaction DynamicsDalian 116023China Aerospace Center Hospital Department of OphthalmologyBeijing 100049China Dalian Naval Academy Department of Basic SciencesDalian 116018China Harbin Engineering University College of Intelligent Systems Science and EngineeringHarbin 150001China University of Chinese Academy of Sciences Beijing 100049China

The interaction energy of two molecules system plays a critical role in analyzing the interacting effect in molecular dynamic *** the limitation of quantum mechanics calculating resources,the interaction energy based on quantum mechanics can not be merged into molecular dynamic simulation for a long time scale.A deep learning framework,deep tensor neural network,is applied to predict the interaction energy of three organic related systems within the quantum mechanics level of *** geometric structure and atomic types of molecular conformation,as the data descriptors,are applied as the network inputs to predict the interaction energy in the *** neural network is trained with the hierarchically generated conformations data *** complex tensor hidden layers are simplified and trained in the optimization *** predicted results of different molecular sys tems indica te that deep t ensor neural net work is capable to predic t the interaction energy with 1 kcal/mol of the mean absolute error in a relatively short *** prediction highly improves the efficiency of interaction energy *** whole proposed framework provides new insights to introducing deep learning technology into the interaction energy calculation.

关键词： Deep tensor neural net work Interac tion energy Organic molecules

Robust interface and excellent as-built mechanical properties of Ti–6Al–4V fabricated through laser-aided additive manufacturing with powder and wire

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International Journal of Minerals,Metallurgy and Materials 2025年第1期32卷 154-168页

作者： Fei weng Guijun Bi Youxiang Chew Shang Sui Chaolin Tan Zhenglin Du Jinlong Su Fern Lan Ng Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials Ministry of EducationShandong Engineering&Technology Research Center for Superhard MaterialSchool of Materials Science and EngineeringShandong UniversityJinan 250061China Institute of Intelligent Manufacturing Guangdong Academy of SciencesGuangzhou 510095China Singapore Institute of Manufacturing Technology 5 Cleantech Loop636732Singapore

The feasibility of manufacturing Ti-6Al-4V samples through a combination of laser-aided additive manufacturing with powder(LAAM_(p))and wire(LAAM_(w))was explored.A process study was first conducted to successfully circumvent defects in Ti-6Al-4V deposits for LAAM_(p) and LAAM_(w),*** the optimized process parameters,robust interfaces were achieved between powder/wire deposits and the forged substrate,as well as between powder and wire *** characterization results revealed the epitaxial prior β grains in the deposited Ti-6Al-4V,wherein the powder deposit was dominated by a finerα′microstructure and the wire deposit was characterized by lamellar α *** mechanisms of microstructure formation and correlation with mechanical behavior were analyzed and *** mechanical properties of the interfacial samples can meet the requirements of the relevant Aerospace Material Specifications(AMS 6932)even without post heat *** fracture occurred within the interfacial area,further suggesting the robust *** findings of this study highlighted the feasibility of combining LAAM_(p) and LAAM_(w) in the direct manufacturing of Ti-6Al-4V parts in accordance with the required dimensional resolution and deposition rate,together with sound strength and ductility balance in the as-built condition.

关键词： laser-aided additive manufacturing powder deposition wire deposition interfacial characteristic mechanical behavior

Heterogeneity of mature oligodendrocytes in the central nervous system

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Neural Regeneration Research 2025年第5期20卷 1336-1349页

作者： Chao weng Adam M.R.Groh Moein Yaqubi Qiao-Ling Cui Jo Anne Stratton G.R.Wayne Moore Jack P.Antel Neuroimmunology Unit Montreal Neurological Institute-HospitalDepartment of Neurology and NeurosurgeryMcGill UniversityMontrealQCCanada Department of Neurology Renmin Hospital of Wuhan UniversityWuhanHubei ProvinceChina

Mature oligodendrocytes form myelin sheaths that are crucial for the insulation of axons and efficient signal transmission in the central nervous *** evidence has challenged the classical view of the functionally static mature oligodendrocyte and revealed a gamut of dynamic functions such as the ability to modulate neuronal circuitry and provide metabolic support to *** the recognition of potential heterogeneity in mature oligodendrocyte function,a comprehensive summary of mature oligodendrocyte diversity is *** delve into early 20th-century studies by Robertson and Río-Hortega that laid the foundation for the modern identification of regional and morphological heterogeneity in mature ***,recent morphologic and functional studies call into question the long-assumed homogeneity of mature oligodendrocyte function through the identification of distinct subtypes with varying myelination ***,modern molecular investigations,employing techniques such as single cell/nucleus RNA sequencing,consistently unveil at least six mature oligodendrocyte subpopulations in the human central nervous system that are highly transcriptomically diverse and vary with central nervous system *** and disease related mature oligodendrocyte variation denotes the impact of pathological conditions such as multiple sclerosis,Alzheimer's disease,and psychiatric ***,caution is warranted when subclassifying mature oligodendrocytes because of the simplification needed to make conclusions about cell identity from temporally confined *** studies leveraging advanced techniques like spatial transcriptomics and single-cell proteomics promise a more nuanced understanding of mature oligodendrocyte *** research avenues that precisely evaluate mature oligodendrocyte heterogeneity with care to understand the mitigating influence of species,sex,central nervous system region,age,and disease,

关键词： aging central nervous system diseases electron microscopy heterogeneity immunohistochemistry myelin sheath natural history neuroglia oligodendroglia single-cell gene expression analysis

Mass transfer in heap leaching of weathered crust elution deposited rare earth ore with Al_(2)(SO_(4))_(3) solution

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Journal of Rare Earths 2024年第6期42卷 1175-1181,I0007页

作者： Jingqun Yin Dedong Zeng jun Tian Yaqing weng Institute of Applied Chemistry Jiangxi Academy of SciencesNanchang330096China School of Chemistry and Chemical Engineering Nanchang UniversityNanchang330031China

In order to increase efficiency and avoid NH^(4+)-N pollution in the leaching process of weathered crust elution-deposited rare earth ores,the mass transfer in heap leaching with Al_(2)(SO_(4))_(3) solution was simulated with column elution and experimentally *** results indicate that the leaching yield is also up to 99%for leaching with aluminum sulfate instead of ammonium *** optimal flow rate is 60 mL/h,the height equivalent to a theoretical plate(HETP)is 1.29 mm *** peak value position of RE^(3+)is 60 mL/h,Fe^(3+)is 100 mL/h,however,Al^(3+)is 150 mL/h,and the heap leaching process has kinetic separation effect.

关键词： Raree arths Mass transfer Process optimization Heapleaching Weathered crust elution-deposited rare earth ore

Establishment of N_mF_2 empirical model in the northern hemisphere based on COSMIC occultation data

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Science China(Technological Sciences) 2014年第2期57卷 339-344页

作者： NIU jun FANG HanXian weng LiBin Institution of Meteorology and Oceanography PLA University of Science and Technology State Key Laboratory of Space Weather Chinese Academy of Sciences

Ionospheric peak value of F2 layer （NmF2） is an important parameter in the ionosphere, which has important applications in short-wave communication, ionospheric modeling and so on. In this paper, the empirical orthogonal function （EOF） decompo- sition method is used to analyze the NmFz obtained from the occultation data. Daily spatial distribution of NmF2 at the same time is relatively even. Variance of first modal is much larger than the other modals. A local wavelet power spectrum （LWPS） method is applied to analysis the cycle of Flo.7 index and time coefficient of first modal. The result shows that they have simi- lar cycle distribution, indicating that Flo.7 index is the main factor affecting variation of NmF〉 A function is established be- tween the tine coefficient of first modal and F10.7 index, average F10.7 index value of early 81 days fp by least squares method. The results show that contribution coefficient offp is negative which indicates that fp has an inert effect existing in the iono- sphere. Contribution coefficient of F10.7 is positive, which is consistent with the fact that it has an anomaly in winter/spring seasons. In summary, it is feasible to establish a mid-latitude empirical NmF2 model in northern hemisphere based on occulta- tion data and EOF decomposition method.

关键词： empirical NmF2 model empirical orthogonal function decomposition local wavelet power spectrum method least squ-ares method

Numerical and Experimental Investigation on the Performance of Lean Burn Catalytic Combustion for Gas Turbine Application

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Journal of Thermal Science 2015年第2期24卷 185-193页

作者： Juan YIN Yi-wu weng jun-qiang ZHU Institute of Engineering Thermophysics Chinese Academy of Sciences Shanghai Jiao Tong University

This manuscript presents our numerical and experimental results regarding the performance characteristics of lean bum catalytic combustion for gas turbine application. The reactant transport was assumed to be controlled by both bulk diffusion as well as surface kinetics, implemented by means of an approximate reaction rate equation and empirical coefficients to incorporate reaction mechanism. Experimental and numerical results were compared to examine the effects of methane mole fraction, inlet temperature, operating pressure, velocity and hydrogen spe- cies on combustion intensity. The results indicate that inlet temperature is the most significant parameter that im- pacts operation of the catalytic combustor and the most effective methods for improving the methane conversion are increasing the inlet temperature and increasing the methane mole fraction. Simulations from ID heterogene- ous plug flow model can capture the trend of catalytic combustion and describe the behavior of the catalytic mo- nolith in detail. The addition of hydrogen will provide heat release by the exothermie combustion reaction so that the reactants reach a temperature at which methane oxidation can light-off.

关键词： Lean burn catalytic combustion performance gas turbine

Blood gas analysis as a surrogate for microhemodynamic monitoring in sepsis

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World Journal of Emergency Medicine 2023年第6期14卷 421-427页

作者： Jingyi Wang Li weng jun Xu Bin Du Emergency Department State Key Laboratory of Complex Severe and Rare DiseasesPeking Union Medical College HospitalChinese Academy of Medical Science and Peking Union Medical CollegeBeijing 100730China Medical Intensive Care Unit State Key Laboratory of Complex Severe and Rare DiseasesPeking Union Medical College HospitalPeking Union Medical College and Chinese Academy of Medical SciencesBeijing 100730China

BACKGROUND:Emergency patients with sepsis or septic shock are at high risk of *** increasing attention to microhemodynamics,the clinical use of advanced microcirculatory assessment is limited due to its *** blood gas analysis is a widely used technique reflecting global oxygen supply and consumption,it may serve as a surrogate for microcirculation monitoring in septic ***:We performed a search using PubMed,Web of Science,and Google *** studies and reviews that were most relevant to septic microcirculatory dysfunctions and blood gas parameters were identified and ***:Based on the pathophysiology of oxygen metabolism,the included articles provided a general overview of employing blood gas analysis and its derived set of indicators for microhemodynamic monitoring in septic *** flaws,several parameters are linked to changes in the microcirculation.A comprehensive interpretation of blood gas parameters can be used in order to achieve hemodynamic optimization in septic ***:Blood gas analysis in combination with clinical performance is a reliable alternative for microcirculatory assessments.A deep understanding of oxygen metabolism in septic settings may help emergency physicians to better use blood gas analysis in the evaluation and treatment of sepsis and septic shock.

关键词： Sepsis Microcirculation Blood gas analysis Emergency service

Bionic Layout Optimization of Sensor Array in Electronic Nose for Oil Shale Pyrolysis Process Detection

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Journal of Bionic Engineering 2021年第2期18卷 441-452页

作者： Xiaohui weng Youhong Sun jun Xie Sunhua Deng Zhiyong Chang School of Mechanical and Aerospace Engineering Jilin UniversityChangchun 130022China School of Engineering and Technology China University of GeosciencesBeijing 100083China National-Local Joint Engineering Laboratory of In-situ Conversion Drilling and Exploitation Technology for Oil ShaleChangchun 130021China Air Combat Service Academy Air Force Aviation UniversityChangchun 130022China College of Biological and Agricultural Engineering Jilin UniversityChangchun 130022China Key Laboratory of Bionic Engineering Ministry of EducationChangchun 130022China

In order to meet the requirements for miniaturization detection of oil shale pyrolysis process and solve the problem of low sensitivity of oil and gas detection devices,a small bionic electronic nose system was *** by the working mode of the olfactory receptors in the mouse nasal cavity,the bionic spatial arrangement strategy of the sensor array in the electronic nose chamber was proposed and realized for the first time,the sensor array was used to simulate the distribution of mouse olfactory *** 3D printing technology,a solid model of the electronic nose chamber was manufactured and a comparative test of oil shale pyrolysis gas detection was carried *** results showed that the proposed spatial arrangement strategy of sensor array inside electronic nose chamber can realize the miniaturization of the electronic nose system,strengthen the detection sensitivity and weaken the mutual interference ***,it can enhance the recognition rate of the bionic spatial strategy layout,which is higher than the planar layout and spatial comparison *** bionic spatial strategy layout combining naive bayes algorithm achieves the highest recognition rate,which is 94.4%.Results obtained from the Computational Fluid Dynamics(CFD)analysis also indicate that the bionic spatial strategy layout can improve the responses of sensors.

关键词： electronic nose bionic layout sensor array oil shale pyrolysis detection

Unified Residue Method for Design of Compact Wide-area Damping Controller Based on Power System Stabilizer

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Journal of Modern Power Systems and Clean Energy 2020年第2期8卷 367-376页

作者： jun Qi Qian Wu Youbing Zhang Guoqing weng Dan Zhou the College of Information Engineering Zhejiang University of TechnologyHangzhou 310023China

A wide-area damping controller(WADC)is effective in damping inter-area low-frequency oscillation(LFO),if the time delay in a wide-area control loop can be properly *** order to simplify the WADC design and enlarge the delay adaptation range,the classic power system stabilizer(PSS)is adopted,and a new unified residue(UR)method is proposed for compact WADC *** strategy of control loop selection is also improved by modifying the relative residue index based on a few dominant oscillation *** designed PSSbased compact WADC is as simple as classic PSS with no more than two lead-lag phase compensation *** studies are carried out on an IEEE 16-machine 68-bus power *** results demonstrate that the control loop selection before the WADC design is necessary and that the proposed selection strategy can easily pick out the suitable candidate control *** addition,it is feasible for the UR method to design WADCs with different time delays in the selected control *** the designed WADCs are effective in damping inter-area LFO and robust to time delay variations under operation *** among five design methods for PSS-based WADC show that the proposed UR method is superior in delay adaptation,the conciseness of WADC structure and computation speed of parameters.

关键词： Wide-area measurement system(WAMS) time delay wide-area damping controller(WADC) power system stabilizer(PSS)