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Fast and interpretable classification of small X-ray diffraction datasets using data augmentation and deep neural networks

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npj Computational Materials 2019年第1期5卷 624-632页

作者： Felipe Oviedo Zekun Ren Shijing Sun Charles Settens Zhe Liu Noor Titan putri Hartono Savitha Ramasamy Brian L.DeCost siyu i.p.tian Giuseppe Romano Aaron Gilad Kusne Tonio Buonassisi Massachusetts institute of Technology CambridgeMA 02139USA Singapore-MiT Alliance for Research and Technology Singapore 138602Singapore institute for infocomm Research(i2R) Agency for ScienceTechnology and Research(A*STAR)Singapore 138632Singapore National institute of Standards and Technology MS 8520GaithersburgMD 20899USA

X-ray diffraction(XRD)data acquisition and analysis is among the most time-consuming steps in the development cycle of novel thin-film *** propose a machine learning-enabled approach to predict crystallographic dimensionality and space group from a limited number of thin-film XRD *** overcome the scarce data problem intrinsic to novel materials development by coupling a supervised machine learning approach with a model-agnostic,physics-informed data augmentation strategy using simulated data from the inorganic Crystal Structure Database(iCSD)and experimental *** a test case,115 thin-film metalhalides spanning three dimensionalities and seven space groups are synthesized and *** testing various algorithms,we develop and implement an all convolutional neural network,with cross-validated accuracies for dimensionality and space group classification of 93 and 89%,*** propose average class activation maps,computed from a global average pooling layer,to allow high model interpretability by human experimentalists,elucidating the root causes of ***,we systematically evaluate the maximum XRD pattern step size(data acquisition rate)before loss of predictive accuracy occurs,and determine it to be 0.16°2θ,which enables an XRD pattern to be obtained and classified in 5.5 min or less.

关键词： neural networks dimensionality

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Embedding physics domain knowledge into a Bayesian network enables layer-by-layer process innovation for photovoltaics

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npj Computational Materials 2020年第1期6卷 1592-1600页

process optimization of photovoltaic devices is a time-intensive,trial-and-error endeavor,which lacks full transparency of the underlying physics and relies on user-imposed constraints that may or may not lead to a global ***,we demonstrate that embedding physics domain knowledge into a Bayesian network enables an optimization approach for gallium arsenide(GaAs)solar cells that identifies the root cause(s)of underperformance with layer-by-layer resolution and reveals alternative optimal process windows beyond traditional black-box *** Bayesian network approach links a key GaAs process variable(growth temperature)to material descriptors(bulk and interface properties,e.g.,bulk lifetime,doping,and surface recombination)and device performance parameters(e.g.,cell efficiency).For this purpose,we combine a Bayesian inference framework with a neural network surrogate device-physics model that is 100×faster than numerical *** the trained surrogate model and only a small number of experimental samples,our approach reduces significantly the time-consuming intervention and characterization required by the *** a demonstration of our method,in only five metal organic chemical vapor depositions,we identify a superior growth temperature profile for the window,bulk,and back surface field layer of a GaAs solar cell,without any secondary measurements,and demonstrate a 6.5%relative AM1.5G efficiency improvement above traditional grid search methods.

关键词： knowledge network enable

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Author Correction:Embedding physics domain knowledge into a Bayesian network enables layer-by-layer process innovation for photovoltaics

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npj Computational Materials 2020年第1期6卷 955-955页

作者： Zekun Ren Felipe Oviedo Maung Thway siyu i.p.tian Yue Wang Hansong Xue Jose Dario perea Mariya Layurova Thomas Heumueller Erik Birgersson Armin G.Aberle Christoph J.Brabec Rolf Stangl Qianxiao Li Shijing Sun Fen Lin ian Marius peters Tonio Buonassisi Singapore-MiT Alliance for Research and Technology SMART Singapore Singapore (GRID:grid.429485.6) (ISNI:0000 0004 0442 4521) National University of Singapore Solar Energy Research Institute of Singapore (SERIS) Singapore Singapore (GRID:grid.4280.e) (ISNI:0000 0001 2180 6431) Massachusetts institute of Technology Cambridge USA (GRID:grid.116068.8) (ISNI:0000 0001 2341 2786) National University of Singapore Solar Energy Research Institute of Singapore (SERIS) Singapore Singapore (GRID:grid.4280.e) (ISNI:0000 0001 2180 6431) Singapore-MiT Alliance for Research and Technology SMART Singapore Singapore (GRID:grid.429485.6) (ISNI:0000 0004 0442 4521) Massachusetts institute of Technology Cambridge USA (GRID:grid.116068.8) (ISNI:0000 0001 2341 2786) Friedrich-Alexander University Erlangen-Nürnberg Institute of Materials for Electronics and Energy Technology (i-MEET) Erlangen Germany (GRID:grid.5330.5) (ISNI:0000 0001 2107 3311) Friedrich-Alexander University Erlangen-Nürnberg Institute of Materials for Electronics and Energy Technology (i-MEET) Erlangen Germany (GRID:grid.5330.5) (ISNI:0000 0001 2107 3311) Helmholtz institute Hi-ErN Forschungszentrum Jülich Erlangen Germany (GRID:grid.8385.6) (ISNI:0000 0001 2297 375X) National University of Singapore Singapore Singapore (GRID:grid.4280.e) (ISNI:0000 0001 2180 6431) Singapore-MiT Alliance for Research and Technology SMART Singapore Singapore (GRID:grid.429485.6) (ISNI:0000 0004 0442 4521) Massachusetts institute of Technology Cambridge USA (GRID:grid.116068.8) (ISNI:0000 0001 2341 2786)

in the original version of the published Article,there was ambiguity in Eq.(1).To improve clarity,Eq.(1)has been corrected to the following.

关键词： enable corrected ambiguity

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Flow characteristics of tangential leakage in a scroll compressor for automobile heat pump with CO_(2)

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Science China(Technological Sciences) 2021年第5期64卷 971-983页

作者： ZHENG siyu WEi MingShan HU ChenXing SONG panpan tian Ran School of Mechanical Engineering Beijing Institute of TechnologyBeijing 100081China

Tangential leakage loss reduction has great significance on improving the performance of scroll *** this study,the flow field of a scroll compressor working with CO_(2) was numerically *** development characteristics of the tangential leakage flow in different working chambers were carried out,which was obtained by analyzing the field quantities *** impacts of the radial clearances and sidewall roughness on the tangential leakage were also taken into consideration,in order to explore the feasible method of the flow control for the tangential leakage in scroll *** showed that the tangential leakage flow had various characteristics in the suction and compression chambers due to the different interactions between the tangential leakage flow and *** to little reverse pressure gradient,the tangential leakage flow maintained the typical jet form in the suction *** contrast,the mixing of the tangential leakage flow and mainstream induced the passage vortex and secondary flows in the compression *** secondary flow was the primary factor that results in the occurrence of localized high temperature region rather than the tangential *** the increase of the radial clearance,the volumetric efficiency declined and the discharge temperature increased *** terms of flow control of the tangential leakage,the increase of sidewall roughness by 2μm could achieve the same effect as the decrease of the radial clearance by 4μm,while the volumetric efficiency increased by almost 5%and average discharge temperature decreased by 5K.

关键词： carbon dioxide scroll compressor field synergy principle tangential leakage sidewall roughness

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Red-light excited efficient metal-free near-infrared room-temperature phosphorescent films

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National Science Review 2022年第2期9卷 70-77页

作者： siyu Sun Liangwei Ma Jie Wang Xiang Ma He tian Key Laboratory for Advanced Materials and Feringa Nobel prize Scientist Joint Research Center Frontiers Science Center for Materiobiology andDynamic Chemistry School of Chemistry and Molecular Engineering East China University of Science and Technology

A set of red-light-excited,metal-free room-temperature phosphorescence（RTp） systems was constructed with brominated phenolsulfonephthaleine *** best metal-free RTp system has the reddest near-infrared（NiR） RTp emission（λp=819 nm） with the highest phosphorescence quantum yield(ΦRTp=3.0%) so far *** RTp emission can be switched ON-OFF by adding acid and alkali alternately.A logic operation with half-subtractor function and dual-channel response（visible light emission/NiRRTp emission） was also constructed based on these properties.

关键词： amorphous metal-free phosphorescence near-infrared phosphorescence visible light excitation phenolsulfonphthaleine derivatives half-subtractor

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A Dynamic Distributed Spectrum Allocation Mechanism Based on Game Model in Fog Radio Access Networks

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China Communications 2019年第3期16卷 12-21页

作者： Yao Yu Shumei Liu Zhongshi tian siyu Wang School of Computer Science and Engineering Northeastern University

With the explosive growth of highspeed wireless data demand and the number of mobile devices, fog radio access networks(F-RAN) with multi-layer network structure becomes a hot topic in recent research. Meanwhile, due to the rapid growth of mobile communication traffic, high cost and the scarcity of wireless resources, it is especially important to develop an efficient radio resource management mechanism. in this paper, we focus on the shortcomings of resource waste, and we consider the actual situation of base station dynamic coverage and user requirements. We propose a spectrum pricing and allocation scheme based on Stackelberg game model under F-RAN framework, realizing the allocation of resource on demand. This scheme studies the double game between the users and the operators, as well as between the traditional operators and the virtual operators, maximizing the profits of the operators. At the same time, spectrum reuse technology is adopted to improve the utilization of network resource. By analyzing the simulation results, it is verified that our proposed scheme can not only avoid resource waste, but also effectively improve the operator's revenue efficiency and overall network resource utilization.

关键词： fog radio access networks(F-RAN) game theory spectrum reuse technology base station dynamic coverage spectrum pricing and allocation

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The dispersion of iron nitride among porous carbon fibers to enhance redox conversion for high-performance zinc-iodine batteries

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Chinese Chemical Letters 2023年第11期34卷 332-337页

作者： siyu Ding Qianwu Chen Song Chen Yadong tian Jintao Zhang Key Laboratory for Colloid and interface Chemistry Ministry of EducationSchool of Chemistry and Chemical EngineeringShandong UniversityJi’nan 250100China

To address the insulating nature and the shuttle effect of iodide species that would deteriorate the battery performance,herein iron nitride is well-dispersed into porous carbon fibers with good flexibility via the facile electrospinning method and subsequent *** polyacrylonitrile precursor introduces the nitrogen doping under thermal treatment while the addition of iron acetylacetonate leads to the insitu formation of iron nitride among the carbon *** crucial pyrolysis procedure is adjustable to determine the hierarchical porous structure and final composition of the novel carbon fiber *** the self-supporting electrode for loading iodine,the zinc-iodine battery exhibits a large specific capacity of 214 mAh/g and good cycling stability over 1600 *** the combination of in-situ/ex-situ experimental measurements with the theoretical analysis,the in-depth understanding of intrinsic interaction between composited support and iodine species elucidates the essential mechanism to promote the redox kinetics of iodine via the anchoring effect and electrocatalytic conversion,thus improving cycling life and rate *** fundamental principles on the basic redox conversion of iodine species would evoke the rational design of advanced iodine-based electrodes for improving battery performance.

关键词： iron nitride porous carbon fibers Redox conversion Rechargeable zinc-iodine batteries Enhanced cycling stability

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Spatial multi-scaled chimera states of cerebral cortex network and its inherent structure-dynamics relationship in human brain

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National Science Review 2021年第1期8卷 56-68页

作者： siyu Huo Changhai tian Muhua Zheng Shuguang Guan Changsong Zhou Zonghua Liu State Key Laboratory of precision Spectroscopy and Department of physics East China Normal University School of Data Science Tongren University Department of physics Centre for Nonlinear Studies and Beijing-Hong Kong-Singapore Joint Centre for Nonlinear and Complex Systems (Hong Kong) Institute of Computational and Theoretical StudiesHong Kong Baptist University Department of physics Zhejiang University

Human cerebral cortex displays various dynamics patterns under different states, however the mechanism how such diverse patterns can be supported by the underlying brain network is still not well *** brain has a unique network structure with different regions of interesting to perform cognitive *** coupled neural mass oscillators on human cortical network and paying attention to both global and local regions, we observe a new feature of chimera states with multiple spatial scales and a positive correlation between the synchronization preference of local region and the degree of symmetry of the connectivity of the region in the network. Further, we use the concept of effective symmetry in the network to build structural and dynamical hierarchical trees and find close matching between them. These results help to explain the multiple brain rhythms observed in experiments and suggest a generic principle for complex brain network as a structure substrate to support diverse functional patterns.

关键词： synchronization chimera state cerebral cortex network neural mass model

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The“mediated molecular”-assisted construction of Mo_(2)N islands dispersed on Co-based nanosheets for high-efficient electrocatalytic hydrogen evolution reaction

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Nano Research 2023年第8期16卷 10857-10866页

作者： Fanyi Kong Aiping Wu siyu Wang Xinhui Zhang Chungui tian Honggang Fu Key Laboratory of Functional inorganic Material Chemistry Ministry of Education of the People’s Republic of ChinaHeilongjiang UniversityHarbin 150080China

The rational design of the catalysts with easily-accessible surface and high intrinsic activity is desirable for electrocatalytic hydrogen evolution reaction(HER).Here,we reported the construction of two-dimensional(2D)Co-Mo nitrides based heterojunctional catalyst for efficient HER based on a“mediated molecular”assisted *** 2D Co(OH)_(2)sheet reacted partially with the“mediated molecular”(2-methylimidazole(2-MiM))to form zeolitic imidazolate framework(ZiF)-67 at surface,giving ZiF-67/Co(OH)_(2)*** ZiF-67 combines with[pMo_(12)O_(40)]^(3−)cluster(pMo_(12))due to the interaction of mediated molecular with pMo_(12),producing 2D Mo-Co-2MiM/Co(OH)_(2)bimetallic *** controlled nitriding,the Mo_(2)N islands dispersed on 2D porous Co-based sheets were formed.A series of characterizations and density functional theory(DFT)calculation indicated the formation of a close contact interface,which promotes the electron transfer between Mo and Co components,enhances the electron migration/redistribution and redistribution and down-shift of d-band center and thus gives a high intrinsic *** 2D characteristics make the catalyst more accessible contact sites,which is favourable to promot the *** tests showed that the optimized catalyst exhibits an onset potential of 0 mV and an overpotential of 10 mA·cm^(−2)at 35.0 mV,which is quite close to that of pt/C *** also exhibits an activity superior to pt/C at high current density(>100 mA·cm^(−2)).A good stability of the catalyst was achieved with no significant decay for 100 h of continuous *** electrolytic cell composed of optimized catalyst and p-NiFe-layered double hydroxide(LDH)can be driven by low voltage(only 1.47 V)to reach a current density of 10 mA·cm^(−2).

关键词： two-dimensional heterojunctions nitrides polyoxometalates(pOMs) zeolitic imidazole framework-67(ZiF-67) electrocatalytic hydrogen evolution reaction(HER)

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Mo/Fe bimetallic pyrophosphates derived from prussian blue analogues for rapid electrocatalytic oxygen evolution

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Green Energy & Environment 2023年第5期8卷 1450-1458页

作者： Jingyi Wang Jiajia Huang siyu Zhao ivan pparkin Zhihong tian Feili Lai tianxi Liu Guanjie He School of Chemical Engineering Zhengzhou UniversityZhengzhou450001China Department of Chemistry University College LondonLondonWC1H 0AJUK School of Chemistry University of LincolnJoseph Banks LaboratoriesGreen LaneLincolnLN67DLUK Henan University Jinming AvenueKaifeng475001China Department of Chemistry KU LeuvenCelestijnenlaan 200FLeuven3001Belgium Key Laboratory of Synthetic and Biological Colloids Ministry of EducationSchool of Chemical and Material EngineeringInternational Joint Research Laboratory for Nano Energy CompositesJiangnan UniversityWuxi214122China

Efficient and stable oxygen evolution electrocatalysts are indispensable for industrial applications of water splitting and hydrogen ***,a simple and practical method was applied to fabricate(Mo,Fe)p2O7@NF electrocatalyst by directly growing Mo/Fe bimetallic pyrophosphate derived from prussian blue analogues on three-dimensional porous current *** alkaline media,the developed material possesses good hydrophilic features and exhibits best-in-class oxygen evolution reaction(OER)***,the(Mo,Fe)p_(2)O_(7)@NF only requires overpotentials of 250 and 290 mV to deliver 100 and 600 mA cm^(-2)in 1 mol L^(-1)KOH,***,the(Mo,Fe)p_(2)O_(7)@NF shows outstanding performances in alkaline salty water and 1 mol L^(-1)high purity KOH.A worthwhile pathway is provided to combine bimetallic pyrophosphate with commercial Ni foam to form robust electrocatalysts for stable electrocatalytic OER,which has a positive impact on both hydrogen energy application and environmental restoration.

关键词： Oxygen evolution reaction Bimetallic pyrophosphate Heterostructure Self-supported electrocatalyst

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