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| 1 | Fast and interpretable classification of small X-ray diffraction datasets using data augmentation and deep neural networks显示文摘X-ray diffraction(XRD)data acquisition and analysis is among the most time-consuming steps in the development cycle of novel thin-film materials.We propose a machine learning-enabled approach to predict crystallographic dimensionality and space group from a limited number of thin-film XRD patterns.We 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 data.As a test case,115 thin-film metalhalides spanning three dimensionalities and seven space groups are synthesized and classified.After 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%,respectively.We 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 misclassification.Finally,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. | 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 | 2019 | npj Computational Materials2019，，1： | 15 |
| 2 | Simultaneous pyridine biodegradation and nitrogen removal in an aerobic granular system显示文摘Simultaneous pyridine biodegradation and nitrogen removal were successfully achieved in a sequencing batch reactor(SBR) based on aerobic granules. In a typical SBR cycle, nitritation occurred obviously after the majority of pyridine was removed, while denitrification occurred at early stage of the cycle when oxygen consumption was aggravated. The effect of several key operation parameters, i.e., air flow rate, influent NH_4^+-N concentration,influent p H and pyridine concentration, on nitritation, pyridine degradation and total nitrogen(TN) removal, was systematically investigated. The results indicated that high air flow rate had a positive effect on both pyridine degradation and nitritation but a negative impact of overhigh air flow rate. With the increase of NH_4^+ dosage, both nitritation and TN removal could be severely inhibited. Slightly alkaline condition, i.e., pH 7.0–8.0, was beneficial for both pyridine degradation and nitritation. High pyridine dosage often resulted in the delay of both pyridine degradation and nitritation. Besides, extracellular polymeric substances production was affected by air flow rate, NH_4^+ dosage, pyridine dosage and p H.In addition, high-throughput sequencing analysis demonstrated that Bdellovibrio and Paracoccus were the dominant species in the aerobic granulation system. Coexistence of pyridine degrader, nitrification related species, denitrification related species, polymeric substances producer and self-aggregation related species was also confirmed by highthroughput sequencing. | Xiaodong Liu Shijing Wu Dejin Zhang Jinyou Shen Weiqing Han Xiuyun Sun Jiansheng Li Lianjun Wang | 2018 | Journal of Environmental Sciences2018，30，5： | 7 |
| 3 | Trace elements and rare earth elements in wet deposition of Lijiang,Mt.Yulong region,southeastern edge of the Tibetan Plateau显示文摘In order to investigate the compositions and wet deposition fluxes of trace elements and rare earth elements(REEs) in the precipitation of the southeastern edge of the Tibetan Plateau, 38 precipitation samples were collected from March to August in 2012 in an urban site of Lijiang city in the Mt. Yulong region. The concentrations of most trace elements and REEs were higher during the non-monsoon season than during the monsoon season,indicating that the lower concentrations of trace elements and REEs observed during monsoon had been influenced by the dilution effect of increased precipitation. The concentrations of trace elements in the precipitation of Lijiang city were slightly higher than those observed in remote sites of the Tibetan Plateau but much lower than those observed in the metropolises of China, indicating that the atmospheric environment of Lijiang city was less influenced by anthropogenic emissions, and, as a consequence, the air quality was still relatively good. However, the results of enrichment factor and principal component analysis revealed that some anthropogenic activities(e.g., the increasing traffic emissions from the rapid development of tourism) were most likely important contributors to trace elements, while the regional/local crustal sources rather than anthropogenic activities were the predominant contributors to the REEs in the wet deposition of Lijiang city. Our study was relevant not only for assessing the current status of the atmospheric environment in the Mt. Yulong region, but also for specific management actions to be implemented for the control of atmospheric inputs and the health of the environment for the future. | Junming Guo Shichang Kang Jie Huang Mika Sillanpaa Hewen Niu Xuejun Sun Yuanqing He Shijing Wang Lekhendra Tripathee | 2017 | Journal of Environmental Sciences2017，29，2： | 3 |
| 4 | Defect passivation by nontoxic biomaterial yields 21% efficiency perovskite solar cells显示文摘Defect passivation is one of the most important strategies to boost both the efficiency and stability of perovskite solar cells(PSCs).Here,nontoxic and sustainable forest-based biomaterial,betulin,is first introduced into perovskites.The experiments and calculations reveal that betulin can effectively passivate the uncoordinated lead ions in perovskites via sharing the lone pair electrons of hydroxyl group,promoting charge transport.As a result,the power conversion efficiencies of the p-i-n planar PSCs remarkably increase from 19.14%to 21.15%,with the improvement of other parameters.The hydrogen bonds of betulin lock methylamine and halogen ions along the grain boundaries and on the film surface and thus suppress ion migration,further stabilizing perovskite crystal structures.These positive effects enable the PSCs to maintain 90%of the initial efficiency after 30 days in ambient air with 60%±5%relative humidity,75%after 300 h aging at 85℃,and 55%after 250 h light soaking,respectively.This work opens a new pathway for using nontoxic and low-cost biomaterials from forest to make highly efficient and stable PSCs. | Shaobing Xiong Tianyu Hao Yuyun Sun Jianming Yang Ruru Ma Jiulong Wang Shijing Gong Xianjie Liu Liming Ding Mats Fahlman Qinye Bao | 2021 | Journal of Energy Chemistry2021，30，4： | 2 |
| 5 | Benchmarking the performance of Bayesian optimization across multiple experimental materials science domains显示文摘Bayesian optimization(BO)has been leveraged for guiding autonomous and high-throughput experiments in materials science.However,few have evaluated the efficiency of BO across a broad range of experimental materials domains.In this work,we quantify the performance of BO with a collection of surrogate model and acquisition function pairs across five diverse experimental materials systems.By defining acceleration and enhancement metrics for materials optimization objectives,we find that surrogate models such as Gaussian Process(GP)with anisotropic kernels and Random Forest(RF)have comparable performance in BO,and both outperform the commonly used GP with isotropic kernels.GP with anisotropic kernels has demonstrated the most robustness,yet RF is a close alternative and warrants more consideration because it is free from distribution assumptions,has smaller time complexity,and requires less effort in initial hyperparameter selection.We also raise awareness about the benefits of using GP with anisotropic kernels in future materials optimization campaigns. | Qiaohao Liang Aldair E.Gongora Zekun Ren Armi Tiihonen Zhe Liu Shijing Sun James R.Deneault Daniil Bash Flore Mekki-Berrada Saif A.Khan Kedar Hippalgaonkar Benji Maruyama Keith A.Brown John Fisher III Tonio Buonassisi | 2021 | npj Computational Materials2021，，1： | 2 |
| 6 | Embedding physics domain knowledge into a Bayesian network enables layer-by-layer process innovation for photovoltaics显示文摘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 optimum.Herein,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 optimization.Our 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 solvers.With 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 experimentalist.As 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. | 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 | 2020 | npj Computational Materials2020，，1： | 2 |
| 7 | Corneal subbasal nerve fiber regeneration in myopic patients after laser in situ keratomileusis显示文摘A total of 26 myopic patients(52 eyes) underwent laser in situ keratomileusis.In vivo confocal microscopy revealed that most of the regenerated corneal subbasal nerve fibers in the corneal flap originated from the stump of corneal subbasal nerve fibers outside the ablation zone and extended towards the center of the cornea in all patients.Meanwhile,new fibers were also found to directly regenerate from deep in the stroma in some cases.Approximately 94% of regenerated corneal subbasal nerve fibers(73/78 eyes) regrew vertically into the peripheral central 6-mm circle area 1 month after surgery,78%(28/36 eyes) grew into the central 3-6 mm area at 2 months,and 23% into the central 3-mm circle area at 3 months.In addition,there was no significant difference in corneal subbasal nerve fiber regenerative capacity between the basic fibroblast growth factor group and the 20%(v/v) deproteinized extract of calf blood group.The majority of corneal subbasal nerve fiber regeneration occurred from the stump of corneal subbasal nerve fibers outside the corneal flap,and the remaining growth occurred deep within the stroma. | Shijing Deng Mengmeng Wang Fengju Zhang Xuguang Sun Wenbo Hou Ning Guo | 2012 | Neural Regeneration Research2012，7，20： | 1 |
| 8 | Anti-coagulation effect of Fc fragment against anti-β2-GP1 antibodies in mouse models with APS显示文摘 | Weidong Xie Yaou Zhang Cunya Bu Shijing Sun Shaoliang Hu Guoping Cai | 2010 | International Immunopharmacology2010，，1： | 1 |
| 9 | The Influence of the Pluralism of Chinese Language and Literature on the Tradition of Literary Criticism显示文摘The current problems facing literary criticism are not only the influence of the external environment,but also the understanding of the traditional Chinese culture from the perspective of“globalization”and“diversification”of literature.It is also a guide for related literary criticism.This paper first discusses the pluralism of literary criticism,gives an overview of literary criticism,analyzes the problems of literary criticism in Chinese literature in our country,and finally propoeses relevant suggestions for literary criticism under pluralism. | Shijing Sun | 2020 | Journal of Contemporary Educational Research2020，4，8： | 0 |
| 10 | Discovering equations that govern experimental materials stability under environmental stress using scientific machine learning显示文摘While machine learning(ML)in experimental research has demonstrated impressive predictive capabilities,extracting fungible knowledge representations from experimental data remains an elusive task.In this manuscript,we use ML to infer the underlying differential equation(DE)from experimental data of degrading organic-inorganic methylammonium lead iodide(MAPI)perovskite thin films under environmental stressors(elevated temperature,humidity,and light).Using a sparse regression algorithm,we find that the underlying DE governing MAPI degradation across a broad temperature range of 35 to 85℃is described minimally by a second-order polynomial.This DE corresponds to the Verhulst logistic function,which describes reaction kinetics analogous to self-propagating reactions.We examine the robustness of our conclusions to experimental variance and Gaussian noise and describe the experimental limits within which this methodology can be applied.Our study highlights the promise and challenges associated with ML-aided scientific discovery by demonstrating its application in experimental chemical and materials systems. | Richa Ramesh Naik Armi Tiihonen Janak Thapa Clio Batali Zhe Liu Shijing Sun Tonio Buonassisi | 2022 | npj Computational Materials2022，，1： | 0 |
| 11 | Author Correction:Embedding physics domain knowledge into a Bayesian network enables layer-by-layer process innovation for photovoltaics显示文摘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. | 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 | 2020 | npj Computational Materials2020，，1： | 0 |
| 12 | Fractal-based dynamic response of a pair of spur gears considering microscopic surface morphology显示文摘The meshing surfaces of a gear pair are rough from a microscopic perspective and the surface topography will affect the dynamic response.To study the influence of real surface topography on the gear system dynamic performance,this paper es-tablishes a 3-degree of freedom transverse-torsional dynamic model with regard to the morphology of the interface.By fractal theory,the expression of backlash be-tween gears is modified based on the height of asperities.The time-varying sifness is calculated according to the fractal method rather than assuming a constant,which is more realistic.The dimensionless dynamic differ ential equations are established and solved with surface topography affected backlash function and time-varying sifess.The dynamic response of the gear system with respec to fractal dimension and fractal roughness is analyzed. | Xin Yu Yunyun Sun Sheng Liu Shijing Wu | 2021 | International Journal of Mechanical System Dynamics2021，1，2： | 0 |
| 13 | Targeted lipidomics reveals plasmalogen phosphatidylethanolamines and storage triacylglycerols as the major systemic lipid aberrations in Bietti crystalline corneoretinal dystrophy显示文摘First reported by Bietti in 1937(Bietti,1937),Bietti crystalline corneoretinal dystrophy(BCD,OMIM 210370)is a rare,autosomal recessively inherited progressive retinal disease.The disease is more common in Asian populations,particularly in Chinese and Japanese(Li et al.,2004).The prevalence of BCD is estimated at 1 in 67,000,representing around only 21,000 individuals in China(Ng et al.,2016).CYP4V2 was identified as the disease-causing gene in 2004.It encodes a member of the cytochrome P450 family 4. | Shijing Wu Sin Man Lam Huajin Li Binhua Jiang Zixi Sun Tian Zhu Xing Wei Xuan Zou Guanghou Shui Ruifang Sui | 2022 | Journal of Genetics and Genomics2022，49，4： | 0 |
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