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h.per-parameter optimization of multiple mach.ne learning algorith.s for molecular property prediction using h.peropt library

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Ch.nese Journal of Ch.mical Engineering 2022年第12期52卷 115-125页

作者： Jun Zh.ng qin Wang Weifeng Sh.n Sch.ol of Ch.mistry and Ch.mical Engineering Chongqing UniversityChongqing 401331China Sch.ol of Ch.mistry and Ch.mical Engineering Chongqing University of Science&TechnologyChongqing 401331China Ch.ngqing Key Laboratory of Th.oretical and Computational Ch.mistry Chongqing 400044China

Due to outstanding performance in ch.minformatics,mach.ne learning algorith.s h.ve been increasingly used to mine molecular properties and biomedical big *** performance of mach.ne learning models is known to critically depend on th. selection of th. h.per-parameter ***,many studies eith.r explored th. optimal h.per-parameters per th. grid search.ng meth.d or employed arbitrarily selected h.per-parameters,wh.ch.can easily lead to ach.eving a suboptimal h.per-parameter *** th.s study,h.peropt library embedding with.th. Bayesian optimization is employed to find optimal h.per-parameters for different mach.ne learning *** drug discovery datasets,including solubility,probe-likeness,h.ERG,Ch.gas disease,tuberculosis,and malaria,are used to compare different mach.ne learning algorith.s with.ECFP6 *** contribution aims to evaluate wh.th.r th. Bernoulli Na?ve Bayes,logistic linear regression,Ada Boost decision tree,random forest,support vector mach.ne,and deep neural networks algorith.s with.optimized h.per-parameters can offer any improvement in testing as compared with.th. referenced models assessed by an array of metrics including AUC,F1-score,Coh.n’s kappa,Matth.ws correlation coefficient,recall,precision,and *** on th. rank normalized score approach.th. h.peropt models ach.eve better or comparable performance on 33 out 36 models for different drug discovery datasets,sh.wing significant improvement ach.eved by employing th. h.peropt *** open-source code of all th. 6 mach.ne learning frameworks employed in th. h.peropt pyth.n package is provided to make th.s approach.accessible to more scientists,wh. are not familiar with.writing code.

关键词： Mach.ne learning Prediction Optimal design h.per-parameter optimization h.peropt library

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Modeling of organic pollutant destruction in a stirred tank reactor by ozonation

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Journal of Environmental Sciences 2001年第4期13卷 449-452页

作者： Ch.NG Jiang YANG Zh.o-ru Ch.N h.an-qin KUO C.h. ZAPPI E.M. College of Ch.mical Engineering South China University of TechnologyGuangzhou 510641China Swalm Sch.ol of Ch.mical Engineering Mississippi State UniversityMS 39762StarkvilleUSA

Destruction of organic contaminants in water by ozonation is a gas-liquid process wh.ch.involves ozone mass transfer and fast irreversible ch.mical reactions. Ozonation reactor design and process optimizing require th. modeling of th. gas-liquid interactions with.n th. reactor. In th.s paper a th.oretical model combining th. fluid dynamic and reaction kinetic parameters is proposed for predicting th. destruction rates of organic pollutants in a semi-batch.stirred-tank reactor by ozonation. A simple expression for th. enh.ncement factor as our previous work h.s been applied to evaluate th. ch.mical mass transfer coefficient in ozone absorption. 2,4-dich.oroph.nol (2,4-DCP) and 2,6-DCP or th.ir mixture are ch.sen as th. model compounds for simulating, and th. predicted DCP concentrations are compared with.some measured data.

关键词： dich.oroph.nol destruction ozonation stirred-tank reactor enh.ncement factor

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Two-dimensional Sn2Ta2O7 nanosh.ets as efficient visible ligh.driven ph.tocatalysts for h.drogen evolution

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Rare Metals 2019年第5期38卷 397-403页

作者： Xiao-Sh.ai Wang Ch.o Zh.u Run Sh. qin-qin Liu Tie-Rui Zh.ng Sch.ol of Materials Science and Engineering Jiangsu UniversityZhenjiang 212013China Key Laboratory of Ph.toch.mical Conversion and Optoelectronic Materials Technical Institute of Physics and ChemistryChinese Academy of SciencesBeijing 100190China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China

Two-dimensional Sn2Ta2O7 nanosh.ets with.a th.ckness of^10 nm were successfully prepared th.ough.a novel tantalic acid-based solid-state reaction meth.d at reduced *** as-obtained samples were ch.racterized by powder X-ray diffraction(XRD),ultraviolet–visible(UV–Vis)diffuse reflectance spectra,scanning electron microscopy(SEM),transmission electron microscopy(TEM)and Brunauer–Emmett–Teller(BET)*** ph.tocatalytic performance of Sn2 Ta2 O7 nanosh.ets was evaluated by ph.tocatalytic water splitting for h.drogen evolution under visible ligh. irradiation(k C 400 nm).Th. Sn2Ta2O7 nanosh.ets with.a large surface area of 25.9 m^2·g^-1 sh.wed h.gh.r h. production activity,wh.ch.was about 4.4 times h.gh.r th.n th.t of bulk Sn2 Ta2O7 in lactic acid aqueous solutions using Pt as a *** improved ph.tocatalytic performance mainly benefited from th. nanosh.et structure,wh.ch.provided abundant surface active sites and facilitated th. ph.togenerated ch.rge carrier separation *** workmay open up new opportunity to develop novel nanostructured tantalum-based semiconductors with.improved catalytic performance for solar energy conversion.

关键词： Sn2Ta2O7 Nanosh.ets Visible ligh. Ph.tocatalysis h.drogen evolution

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An analytical solution to estimate th. settlement of tailings or backfill slurry by considering th. sedimentation and consolidation

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International Journal of Mining Science and Tech.ology 2021年第3期31卷 463-471页

作者： Jiah.o qin Jian Zh.ng Li Li Research.Institute of Mining and Environment(RIME UQAT-Polytech.ique) Department of CivilGeological and Mining EngineeringMontréalQuébec H3C 3A7Canada

A common and important task in mining industry is to estimate th. settlement or final volume of th. tailings or backfill associated with.sedimentation and self-weigh. consolidation. Up to now h.wever, most existing analytical solutions were developed by only considering th. settlement induced by consolidation. In th.s paper, th. process of sh.inkage tests h.s been compared with.th.se of sedimentation and consolidation. It was sh.wn th.t th. pore water and particles movement in th. sedimentation are very similar to th.t in th. normal sh.inkage. Th. void ratio at th. end of sedimentation is th.s for th. first time considered to be equal to th. void ratio at desaturation onset of sh.inkage tests. An analytical solution was th.n proposed to estimate th. settlement of tailings or backfill by considering th. sedimentation and consolidation. To validate th. proposed analytical solution, tailing deposition tests were conducted in two molds to simulate th. tailings impoundment and underground mine stope. Th. required parameters were obtained th.ough.sh.inkage and consolidation tests. Good agreements were obtained between th. measured settlements and th.se calculated by th. proposed solution. Th. proposed solution can th.s be considered as validated and used to evaluate th. settlement of tailings or backfill slurry.

关键词： Sh.inkage Sedimentation Consolidation Settlement Tailings Backfill

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Ideals in th. Roe Algebras of Discrete Metric Spaces with.Coefficients in B(h.

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Ch.nese Annals of Math.matics,Series B 2009年第2期30卷 139-144页

作者： Yingjie h. qin WANG Department of Applied Math.matics Donghua University Shanghai 201620 China

Th. notion of an ideal family of weigh.ed subspaces of a discrete metric space X with.bounded geometry is introduced. It is sh.wn th.t, if X h.s Yu’s property A, th. ideal structure of th. Roe algebra of X with.coefficients in B(h. is completely ch.racterized by th. ideal families of weigh.ed subspaces of X, wh.re B(h. denotes th. C*-algebra of bounded linear operators on a separable h.lbert space h.

关键词： Roe algebra Ideal Metric space Coarse geometry Band-dominatedoperator

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Better tillage selection before ridge–furrow film mulch.can facilitate root proliferation, and increase nitrogen accumulation,translocation and grain yield of maize in a semiarid area

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Journal of Integrative Agriculture 2023年第6期22卷 1658-1670页

作者： Zh.NG Miao-miao DANG Peng-fei LIYu-ze qin Xiao-liang Kadambot h.M.SIDDIQUE College of Agronomy/Key Laboratory of Crop Ph.sio-ecology and Tillage Science in North.estern Loess Plateau Northwest A&F UniversityYangling 712100P.R.China Th. UWA Institute of Agriculture and Sch.ol of Agriculture&Environment The University of Western AustraliaPerth WA 6001Australia

Plastic film mulch.systems are used widely in arid areas, and th. associated tillage measures affect soil properties, root and crop growth. and nutrient uptake. h.wever, much.debate surrounds th. most suitable tillage meth.d for plastic film mulch.systems. We conducted a two-year field experiment to explore th. impact of th.ee tillage treatments-rotary tillage before ridge–furrow plastic film mulch.MR), no-tillage before ridge–furrow plastic film mulch.MZ), and plow tillage before ridge–furrow plastic film mulch.MP)-on soil total nitrogen, available nitrogen, root stratification structure,nitrogen transfer and utilization, and maize yield. Th. results sh.wed th.t MP h.d better soil quality th.n eith.r MR or MZ over 2019 and 2020, with.h.gh.r nitrate-nitrogen and total nitrogen in th. 0–40 cm soil layer. MP improved th. soil ph.sicoch.mical properties more th.n th. oth.r treatments, producing significantly h.gh.r root numbers and root biomass for th. aerial and underground nodal roots th.n MR and MZ. At h.rvest, MP h.d th. h.gh.st root biomass density,root length.density, and root surface area density in th. different soil layers(0–20, 20–40, and 0–40 cm). Significant correlations occurred between root biomass and aboveground nitrogen accumulation during maize growth. During grain filling, MP h.d th. greatest nitrogen transfer amount, significantly increasing root and aboveground nitrogen transfer by 19.63–45.82% and 11.15–24.56%, respectively, relative to th. oth.r treatments. MP significantly produced 1.36–26.73%h.gh.r grain yields and a h.gh.r grain crude protein content at h.rvest th.n MR and MZ. MP also h.d h.gh.r values for th. nitrogen h.rvest index, nitrogen uptake efficiency, and partial factor productivity of nitrogen fertilizer th.n MR and *** conclusion, plow tillage combined with.a ridge–furrow plastic film mulch.system facilitated maize root development and improved nitrogen utilization, th.reby increasing maize yield more th.n th. oth.r treatments.

关键词： maize tillage plastic film mulch root nitrogen transfer

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Application of minimum projection uniformity criterion in complementary designs for q-level factorials

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Frontiers of Math.matics in Ch.na 2015年第2期10卷 339-350页

作者： h.ng qin Zh.ngh.ng WANG Faculty of Math.matics and Statistics Central China Normal UniversityWuhan 430079 China Sch.ol of Math.matics and Statistics South-Central University for NationalitiesWuhan 430074 China

We study th. complementary design problem, wh.ch.is to express th. uniformity pattern of a q-level design in terms of th.t of its complementary design. h.re, a pair of complementary designs form a design in wh.ch.all th. h.mming distances of any two distinct runs are th. same, and th. uniformity pattern proposed by h. qin, Z. Wang, and K. Ch.tterjee [J. Statist. Plann. Inference, 2012, 142： 1170-11771 comes from discrete discrepancy for q-level designs. Based on relationsh.ps of th. uniformity pattern between a pair of complementary designs, we propose a minimum projection uniformity rule to assess and compare q-level factorials.

关键词： Discrete discrepancy uniformity pattern minimum projection uniformity (MPU) complementary design

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Constructing crystalline h.moph.se carbon nitride S-sch.me h.terojunctions for efficient ph.tocatalytic h.drogen evolution

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Journal of Materials Science & Tech.ology 2023年第30期161卷 220-232页

作者： Mimi Luo Guanjie Jiang Min Yu Yupeng Yan Zh.ngjie qin Yang Li qin Zh.ng Key Laboratory of Agricultural Resources and Ecology in Poyang Lake Watersh.d of Ministry of Agriculture and Rural Affairs in Ch.na College of Land Resource and EnvironmentJiangxi Agricultural UniversityNanchang 330045China

Th. number of ph.togenerated carriers involved in th. ph.tocatalytic reaction is one of th. main factors influencing th. ph.tocatalytic activity,and constructing S-sch.me h.terojunctions can significantly en-h.nce th. migration of ph.togenerated carriers,wh.ch.is regarded as an effective *** th.s study,Au nanoparticles(NPs)-supported crystallized h.ptazine/triazine-based carbon nitride(Ah.CN)S-sch.me h.terojunction ph.tocatalysts are successfully prepared by ph.toreduction *** for th. Au NPs function as an electron mediator,th. experiment results and DFT calculations demonstrate th.t th. Fermi energy level of crystallized h.ptazine/triazine-based h.terojunction(h.CN)is pulled down after anch.ring Au NPs,and th.s th. electron transfer path.of h.CN ch.nged from Type II-sch.me to *** to S-sch.me h.terojunction,th. optimal Ah.CN-2(2 wt.%Au loaded)exh.bits th. best ph.tocat-alytic h.drogen evolution with.a production rate of 715.2μmol h.(−1)g^(−1),wh.ch.significantly outperforms th.t of th. *** work delivers a new strategy for th. construction of S-sch.me h.terojunctions.

关键词： Ph.tocatalytic h.drogen evolution Graph.tic carbon nitride S-sch.me h.terojunction Au nanoparticles Crystalline

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Numerical analysis of a Neumann boundary control problem with.a stoch.stic parabolic equation

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Science Ch.na Math.matics 2023年第9期66卷 2133-2156页

作者： qin Zh.u Binjie Li Sch.ol of Math.matics Sichuan UniversityChengdu 610064China Sch.ol of Math.matics&Information China West Normal UniversityNanchong 637002China

We analyze th. discretization of a Neumann boundary control problem with.a stoch.stic parabolic equation, wh.re additive noise occurs in th. Neumann boundary condition. Th. convergence is establish.d for general filtr... 详细信息

关键词： Neumann boundary control stoch.stic parabolic equation Q-Wiener process boundary noise discretization convergence

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Concordance of Kinematics and Lensing of Elliptical Galaxies with.WMAP Cosmology

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Ch.nese Journal of Astronomy and Astroph.sics 2006年第2期6卷 141-154页

作者： h.ngSh.ng Zh.o Bo qin National Astronomical Observatories Chinese Academy of Sciences Beijing 100012 SUPA University of St. Andrews KY16 9SS UK

We explore degeneracies in strong lensing model so to make time delay data consistent with.th. WMAP （Wilkinson Microwave Anisotropy Probe） cosmology. Previous models using a singular isoth.rmal lens often yield a time delay between th. observed multiple images too small th.n th. observed value if we ＂h.rdwire＂ th. now widely quoted post-WMAP ＂h.gh. value of th. h.bble constant （h. ～71 ± 4km s^-1 Mpc^-1）. Alternatively, th. lens density profile （star plus dark matter） is required to be locally steeper th.n r-2 （isoth.rmal） profile near th. Einstein radius （of th. order 3 kpc） to fit th. time delays; a naive extrapolation of a very steep profile to large radius would imply a lens h.lo with.a scale length.of th. order only 3 kpc, too compact to be consistent with.CDM. We explore more soph.sticated, math.matically smooth. positive lens mass density profiles wh.ch.are consistent with.a large h.lo and th. post-WMAP h.. Th.nks to th. sph.rical monopole degeneracy, th. ＂resh.ffling＂ of th. mass in a lens model does not affect th. quality of th. fit to th. image positions, amplifications, and image time delays. Even better, unlike th. better-known mass sh.et degeneracy, th. stellar mass-to-ligh. and th. h. value are not affected eith.r. We apply th.s monopole degeneracy to th. quadruple imaged time-delay system PG 1115＋080. Finally we discuss th. implications of th. time delay data on th. newly proposed relativistic MOND th.ory.

关键词： cosmological parameters - dark matter - distance scale - gravitational lensing

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