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61.
Boosting is one of the most important strategies in ensemble learning because of its ability to improve the stability and performance of weak learners. It is nonparametric, multivariate, fast and interpretable but is not robust against outliers. To enhance its prediction accuracy as well as immunize it against outliers, a modified version of a boosting algorithm (AdaBoost R2) was developed and called AdaBoost R3. In the sampling step, extremum samples were added to the boosting set. In the robustness step, a modified Huber loss function was applied to overcome the outlier problem. In the output step, a deterministic threshold was used to guarantee that bad predictions do not participate in the final output. The performance of the modified algorithm was investigated with two anticancer data sets of tyrosine kinase inhibitors, and the mechanism of inhibition was studied using the relative weighted variable importance procedure. Investigating the effect of base learner's strength reveals that boosting is only successful using the classification and regression tree method (a weak to moderate learner) and does not have a significant effect using the radial basis functions partial least square method (a strong base learners). Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
62.
Davood Nori-Shargh Hossein Aghabozorgh Karim Zare Mohammad Reza Talei Bavil Olyai Saeed Jameh-Bozorghi 《Phosphorus, sulfur, and silicon and the related elements》2013,188(2):341-351
Molecular structures, metallotropic and prototropic shifts of cyclopentadienyl(trimethyl)silane ( 1 ), cyclopentadienyl(trimethyl)germane ( 2 ), and cyclopentadienyl(trimethyl)stannane ( 3 ) were investigated using ab initio molecular orbital and the Becke, Lee, Yang, and Parr density functional (B3LYP) methods. The results show that the most stable structure of compounds 1-3 has the (CH 3 ) 3 M fragment in the allylic position. The energy barrier of metallotropic shifts in compound 1 is higher than in 2 , and in compound 2 higher than in 3 , in good agreement with experimental data. The cyclopentadienyl rings in compounds 1-3 are found to be planar but this result contradicts the reported experimental data. 相似文献
63.
Hossein A. Oskooie Azam Ranjbaran Majid M. Heravi Mitra Ghassemzadeh 《Phosphorus, sulfur, and silicon and the related elements》2013,188(9):1711-1714
Reduction of aromatic nitro compounds to amine with hydroiodic acid was revisited. Under microwave irradiation on solid support the reduction proceeded efficiently and rapidly. 相似文献
64.
Seyed Abolghasem Kahani Mohammad Sabeti Mohammad Taghi Yosefi 《Phosphorus, sulfur, and silicon and the related elements》2013,188(11):1584-1590
Abstract The oxidation of thiocyanate to polythiocyanic acid by peroxydisulfate was carried out in an aqueous solution at room temperature. The primary step is the decomposition of peroxydisulfate into sulfate-free radicals. At room temperature in the presence of peroxydisulfate as a oxidizing agent, HSCN polymerizes to (HSCN)n. The oxidation of thiocyanate in an aqueous solution is often complicated, but here we obtained the polythiocyanic acid as a major product. The products were characterized by elemental analysis, IR, UV- visible, H-NMR spectroscopy, and X-ray powder diffraction. 相似文献
65.
Majid M. Heravi Hossein A. Oskooie Pegah Kazemian Fatemeh Drikvand Mitra Ghassemzadeh 《Phosphorus, sulfur, and silicon and the related elements》2013,188(11):2341-2344
Cerium ammonium nitrate (CAN) adsorbed on HNO 3 /silica gel is a mild reagent for selective oxidation of benzylic alcohols to the corresponding aldehydes under microwave irradiation in solventless system. 相似文献
66.
Hossein Reza Darabi Abbas Darestani Farahani Mohammad Hashemi Karouei Kioumars Aghapoor Rohoullah Firouzi Rainer Herges 《Supramolecular chemistry》2013,25(9):653-657
A new E,E-stilbenophane was synthesised and characterised. The crystal structure of this cyclophane shows that this molecule has a cup-shaped structure, which hosts a phenyl ring of neighbouring molecule as guest in its cavity with a π–π distance of about 3.7 Å. Moreover, the NMR spectra and theoretical analysis (gauge-independent atomic orbitals (GIAO) and quantum theory of atoms in molecules (QTAIM)) suggest that the silver recognition by E,E-stilbenophane host molecules is based on cation–π interactions in which the π-electrons of the double bonds play a major role. 相似文献
67.
Mohammad Hossein Keshavarz Somayeh Moradi Bahman Ebrahimi Saatluo Hadi Rahimi Ali Reza Madram 《Journal of Thermal Analysis and Calorimetry》2013,112(3):1453-1463
A novel general method is introduced to predict deflagration temperature of organic energetic compounds containing at least –NNO2, –ONO2, or –CNO2 groups. Deflagration temperature is an important safety parameter in working with dangerous energetic compounds and their environmental problems. It is shown that the contribution of some molecular structure parameters can be used to interpret thermal decomposition of an energetic compound. For 86 energetic materials (corresponding to 102 measured values) with different molecular structures, the new correlation has the root mean square (rms) and the average deviations of 23.8 and 19.0 K, respectively. The new method is also tested for some energetic compounds with complex molecular structures, e.g., two new organic energetic molecules N,N′-bis(1,2,4-triazol-3yl)-4,4′-diamino-2,2′,3,3′,5,5′,6,6′-octanitroazobenzene (BTDAONAB) and 2,4,6-trinitrophloroglucinol. 相似文献
68.
Mohammad Hossein Habibi Amir Hossein Habibi 《Journal of Thermal Analysis and Calorimetry》2013,113(2):843-847
Zinc ferrite nanocomposite was synthesized via thermal decomposition of zinc acetate and iron nitrate at three different temperatures (350, 450, and 550 °C). The influence of the thermal decomposition of precursors on the formation zinc ferrites was studied by differential thermal gravimetry and thermogravimetry (TG). The TG curve shows two steps for the thermal decomposition with mass loss of 17.3 % at 78 °C and 63.3 % at 315 °C. The prepared zinc ferrites nanocomposite was characterized by X-ray diffraction and scanning electron microscopy. The X-ray diffractograms of ZnFe2O4 shows that a crystalline phase, spinel system is formed. SEM micrograph of the zinc ferrite nanocomposite indicates the formation of uniformly spherical 48-nm nanograins. The properties of the zinc ferrite phase were strongly dependent on their calcinations temperature and molar ratio of precursors. 相似文献
69.
Hossein Farsi Seyyed Amirhossein Hosseini 《Journal of Solid State Electrochemistry》2013,17(7):2079-2086
A simple coprecipitation method was used for preparation of monoclinic nanostructured NiWO4 from an aqueous solution at a fixed pH and temperature of 7.0 and 80 °C, respectively. The prepared material was characterized by X-ray diffraction, scanning electron microscopy, photoluminescence spectroscopy, and electrochemical measurements. Nano-NiWO4 was incorporated into a carbon paste electrode and by means of cyclic voltammetry; the electrochemical behavior of methylene blue on the surface of nano-NiWO4 was investigated. A mechanism on terms of obtained cyclic voltammograms showing one reduction peak and two sequential oxidation peaks was suggested by emphasizing on the stabilizing role of nano-NiWO4 for semi-methylene blue. A diffusion coefficient of 5.30?×?10?6 cm2/s was gained for methylene blue. 相似文献
70.
Alireza Najafi Chermhini Hossein Farrokhpour Abbas Teimouri Fatemah Pourmoghaddas 《Structural chemistry》2013,24(4):1215-1227
The tautomerism of all possible forms of imidazole selenone (ISe1–ISe6), induced by proton transfer was studied theoretically in different environments including gas phase, continuum solvent, and microhydrated environment with one explicit water molecule. The calculations were performed at the MP2 and CAM-B3LYP levels of theory, separately. It was found that the imidazole selenone, in the form of ISe3, is the most stable isomer in both gas phase and solvent. The activation energy for conversion of ISe3 to imidazole selenol (ISe6), as the second stable form, is 41.72 and 43.0 kcal/mol in the gas phase and water, respectively. The infrared spectral frequencies as well as the vibrational frequency shifts were reported and assigned to their corresponding vibrational modes. In addition, the variation of dipole moments and charges on the atoms with change of solvent was studied. The energies of HOMO, LUMO, and HOMO–LUMO gap were calculated in both gas phase and solvent. Specific solvent effects with addition of water molecule near the electrophilic centers of tautomers and the transition states of proton transfer, assisted by water molecule, were investigated. It was found that the water molecule can form different hydrogen bonds with the molecule. Aggregation of the isomers with water molecule does not change the order of stability of isomers, but proton transfer reaction assisted by a water molecule needs less energy than when the proton shifts through the intramolecular process. 相似文献