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41.
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
42.
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
43.
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
44.
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
45.
Mousa Ghaemy Samaneh Sharifi Seyed Mojtaba Amini Nasab Mehdi Taghavi 《高分子科学杂志,A辑:纯化学与应用化学》2013,50(5):487-497
Two new symmetrical diamines were designed and synthesized having different functional groups such as a pair of phenyl ether linkages, 2,3-diaryl substituted imidazole rings and CF3 groups as pendant, and characterized by FT-IR, 1H and 13C-NMR spectroscopy and elemental analysis. A series of new fluorescent poly(imide-ether)s (PIEs) was prepared by polymerization of the diamines with commercial tetracarboxylic dianhydrides such as pyromellitic dianhydride and 3,3′,4,4′-benzophenone tetracarboxylic dianhydride. The resulting PIEs were amorphous and had intrinsic viscosity [η] in the range of 0.42–0.51 dL/g. The weight average molecular weights (Mw) of these polymers were measured by GPC and were in the range of 28658–35595 g/mol with molecular weight distribution (MWD) of 2.12–2.27. These polymers were readily soluble in a variety of organic solvents and formed low-colored and flexible thin films with cut-off wavelength (λ0) in the range of 385–420 nm, and all PIEs films exhibited high optical transparency. They also possessed good thermal stability with 10% weight loss temperatures (T10%) in the range 486–537°C in N2. The glass transition temperatures (Tg) of PIEs are in the range 251–324°C. These polymers showed fluorescence emission in film and in solution at 459–476 nm with the quantum yields in the range 4–12%. 相似文献
46.
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
47.
Mahdi Tohidian Seyed Reza Ghaffarian Seyed Emadodin Shakeri Erfan Dashtimoghadam Mohammad Mahdi Hasani-Sadrabadi 《Journal of Solid State Electrochemistry》2013,17(8):2123-2137
Nanocomposite membranes based on polyelectrolyte complex (PEC) of chitosan/phosphotungstic acid (PWA) and different types of montmorillonite (MMT) were prepared as alternative membranes to Nafion for direct methanol fuel cell (DMFC) applications. Fourier transform infrared spectroscopy (FTIR) revealed an electrostatically fixed PWA within the PEC membranes, which avoids a decrease in proton conductivity at practical condition. Various amounts of pristine as well as organically modified MMT (OMMT) (MMT: Cloisite Na, OMMT: Cloisite 15A, and Cloisite 30B) were introduced to the PEC membranes to decrease in methanol permeability and, thus, enhance efficiency and power density of the cells. X-ray diffraction patterns of the nanocomposite membranes proved that MMT (or OMMT) layers were exfoliated in the membranes at loading weights of lower than 3 wt.%. Moreover, the proton conductivity and the methanol permeability as well as the water uptake behavior of the manufactured nanocomposite membranes were studied. According to the selectivity parameter, ratio of proton conductivity to methanol permeability, the PEC/2 wt.% MMT 30B was identified as the optimum composition. The DMFC performance tests were carried out at 70 °C and 5 M methanol feed and the optimum membrane showed higher maximum power density as well as acceptable durability compared to Nafion 117. The obtained results indicated that owing to the relatively high selectivity and power density, the optimum nanocomposite membrane could be considered as a promising polyelectrolyte membrane (PEM) for DMFC applications. 相似文献
48.
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
49.
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
50.
The influence of strain on structural and electronic properties of zig-zag type of boron nitride nanotubes (BNNTs) has been studied by density functional theory calculations. The variations of HOMO–LUMO gaps, geometrical parameters, cohesive energy, radial buckling, isodensity surfaces of the HOMOs and LUMOs, electrophilicity index, chemical potential, and chemical hardness and softness have been investigated for BNNTs at different strains. Our results show that the effect of axial strain on the electronic and structural properties of zig-zag BNNTs depends on the diameter as well as the length of the nanotube. 相似文献