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I.I. Baskin S. Lozano M. Durot G. Marcou D. Horvath 《SAR and QSAR in environmental research》2020,31(8):597-613
ABSTRACT Here we report a new predictive model for autoignition temperature (AIT), an important physical parameter widely used to assess potential safety hazards of combustible materials. Available structure-AIT data extracted from different sources were critically analysed. Support vector regression (SVR) models on different data subsets were built in order to identify a reliable compound set on which a realistic model could be built. This led to a selection of the dataset containing 875 compounds annotated with AIT values. The thereupon-based SVR model performs reasonably well in cross-validation with the determination coefficient r 2 = 0.77 and mean absolute error MAE = 37.8°C. External validation on 20 industrial compounds missing in the training set confirmed its good predictive power (MAE = 28.7°C). 相似文献
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I. I. Baskin M. I. Stankevich R. O. Devdariani N. S. Zefirov 《Journal of Structural Chemistry》1989,30(6):995-997
Moscow State University. Translated from Zhurnal Strukturnoi Khimii, Vol. 30, No. 6, pp. 145–147, November–December, 1989. 相似文献
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T.?I.?MadzhidovEmail author T.?R.?Gimadiev D.?A.?Malakhova R.?I.?Nugmanov I.?I.?Baskin I.?S.?Antipin A.?A.?Varnek 《Journal of Structural Chemistry》2017,58(4):650-656
By the structural representation of a chemical reaction in the form of a condensed graph a model allowing the prediction of rate constants (logk) of Diels–Alder reactions performed in different solvents and at different temperatures is constructed for the first time. The model demonstrates good agreement between the predicted and experimental logk values: the mean squared error is less than 0.75 log units. Erroneous predictions correspond to reactions in which reagents contain rarely occurring structural fragments. The model is available for users at https://cimm.kpfu.ru/predictor/. 相似文献
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The dynamics of nucleation of microcracks in the region of a developing macroscopic crack has been studied using scanning
electron microscopy during in situ experiment and the acoustic emission method. An explosive-like nucleation of microcracks
and the influence of dissipative properties of a material on the size and the rate of redistribution of local stresses of
the microcracks have been established. Each of nucleations of microscopic and mesoscopic defects is considered as an act of
local testing of the dissipative ability of the system, and the interaction between microcracks is determined by relaxation
processes when the ability is sufficient. With deteriorating dissipative properties (with increasing residence time under
loading, deformation rate, etc.), an elastic linear interaction becomes possible, and the macroscopic fracture occurs. In
the microcrack dynamics, a specific ductile-brittle transition is determined by a time deterioration of the dissipative properties
of the material under the action of a mechanical load. Generally, as a large latent energy is stored during deformation, a
macroscopic fracture can be caused by any little discrete structural transformation. 相似文献
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