Data Mining Practical Machine Learning Tools and Techniques

2 1 The innovative transport systems and the CityMobil project 10 1.1 The research questions 10 2 The state of art in the field of automatic transport systems 12 2.1 Case studies and demand studies for innovative transport systems 12 3 The design and implementation of surveys 14 3.1 Definition of experimental design 14 3.2 Questionnaire design and delivery 16 3.3 First analyses on the collected sample 18 4 Calibration of Logit Multionomial demand models 21 4.1 Methodology 21 4.2 Calibration of the “full” model. 22 4.3 Calibration of the “final” model 24 4.4 The demand analysis through the final Multinomial Logit model 25 5 The analysis of interaction between the demand and socioeconomic attributes 31 5.1 Methodology 31 5.2 Application of Mixed Logit models to the demand 31 5.3 Analysis of the interactions between demand and socioeconomic attributes through Mixed Logit models 32 5.4 Mixed Logit model and interaction between age and the demand for the CTS 38 5.5 Demand analysis with Mixed Logit model 39 6 Final analyses and conclusions 45 6.1 Comparison between the results of the analyses 45 6.2 Conclusions 48 6.3 Answers to the research questions and future developments 52

The European commission

Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure predictions for molecular systems of medium and large size. Jaguar focuses on computational methods with reasonable computational scaling with the size of the system, such as density functional theory (DFT) and local second-order Moller–Plesset perturbation theory. The favorable scaling of the methods and the high efficiency of the program make it possible to conduct routine computations involving several thousand molecular orbitals. This performance is achieved through a utilization of the pseudospectral approximation and several levels of parallelization. The speed advantages are beneficial for applying Jaguar in biomolecular computational modeling. Additionally, owing to its superior wave function guess for transition-metal-containing systems, Jaguar finds applications in inorganic and bioinorganic chemistry. The emphasis on larger systems and transition metal elements paves the way toward developing Jaguar for its use in materials science modeling. The article describes the historical and new features of Jaguar, such as improved parallelization of many modules, innovations in ab initio pKa prediction, and new semiempirical corrections for nondynamic correlation errors in DFT. Jaguar applications in drug discovery, materials science, force field parameterization, and other areas of computational research are reviewed. Timing benchmarks and other results obtained from the most recent Jaguar code are provided. The article concludes with a discussion of challenges and directions for future development of the program. © 2013 Wiley Periodicals, Inc.

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.24481

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

http://www.sciencemadness.org/talk/files.php?pid=302583&aid=26587

Azole-based energetic salts.

Fluorescent Dyes and Their Supramolecular Host/Guest Complexes with Macrocycles in Aqueous Solution Roy N. Dsouza, Uwe Pischel,* and Werner M. Nau* School of Engineering and Science, Jacobs University Bremen, Campus Ring 1, D-28759 Bremen, Germany Centro de Investigaci on en Química Sostenible (CIQSO) and Departamento de Ingeniería Química, Química Física y Química Org anica, Universidad de Huelva, Campus de El Carmen s/n, E-21071 Huelva, Spain

Fluorescent dyes and their supramolecular host/guest complexes with macrocycles in aqueous solution.

Physicochemical Properties of Chemicals for Regulatory Purposes Carlos Nieto-Draghi,*,† Guillaume Fayet,‡ Benoit Creton,† Xavier Rozanska, Patricia Rotureau,‡ Jean-Charles de Hemptinne,† Philippe Ungerer, Bernard Rousseau, and Carlo Adamo †IFP Energies nouvelles, 1 et 4 avenue de Bois-Preáu, 92852 Rueil-Malmaison, France ‡INERIS, Parc Technologique Alata, BP2, 60550 Verneuil-en-Halatte, France Materials Design S.A.R.L., 18, rue de Saisset, 92120 Montrouge, France Laboratoire de Chimie-Physique, Universite ́ Paris Sud, UMR 8000 CNRS, Bat̂. 349, 91405 Orsay Cedex, France Institut de Recherche Chimie Paris, PSL Research University, CNRS, Chimie Paristech, 11 rue P. et M. Curie, F-75005 Paris, France Institut Universitaire de France, 103 Boulevard Saint Michel, F-75005 Paris, France

A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes.

For registration of a chemical, European Union REACH legislation requires information on the relevant physico-chemical properties of the chemical. Predicted property values can be used when the predictions can be shown to be valid and adequate. The relevant physico-chemical properties that are amenable to prediction are: melting/freezing point, boiling point, relative density, vapour pressure, surface tension, water solubility, n-octanol-water partition coefficient, flash point, flammability, explosive properties, self-ignition temperature, adsorption/desorption, dissociation constant, viscosity, and air-water partition coefficient (Henry's law constant). Published quantitative structure-property relationship (QSPR) methods for all of these properties are discussed, together with relevant property prediction software, as an aid for those wishing to use predicted property values in submissions to the European Chemicals Agency (ECHA).

QSPR prediction of physico-chemical properties for REACH

The pathways corresponding to the most energetically favorable decomposition reactions that can be envisaged for o-nitrotoluene (and 20 of its derivatives) have been studied, using density functional theory, in order to evaluate the influence of substituents’ nature (nitro, methyl, amino, carboxylic acid, and hydroxyl) and position. The first mechanism consists of the direct dissociation (homolysis) of the carbon nitrogen bond (CH3C6H4NO2 = CH3C6H4 + NO2) whereas the second one is a more complex process initiated by C−H alpha attack and leading to the formation of anthranil and water (C6H4C(H)ON + H2O). For each compound, the initial step of this last channel is the rate limiting one, the Gibbs activation energy of all systems being very close, that is all in the 40−44 kcal/mol range. More important variations have been observed for the C−NO2 homolysis Gibbs activation energies (46−60 kcal/mol). These variations have been related to electron donor−acceptor properties of substituents by considering signifi...

A theoretical study of the decomposition mechanisms in substituted o-nitrotoluenes.

The influence of substituent nature and position on the unimolecular decomposition of nitroaromatic compounds was investigated using the density functional theory at a PBE0/6-31+G(d,p) level. As the starting point, the two main reaction paths for the decomposition of nitrobenzene were analyzed:  the direct carbon nitrogen dissociation (C6H5 + NO2) and a two step mechanism leading to the formation of phenoxyl and nitro radicals (C6H5O + NO). The dissociation energy of the former reaction was calculated to be 7.5 kcal/mol lower than the activation energy of the second reaction. Then the Gibbs free energies were computed for 15 nitrobenzene derivatives characterized by different substituents (nitro, methyl, amino, carboxylic acid, and hydroxyl) in the ortho, meta, and para positions. In meta position, no significant changes appeared in the reaction energy profiles whereas ortho and para substitutions led to significant deviations in energies on the decomposition mechanisms due to the resonance effect of the ...

Theoretical study of the decomposition reactions in substituted nitrobenzenes.

Quantitative structure–property relationships (QSPRs) are increasingly used for the prediction of physicochemical properties of pure compounds, but only a few have been developed to predict the properties of mixtures. In this work, a series of existing and new formulas were proposed to derive mixture descriptors for the development of QSPR models for mixtures. These mixture descriptors were used to model the flash points of a series of 435 organic mixture compositions. Multilinear models were obtained using 12 different mathematical formulas, taking into account the linear or nonlinear dependence of the flash point on the concentration of each compound. The best model, issued from the newly proposed (x1d1 + x2d2)2 formula, was a four-parameter model presenting good prediction capabilities (with a mean absolute error in prediction of 10.3 °C) compared with existing predictive methods for both mixtures and pure compounds.

/pdf/mixture-descriptors-toward-the-development-of-quantitative-3czm62cbz2.pdf

Guillaume Fayet

Papers

A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes.

QSPR prediction of physico-chemical properties for REACH

A theoretical study of the decomposition mechanisms in substituted o-nitrotoluenes.

Theoretical study of the decomposition reactions in substituted nitrobenzenes.

Mixture Descriptors toward the Development of Quantitative Structure–Property Relationship Models for the Flash Points of Organic Mixtures