Ensemble of linear models for predicting drug properties

We propose a new classification method for the prediction of drug properties, called random feature subset boosting for linear discriminant analysis (LDA). The main novelty of this method is the ability to overcome the problems with constructing ensembles of linear discriminant models based on generalized eigenvectors of covariance matrices. Such linear models are popular in building classification-based structure-activity relationships. The introduction of ensembles of LDA models allows for an analysis of more complex problems than by using single LDA, for example, those involving multiple mechanisms of action. Using four data sets, we show experimentally that the method is competitive with other recently studied chemoinformatic methods, including support vector machines and models based on decision trees. We present an easy scheme for interpreting the model despite its apparent sophistication. We also outline theoretical evidence as to why, contrary to the conventional AdaBoost ensemble algorithm, this method is able to increase the accuracy of LDA models.     

Brief preliminary design for a method of FMS machine tools subsystem selection

The article presents the main points of methodology of machine tools subsystem selection for a flexible manufacturing system. In particular, it shows the main algorithm and stages of the methodology which is based on computer database systems, algorithms of elimination and method of multicriteria optimisation. (© 2009 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Zur Bestimmung der radiolytischen Zersetzung von Tributylphosphat (TBP) unter Verwendung von 95Zr und 95Nb

Unter Verwendung der hochauflösenden γ-Spektrometrie wurde das Verhalten von ⁹⁵Zr und ⁹⁵Nb in Extraitionsprozessen untersucht. Die Versuche wurden mit Tributylphosphalproben, die wir im Gleichgewicht mit wäβrigen Salpetersäurelosungen bestrahlten, durchgefuhrt. Für ⁹⁵Nb wurde ein unregelmäβiges Verhalten während der Extraktionsprozesse festgestellt. Aus diesem Grunde ist zur Abschätzung der radiolytischen Zersetzung von TBP die summarische Messung der ⁹⁵Zr- und ⁹⁹Nb-γ-Strahlungsintensität nicht ausreichend.     

Triangle-Free Geometric Intersection Graphs with Large Chromatic Number

Several classical constructions illustrate the fact that the chromatic number of a graph may be arbitrarily large compared to its clique number. However, until very recently no such construction was known for intersection graphs of geometric objects in the plane. We provide a general construction that for any arc-connected compact set $X$ X in $\mathbb{R }^2$ R 2 that is not an axis-aligned rectangle and for any positive integer $k$ k produces a family $\mathcal{F }$ F of sets, each obtained by an independent horizontal and vertical scaling and translation of $X$ X , such that no three sets in $\mathcal{F }$ F pairwise intersect and $\chi (\mathcal{F })>k$ χ ( F ) > k . This provides a negative answer to a question of Gyárfás and Lehel for L-shapes. With extra conditions we also show how to construct a triangle-free family of homothetic (uniformly scaled) copies of a set with arbitrarily large chromatic number. This applies to many common shapes, like circles, square boundaries or equilateral L-shapes. Additionally, we reveal a surprising connection between coloring geometric objects in the plane and on-line coloring of intervals on the line.     

START in a Five-Dimensional Conformal Domain

In this paper we give a brief review of the pseudo-Riemannian geometry of the five-dimensional homogeneous space for the conformal group O(4, 2). Its topology is described and its relation to the conformally compactified Minkowski space is discussed. Its metric and geodesics are calculated using a generalized half-space representation. Compactification via Lie-sphere geometry is outlined. Possible applications to Jaime Keller’s START theory may follow by using its predecessor - the 5-optics of Yu. B. Rumer. The point of view of Rumer is given extensively in the last section of the paper.     

Families of Strictly Pseudoconvex Domains and Peak Functions

We prove that given a family \((G_t)\) of strictly pseudoconvex domains varying in \(\mathcal {C}^2\) topology on domains, there exists a continuously varying family of peak functions \(h_{t,\zeta }\) for all \(G_t\) at every \(\zeta \in \partial G_t\).     

Effect of poly (ethylene glycol) coating on the magnetic and thermal properties of biocompatible magnetic liquids

The aim of this study was to investigate the influence of poly(ethylene glycol) surface-active coating on the magnetic and thermal properties of biocompatible magnetic liquids. The data were analyzed using the high-temperature approximation model taking into account polydispersity of a system. Heating ability of the PEG-stabilized magnetic fluids was determined by the calorimetric measurement of specific absorption rate (SAR) at a frequency of 750 kHz and a magnetic field of 0-2 kA/m. MF-Oleate/PEG heating properties were found to be comparable to the ones of MF-Oleate. The PEG shell thus does not seem to effect the thermal characteristics and SAR values and might make the magnetic fluid useful for application in hyperthermia treatment.     

Catalytic Light-Triggered Reduction Promoted by a Dithienylethene Derivative

A pyridinium substituted dithienylethene derivative was used for the first time as an efficient photoreducing agent of two different substrates. This reaction exhibits high catalytic yields due to the continuous regeneration of the initial state of the photochromic molecule.     

A New Look at Molecular and Electronic Structure of Homoleptic Diiron(II,II) Complexes with N,N-Bidentate Ligands: Combined Experimental and Theoretical Study

Paddlewheel-type binuclear complexes featuring metal−metal bonding have been the subject of widespread interest due to fundamental concern in their electronic structures and potential applications. Here, we explore the molecular and electronic structures of diiron(II,II) complexes with N,N’-diarylformamidinate ligands. While a paddlewheel-type diiron(II,II) complex with N,N’-diphenylformamidinate ligands (DPhF) exhibits the centrosymmetric [Fe₂(μ-DPhF)₄] structure, a minor alteration in the ligand system, i. e., switching from phenyl to p-tolyl N-substituted formamidinate ligand (DTolF), resulted in the isolation of an unprecedented non-centrosymmetric [Fe(μ-DTolF)₃Fe(κ²-DTolF)] complex. Both complexes were characterized using single-crystal X-ray diffraction, magnetic measurements, ⁵⁷Fe Mössbauer spectroscopy, and cyclic voltammetry along with high-level ab-initio calculations. The results provide a new view on a range of factors controlling the ground-state electronic configuration and structural diversity of homoleptic diiron(II,II) complexes. Model calculations determined that the Mayer bond orders for Fe−Fe interactions are significantly lower than 1 and equal to 0.15 and 0.28 for [Fe₂(μ-DPhF)₄] and [Fe(μ-DTolF)₃Fe(κ²-DTolF)], respectively.