Miracle-dz/UniFAR-FTUs huggingface dataset:
Substituent Effects in the Crystal Packing of Derivatives of 4′-Phenyl-2,2′:6′,2″-Terpyridine

We report the preparation of a series of new 4′-substituted 2,2′:6′,2″-terpyridines: 4′-(3,5-dimethylphenyl)-2,2′:6′,2″-terpyridine (2), 4′-(3-fluoro-5-methylphenyl)-2,2′:6′,2″-terpyridine (3), 4′-(3,5-difluorophenyl)-2,2′:6′,2″-terpyridine (4), and 4′-(3,5- bis(trifluoromethyl)phenyl)-2,2′:6′,2″-terpyridine (5). The compounds have been characterized by mass spectrometry, solid-state IR spectroscopy and solution NMR and absorption spectroscopies. The single-crystal X-ray diffraction structures of 3, 5 and 6·EtOH (6 = 4′-(3,5-bis(tert-butyl)phenyl)-2,2′:6′,2″-terpyridine) have been elucidated. The molecular structures of the compounds are unexceptional. Since 3 and 5 crystallize without lattice solvent, we are able to understand the influence of introducing substituents in the 4′-phenyl ring and compare the packing in the structures with that of the previously reported 4′-phenyl-2,2′:6′,2″-terpyridine (1). On going from 1 to 3, face-to-face π-stacking of pairs of 3-fluoro-5-methylphenyl rings contributes to a change in packing from a herringbone assembly in 1 with no ring π-stacking to a layer-like packing. The latter arises through a combination of π-stacking of aromatic rings and N…H–C hydrogen bonding. On going from 3 to 5, N…H–C and F…H–C hydrogen-bonding is dominant, supplemented by π-stacking interactions between pairs of pyridine rings. A comparison of the packing of molecules of 6 with that in 1, 3 and 5 is difficult because of the incorporation of solvent in 6·EtOH.
A review of intuitive robot programming environments for educational purposes

This paper examines the main robot programming strategies and how they are used in the educational context. We analyze the advantages and drawbacks of the most common programming strategies in educational robotics such as textual, visual, and tangible based programming. Additionally, it explores the approach of programming by demonstrations PbD in an educational context. We identify the main PbD techniques, such as demonstrations through manipulation of the body of the learner robot or a model of the robot, demonstrations through the body motions of a human o robot teacher, demonstrations through the behavior of an object, among others. The paper also identifies the programming techniques that allow non-programmers to create a robot program easily. Furthermore, we present research opportunities of intuitive robot programming in an educational context. Currently, the scope and impact of robot-based activities have primarily focused on the teaching and learning of technical subjects. In this paper, we discuss some characteristics that robot programming environments should have to facilitate the integration of educational robotics in the learning and teaching processes of non-technical school subjects.
The Effects of Copayments on Medication Adherence During the First Two Years of Prescription Drug Treatment

Objective: The aim of this study was to examine effects of initial prescription copayment size and observed increase on adherence by analyzing data from a managed care database. Methods: Medical-pharmacy claims data were abstracted from the Integrated Health Care Information Services (IHCIS) National Managed Care Benchmark database for primary employer-sponsored subscribers. Incident fills and refills for the 10 most common medication groups between 2001 and 2003 were predicted by size and observed increase in copayment with the use of survival analysis. Results: High copayments and observed copayment increases were associated with termination of medication use. Whereas effects of copayment level were limited to the first few fills, effects of observed increases in copayments were persistent. Conclusions: The strategy of increasing initially low copayments after the patient has made enough fills to become insensitive to copayment level is contraindicated by observed increases in copayment, predicting termination. However, other financial incentives might nonetheless help reduce early termination of medication use.
Gromov–Witten theory and Donaldson–Thomas theory, I

We conjecture an equivalence between the Gromov–Witten theory of 3-folds and the holomorphic Chern–Simons theory of Donaldson and Thomas. For Calabi–Yau 3-folds, the equivalence is defined by the change of variables $e^{iu}=-q$, where $u$ is the genus parameter of Gromov–Witten theory and $q$ is the Euler characteristic parameter of Donaldson–Thomas theory. The conjecture is proven for local Calabi–Yau toric surfaces.
Biochemical basis for the extreme sensitivity of turkeys to aflatoxin B(1).

Poultry are the most susceptible food animal species to the toxic effects of the mycotoxin aflatoxin B(1) (AFB(1)). Feed contaminated with even small amounts of AFB(1) results in significant adverse health effects in poultry. The purpose of this study was to explain the biochemical mechanism(s) for this extreme sensitivity. We measured microsomal activation of AFB(1) to the AFB(1)-8,9-epoxide (AFBO), the putative toxic intermediate, as well as cytosolic glutathione S-transferase (GST)-mediated detoxification of AFBO, in addition to other hepatic phase I and phase II enzyme activities, in 3-week-old male Oorlop strain turkeys. Liver microsomes prepared from these turkeys activated AFB(1) in vitro with an apparent K(m) of 109 microM and a V(max) of 1.25 nmol/mg/min. Preliminary evidence for the involvement of cytochromes P450 (CYP) 1A2 and, to a lesser extent, 3A4 for AFB(1) activation was assessed by the use of specific mammalian CYP inhibitors. The possible presence of avian orthologues of these CYPs was supported by activity toward ethoxyresorufin and nifedipine, as well as by Western immunoblotting using antibodies to human CYPs. Cytosol prepared from turkey livers exhibited GST-mediated conjugation of 1-chloro-2,4-dinitrobenzene (CDNB) and 3,4-dichloronitrobenzene (DCNB), but at a much lower rate than that observed in other species. Western immunoblotting indicated the presence of alpha and sigma class GSTs and another AFB(1)-detoxifying enzyme, AFB(1)-aldehyde reductase (AFAR). Turkey liver cytosol also had quinone oxidoreductase (QOR) activity. Importantly, cytosol exhibited no measurable GST-mediated detoxification of microsomally activated AFB(1), indicating that turkeys are deficient in the most crucial AFB(1)-detoxification pathway. In total, our data indicate that the extreme sensitivity of turkeys to AFB(1) may be attributed to a combination of efficient AFB(1) activation and deficient detoxification by phase II enzymes, such as GSTs.
ZUI Konzepte für Navigation und Suche in komplexen Informationsräumen (ZUI Concepts for Navigating and Searching Complex Information Spaces)

Abstract Die Quantität, Dimensionalität und Multimedialität heutiger Informationsräume stellt bei der Suche, Exploration und Navigation große Anforderungen an die Gestaltung der Mensch-Computer Interaktion. Zoomable User Interfaces (ZUIs) bieten dabei neue Möglichkeiten für ein benutzergerechteres Design. Am Beispiel von ZUI Konzepten für die Navigation und Suche in digitalen Welten sollen neue Wege des Interaktionsdesigns aufgezeigt werden. Abstract Today's complex information spaces have enormous requirements concerning the human computer interface design. The quantity, multidimensionality and multimedia-support of information spaces make it necessary to think about new ways for search, exploration and navigation. Zoomable User Interfaces (ZUIs) provide new possibilities for a usable application design. With our ZUI design studies we present some scalable interaction concepts for navigation and search, well suited for conventional and web 2.0 applications. We think that ZUIs with a flexible information presentation, semantic zooming and navigation by zooming, panning and searching, support a fast and usable access to the contents of complex information spaces.
Learning, evolution and adaptation in racing games

Modern racing games offer a realistic driving experience and a vivid game environment. Accordingly, developing this type of games involves several challenges and requires a large amount of game contents. Computational intelligence represents a promising technology to deal effectively with such challenges and, at the same time, to reduce the cost of the development process. In this paper, we provide an overview of the most relevant applications of computational intelligence methods in the domain of racing games. In particular, we show that computational intelligence can be successfully applied (i) to develop highly competitive non-player characters,(ii) to design advanced racing behaviors such as overtaking maneuvers, and (iii) to automatically generate tracks and racing scenarios.
On Universal LDPC Code Ensembles Over Memoryless Symmetric Channels

A design of robust error-correcting codes that achieve reliable communication over various channels is of great theoretical and practical interest. Such codes are termed universal. This paper considers the universality of low-density parity-check (LDPC) code ensembles over families of memoryless binary-input output-symmetric (MBIOS) channels. Universality is considered both under belief-propagation (BP) and maximum-likelihood (ML) decoding. For the BP decoding case, we derive a density-evolution-based analytical method for designing LDPC code ensembles that are universal over various families of MBIOS channels. We also derive a necessary condition for universality of LDPC code ensembles under BP decoding; this condition is used to provide bounds on the universally achievable fraction of capacity. These results enable us to provide conditions for reliable/unreliable communications under BP decoding that are based on the Bhattacharyya parameter of the channel. For the ML decoding case, we prove that properly selected regular LDPC code ensembles are universally capacity-achieving for the set of equi-capacity MBIOS channels and extend this result to punctured regular LDPC code ensembles.
PyStruct Extension for Typed CRF Graphs

This paper introduces an extension to PyStruct, which is an open source Python library for structured machine learning, based on general Conditional Random Field (CRF) models. We have extended it by supporting multi-type CRF to jointly classify objects of different natures, and by supporting logical constraints at prediction time. Our motivation for extending the library consists in addressing Document Understanding (DU) tasks by collectively classifying the objects present on one or several pages, jointly considering textual objects and objects of other nature like table or images or whatever object can be recognized. The logical constraints are meant to reflect prior knowledge on the DU task. We focus here on the improvement made over PyStruct, giving practical information as well. We also present a reproducible experiment. This new library is publicly available on GitHub under the Simplified BSD License.
Dementia of the frontal lobe type: report of the neuroimaging and neuropsychological results of a case study.

We report the behavioural abnormalities, neuroimaging, and neuropsychological results of a 62-year-old patient, i.p., who shows a clinical profile that fulfils all characteristics of dementia of frontal lobe type. The patient has been followed up over 5 years with psychometric testing. Comparing her cognitive profiles across examinations, her performance was substantially unchanged apart from behavioural disturbances and performance on frontal tasks which showed a progressive worsening. MRI finding evidenced marked ventricular enlargement, prevalent frontal atrophy and hypertrophy of the genus of corpus callosum. SPECT investigation showed a considerable reduction of cerebral blood flow in the mesial parts of the frontal lobes, in the lateral surface of the right fronto-parietal lobe, and hypo-perfusion in the right thalamic area. The results are discussed with reference to the features (clinical and neuropsychological) which distinguish different profiles of dementia.
TOWARDS PAIN CONTROL BY MODELING THE INTERACTIONS IN A MAMMALIAN NERVE FIBER

Objectives. Electrical stimulation of nerve fibers is used to treat various diseases. Despite efforts to model the effects of stimulation, its underlying mechanisms remain unclear. This is because current mechanistic models just quantify the effects that the electrical field produces near the fiber and do not capture interactions between stimulus-initiated action potentials (APs) and underlying physiological activity initiated APs. Physiological activity induced APs, noxious or innocuous, travel along the fibers and may, for example, collide with a stimulus AP, and thus may never be relayed to the brain. In this study, we aim to quantify the effects of stimulation frequency on these interactions. Methods. We construct three computational models of a nerve fiber of varying degrees of complexity (probabilistic, reduced and mechanistic) each receiving two inputs: the underlying physiological activity at one end of the fiber, and the external stimulus applied to the middle of the fiber. We then define conduction reliability, C, as the percentage of physiological APs that make it to the other end of the nerve fiber. We apply the two inputs to the fiber at various frequencies and analyze conduction reliability. Results. We find that at input frequencies (< 50Hz), both reduced and mechanistic models generate similar relay maps, and interactions are mainly due to collisions and inter-signal loss of excitability (stimulus AP induces refractory period and thus fiber does not respond to a physiological input and vice-versa). Higher frequency (>
Immunobiology of visceral leishmaniasis

Visceral leishmaniasis (VL), commonly known as kala-azar, is caused by Leishmania donovani and Leishmania infantum (Leishmania chagasi in the Americas). These Leishmania species infect macrophages throughout the viscera, and parasites are typically found in the spleen, liver, and bone marrow. Patients with active disease typically exhibit marked immunosuppression, lack reactivity to the Leishmania skin test (LST), a delayed type hypersensitivity test, and their peripheral blood mononuclear cells (PBMC) fail to respond when stimulated with leishmanial antigens in vitro. However, most people infected with visceralizing species of Leishmania never develop disease. Understanding immune failure and the underlying immune mechanism that lead to disease as well as control of infection are key questions for research in this field. In this review, we discuss immunological events described in human and experimental VL and how these can affect the outcome of infection.
The Dietary Approaches to Stop Hypertension (DASH) Diet Affects Inflammation in Childhood Metabolic Syndrome: A Randomized Cross-Over Clinical Trial

Background: The effects of the DASH (Dietary Approaches to Stop Hypertension) diet on inflammation in childhood metabolic syndrome (MetS) have still to be identified. Objective: To examine the effects of the DASH diet on markers of systemic inflammation in adolescents with MetS. Methods: In this randomized, cross-over clinical trial, 60 postpubescent girls with MetS were randomly assigned to receive either the DASH diet menu cycles or usual dietary advice (UDA) for 6 weeks. After a 4-week washout period, participants were crossed over to the alternate arm. The DASH diet was designed to maintain the current body weight. This diet contained high amounts of fruit, vegetables and low-fat dairy products and was low in saturated fats and cholesterol. UDA consisted of general oral advice and written information about healthy food choices based on the Healthy Eating Plate. Compliance to the DASH diet was assessed through quantification of plasma vitamin C levels. Fasting venous blood samples were taken 4 times from each participant: at baseline and at the end of each study arm. Circulating levels of biomarkers of systemic inflammation were quantified according to standard protocols. Results: Mean (SD) age and weight of participants was 14.2 years (1.7) and 69 kg (14.5), respectively. Serum vitamin C levels tended to increase during the DASH phase compared with the UDA phase (16.8 ± 12.9 vs. -13.8 ± 9.7 ng/dl, respectively, p = 0.06) indicating a relatively good compliance to the DASH diet. Adherence to the DASH diet, compared to the UDA, had a significant effect on serum high-sensitivity C-reactive protein levels (p = 0.002). This effect remained significant even after adjustment for weight changes and after further controlling for changes in lipid profiles. We did not observe any significant effect of intervention on levels of serum tumor necrosis factor-alpha, interleukin (IL)-2, IL-6 and adiponectin, in either the crude or adjusted models. There were no significant group*time interactions for any dependent variable, except for IL-6; this was close to the significant level. Conclusion: In summary, consumption of the DASH eating pattern for 6 weeks may reduce circulating levels of hs-CRP among adolescents with MetS. Other inflammatory markers were not affected by the DASH diet.
Waist-to-hip ratio, body mass index, and subsequent kidney disease and death.

BACKGROUND Chronic kidney disease (CKD) and obesity are important public health concerns. We examined the association between anthropomorphic measures and incident CKD and mortality. STUDY DESIGN Cohort study. SETTING & PARTICIPANTS Individual patient data pooled from the Atherosclerosis Risk in Communities Study and the Cardiovascular Health Study. PREDICTORS Waist-to-hip ratio (WHR), body mass index (BMI). OUTCOMES & MEASUREMENTS Incident CKD defined as serum creatinine level increase greater than 0.4 mg/dL with baseline creatinine level of 1.4 mg/dL or less in men and 1.2 mg/dL or less in women and final creatinine level greater than these levels, and, in separate analyses, estimated glomerular filtration rate (eGFR) decrease of 15 mL/min/1.73 m(2) or greater with baseline eGFR of 60 mL/min/1.73 m(2) or greater and final eGFR less than 60 mL/min/1.73 m(2). Multivariable logistic regression to determine the association between WHR, BMI, and outcomes. Cox models to evaluate a secondary composite outcome of all-cause mortality and incident CKD. RESULTS Of 13,324 individuals, mean WHR was 0.96 in men and 0.89 in women and mean BMI was 27.2 kg/m(2) in both men and women. During 9.3 years, 300 patients (2.3%) in creatinine-based models and 710 patients (5.5%) in eGFR-based models developed CKD. In creatinine-based models, each SD increase in WHR was associated with increased risk of incident CKD (odds ratio, 1.22; 95% confidence interval [CI], 1.05 to 1.43) and the composite outcome (hazard ratio, 1.12; 95% CI, 1.06 to 1.18), whereas each SD increase in BMI was not associated with CKD (odds ratio, 1.05; 95% CI, 0.93 to 1.20) and appeared protective for the composite outcome (hazard ratio, 0.94; 95% CI, 0.90 to 0.99). Results of eGFR-based models were similar. LIMITATIONS Single measures of creatinine, no albuminuria data. CONCLUSIONS WHR, but not BMI, is associated with incident CKD and mortality. Assessment of CKD risk should use WHR rather than BMI as an anthropomorphic measure of obesity.
Locally Adaptive Optimization: Adaptive Seeding for Monotone Submodular Functions

The Adaptive Seeding problem is an algorithmic challenge motivated by influence maximization in social networks: One seeks to select among certain accessible nodes in a network, and then select, adaptively, among neighbors of those nodes as they become accessible in order to maximize a global objective function. More generally, adaptive seeding is a stochastic optimization framework where the choices in the first stage affect the realizations in the second stage, over which we aim to optimize. Our main result is a (1 -- 1/e)2-approximation for the adaptive seeding problem for any monotone submodular function. While adaptive policies are often approximated via non-adaptive policies, our algorithm is based on a novel method we call locally-adaptive policies. These policies combine a non-adaptive global structure, with local adaptive optimizations. This method enables the (1 -- 1/e)2-approximation for general monotone submodular functions and circumvents some of the impossibilities associated with non-adaptive policies. We also introduce a fundamental problem in submodular optimization that may be of independent interest: given a ground set of elements where every element appears with some small probability, find a set of expected size at most k that has the highest expected value over the realization of the elements. We show a surprising result: there are classes of monotone submodular functions (including coverage) that can be approximated almost optimally as the probability vanishes. For general monotone submodular functions we show via a reduction from P lanted -C lique that approximations for this problem are not likely to be obtainable. This optimization problem is an important tool for adaptive seeding via non-adaptive policies, and its hardness motivates the introduction of locally-adaptive policies we use in the main result.
Effect of NC100150 injection on the 1H NMR linewidth of human whole blood ex vivo: Dependency on blood oxygen tension

The linewidth of the 1H NMR signal (7.05 T) of human whole blood titrated with a superparamagnetic contrast agent (NC100150 injection) was evaluated at different blood oxygen tensions. In deoxygenated blood and low contrast agent concentrations, NC100150 injection caused a decrease in linewidth. After reaching a minimum, the linewidth increased as the concentration of NC100150 injection increased. At the concentration corresponding to the minimum linewidth, the magnetization of the extracellular space containing the NC100150 injection was equal to that of the paramagnetic (deoxygenated hemoglobin) intracellular space. The minimum linewidth is therefore consistent with a complete elimination of the local microscopic susceptibility effect, the major cause of linebroadening. Additionally, phantom studies were performed at 1.5 T, confirming that the contrast enhancement of NC100150 injection in blood is dependent on oxygen tension. The data suggest that NC100150 injection may be useful in differentiating vessels with varying relative oxygen tensions. Magn Reson Med 44:803–807, 2000. © 2000 Wiley‐Liss, Inc.
Liquid‐Like SiO2‐g‐PDMS Coatings on Wood Surfaces with Underwater Durability, Antifouling, Antismudge, and Self‐Healing Properties

Recent research on surfaces with special wettability has lead to the development of “liquid surfaces”, obtained through the immobilization of a lubricant liquid on a porous interface, or through the grafting of flexible polymer chains on smooth surfaces. The latter method to fabricate durable protective coatings on wood surfaces is adapted in the current work. The method is based on a first modification with a silicon oxide layer, followed by the grafting of polydimethylsiloxane (PDMS) chains. The obtained surfaces are hydrophobic, and are highly durable when compared to classical superhydrophobic coatings, in particular after prolonged immersion in water. A self‐healing ability, provided by the rearrangement of the PDMS chains after plasma treatment, is reported herein. Finally, the coatings have antismudge, antifouling, and antibacterial properties. With durable water repelling properties, quick self‐healing ability, antismudge, antifouling, and antibacterial properties, the durability of wood is increased. This research demonstrates the protection potential of liquid‐like polymer coatings on wood, a material that will play an essential role in the transition toward more sustainable societies.