Miracle-dz/UniFAR-FTUs huggingface dataset:
Machine learning unifies the modeling of materials and molecules

Statistical learning based on a local representation of atomic structures provides a universal model of chemical stability. Determining the stability of molecules and condensed phases is the cornerstone of atomistic modeling, underpinning our understanding of chemical and materials properties and transformations. We show that a machine-learning model, based on a local description of chemical environments and Bayesian statistical learning, provides a unified framework to predict atomic-scale properties. It captures the quantum mechanical effects governing the complex surface reconstructions of silicon, predicts the stability of different classes of molecules with chemical accuracy, and distinguishes active and inactive protein ligands with more than 99% reliability. The universality and the systematic nature of our framework provide new insight into the potential energy surface of materials and molecules.
A durable gigawatt class solid state pulsed power system

A unique all solid-state pulsed power system has been tested at the Naval Research Laboratory that produced 200 kV, 4.5 kA, and 300 ns pulses, continuously for more than 11,500,000 shots into a resistive load at a repetition rate of 10 pps. The Marx has an efficiency of 80% based on calorimetric measurements. This pulser is used to evaluate components and advance solid state designs for a next generation solid-state pulsed power system to drive an electron beam pumped KrF laser system for inertial fusion energy. The solid state pulser, designed and constructed by PLEX LLC, consists of a 12 stage Marx, coupled with a 3rd harmonic stage to sharpen the Marx output waveforms, a main magnetic switch, a compact pulse forming line used as a transit time isolator, and a resistive load. Each Marx stage uses an APP Model S33A compact high voltage switch that consists of 12 series connected thyristors. A life test on individual thyristors showed operation of >; 300 M shots at 20 Hz without failure.
Faultlines and Subgroups

Research on faultlines—hypothetical dividing lines splitting a team into homogeneous subgroups based on team members’ attributes—has produced several meta-analyses, reviews, and algorithms for faultline and subgroup detection. To help navigate this complexity, we summarize the current theories underlying faultline and subgroup research. We also compare the two most recent algorithms for computational faultline/subgroup detection, offer a guideline for choosing adequate algorithms, and recommend measure combinations for future research. We further review empirical faultlines and subgroup research and show that different contextual factors exhibit a strong influence on the effects of faultlines and subgroups. We discuss the need for further theorization on faultlines that does not rely on attribute salience, which considers the number of aligning attributes and the consequences of faultlines at the subgroup level. We conclude considering new potential applications of the faultline construct.
The Sexuality-Assemblage: Desire, Affect, Anti-Humanism

Two theoretical moves are required to resist the ‘humanist enticements’ associated with sexuality. Post-structuralism supplies the first, showing how the social produces culturally specific sexual knowledgeabilities. A second anti-humanist move is then needed to overturn anthropocentric privileging of the human body and subject as the locus of sexuality. In this paper we establish a language and landscape for a Deleuze-inspired anti-humanist sociology of sexuality that shifts the location of sexuality away from bodies and individuals. Sexuality in this view is an impersonal affective flow within assemblages of bodies, things, ideas and social institutions, which produces sexual (and other) capacities in bodies. Assemblages territorialize bodies' desire, setting limits on what it can do: this process determines the shape of sexuality, which is consequently both infinitely variable and typically highly restricted. We illustrate how this anti-humanist ontology may be applied to empirical data to explore sexuality-assemblages, and conclude by exploring the theoretical and methodological advantages and disadvantages of an anti-humanist assemblage approach to sexuality.
Commitment to organizations and occupations: Extension and test of a three-component conceptualization.

he authors tested the generalizability of J. P. Meyer and N. J. Allen's (1991) 3-component model of organizational commitment to the domain of occupational commitment. Measures of affective, continuance, and normative commitment to occupation were developed and used to test hypotheses concerning their differential relations with antecedent and consequence variables. Confirmatory factor analyses conducted on data collected from samples of student and registered nurses revealed that the 3 component measures of occupational commitment were distinguishable from one another and from measures of the 3 components of organizational commitment
Coding the circumstances of injury: ICD-10 a step forward or backwards?

The International Classification of Diseases (ICD) E codes are the most widely used coding frame for categorising the circumstances of injury and poisoning. In 1992 major revisions to the E codes were released. The aim of this paper was to consider whether the changes made are a step forward or backwards in terms of facilitating injury prevention. The approach taken was to reflect on some former injury prevention research needs and the challenges they presented using data coded according to ICD-9, and then to consider how, if at all, ICD-10 has addressed these difficulties. As with ICD-9, there are essentially two axes associated with each cause: intent and mechanism of injury, and these are captured by one code. This approach can have the unintended effect of hiding the significance of some mechanisms of injury. While there have been significant improvements in some areas, such as falls, in others, such as injuries due to firearms, ICD-10 has taken a step backward. In addition the failure to produce mutually exclusive codes presents problems for determining the incidence of downing events. A welcome addition are “optional” activity codes which enable the identification of work related and sport related injury for the first time. Nevertheless, the limited range of codes and absence of coding guides limits their utility. The revised place of occurrence codes do not represent a significant improvement on ICD-9 in that they are limited to 10, they are not mutually exclusive, and they do not adequately cover a range of specific places of occurrence. In summary, relative to its predecessor, ICD-10 represents a significant improvement in many areas. Unfortunately, it still falls far short of the mark for many injury prevention needs.
Business process costs of implementing “gold” and “green” open access in institutional and national contexts

As open access (OA) publication of research outputs becomes increasingly common and is mandated by institutions and research funders, it is important to understand different aspects of the costs involved. This paper provides an early review of administrative costs incurred by universities in making research outputs OA, either via publication in journals (“Gold” OA), involving payment of article‐processing charges (APCs), or via deposit in repositories (“Green” OA). Using data from 29 UK institutions, it finds that the administrative time, as well as the cost incurred by universities, to make an article OA using the Gold route is over 2.5 times higher than Green. Costs are then modeled at a national level using recent UK policy initiatives from Research Councils UK and the Higher Education Funding Councils' Research Excellence Framework as case studies. The study also demonstrates that the costs of complying with research funders' OA policies are considerably higher than where an OA publication is left entirely to authors' discretion. Key target areas for future efficiencies in the business processes are identified and potential cost savings calculated. The analysis is designed to inform ongoing policy development at the institutional and national levels.
Spherical layout and rendering methods for immersive graph visualization

While virtual reality has been researched in many ways for spatial and scientific visualizations, comparatively little has been explored for visualizations of more abstract kinds of data. In particular, stereoscopic and VR environments for graph visualization have only been applied as limited extensions to standard 2D techniques (e.g. using stereoscopy for highlighting). In this work, we explore a new, immersive approach for graph visualization, designed specifically for virtual reality environments.
Altered Cardiovascular Rhythmicity in Children Born Small for Gestational Age

Low birth weight is frequently associated with a disproportionately high incidence of cardiovascular disease, diabetes mellitus, and kidney disease in adulthood. Epidemiological studies have identified an inverse association between low birth weight or being small for gestational age and hypertension in adulthood. We hypothesized that children born with low birth weight might have altered circadian and ultradian cardiovascular rhythmicity independent of the prevailing blood pressure level. Twenty-four–hour ambulatory blood pressure and heart rate rhythmicity was prospectively evaluated by Fourier analysis in a cohort of healthy children born with low birth weight and compared with normative pediatric data. Seventy-five children born small for gestational age (mean age, 8.1±2.2 years) and 139 controls matched for age and sex were investigated. In addition to increased 24-hour, daytime, and especially nighttime blood pressure levels (P<0.05), children born small for gestational age exhibited blunted circadian (24-hour) and ultradian (12-, 8-, and 6-hour) blood pressure rhythmicity (P<0.05). In a multivariate analysis including children born with low birth weight and controls, being born with low birth weight independently influenced ultradian blood pressure rhythmicity, whereas in a multivariate analysis including children born with low birth weight only, circadian and ultradian rhythms were independently influenced by catch-up growth, gestational age, and blood pressure level. This study demonstrates blunted circadian and ultradian cardiovascular rhythmicity in prepubertal children born small for gestational age, independent from the presence of arterial hypertension. Circadian and ultradian rhythms may be sensitive indicators for detecting subtle early abnormalities of cardiovascular regulation.
c-KIT messenger RNA and protein expression and mutations in canine cutaneous mast cell tumors

Cutaneous mast cell tumors (MCTs) are among the most common neoplasms in dogs and show a highly variable biologic behavior. Histological grading, cell proliferation markers, and KIT immunohistochemistry are typically used to predict post-surgical prognosis. In the present study, c-KIT messenger RNA (mRNA) expression was measured in canine MCTs and its relationship with tumor grade, immunohistochemical staining pattern, post-surgical prognosis, and mutations was investigated. A significant increase of c-KIT mRNA was observed in MCTs versus healthy skin and surgical margins. Mutations were observed in 8.3% of cases. The KIT staining pattern was investigated for both grading systems. In particular, staining pattern III was associated with grade II (G2) and G3 MCTs, while staining patterns I and II were associated with G1 and G2 MCTs. Considering the 2-tier histological grading, the high grade was mainly associated with pattern III (71%) while the low grade was associated with patterns II (70%) and I (28%). A weak association between the KIT staining pattern and outcome was also observed. The results obtained suggest that c-KIT mRNA is overexpressed in canine MCT, although the fold variations were not associated with the protein localization or complementary DNA mutations. These observations suggested that the 3 events were independent. The histological grading and the KIT staining pattern have prognostic value as previously published. Staining pattern I could be especially helpful in predicting a good prognosis of G2 MCTs. Sequence mutations were not necessarily suggestive of a worse prognosis, but might be useful in choosing a chemotherapy protocol.
Cognitive functioning after pallidotomy for refractory Parkinson’s disease

BACKGROUND Earlier approaches to pallidotomy for refractory Parkinson’s disease had significant complication rates. More recent approaches show fewer complications, but the effect of pallidotomy on cognition is unclear. The current study was conducted to examine the neuropsychological effects of unilateral pallidotomy. METHODS Neuropsychological testing was performed on patients with medically refractory, predominantly unilateral Parkinson’s disease at baseline and after unilateral ventral pallidotomy (n=28) or after an equivalent period without surgery in control patients (n=10). RESULTS Pallidotomy patients showed no significant changes from baseline to retesting relative to the control group for any measure. Across all of the tests administered, only five of the surgery patients showed a significant decline, and of these five none declined on more than one test. Depression did not relate to preoperative or postoperative cognition. The pallidotomy group showed a significant improvement in motor functioning and activities of daily living whereas the control group did not. These measures were not associated with the neuropsychological test scores at baseline or retest. CONCLUSIONS Stereotactic unilateral ventral pallidotomy does not seem to produce dramatic cognitive declines in most patients.
Apolipoprotein E Is a Putative Autocrine Regulator of the Rat Ovarian Theca Cell Compartment

Abstract Apolipoprotein (apo) E inhibits androgen production by ovarian theca cells. We found that apo E, as a synthetic peptide mimicked the full-size protein, induced theca and interstitial cell (TIC) apoptosis indicated by pyknotic cell morphology, increased DNA end-labeling (TUNEL), and DNA ladders. None of the low-density lipoprotein (LDL) receptor superfamily members were involved because the universal antagonist of these receptors, receptor-associated protein (RAP), did not block apo E-induced apoptosis. Furthermore, several apo E synthetic peptides that do not bind the LDL receptor did induce TIC apoptosis. Similar to apo E, apoptogenic agents such as ceramide and LY 294002, a phosphatidylinositol (PI) 3-kinase inhibitor, induced apoptosis and suppressed androstenedione production. However, apoptosis alone was not responsible for apo E suppression of androstenedione production because both insulin and IGF-I prevented apo E-induced apoptosis, but neither restored androstenedione production. Theca cells of atretic follicles express the greatest apo E mRNA, and here we show that cultured TIC produce apo E. When considered with the observation of TUNEL-positive theca cells in atretic follicles these results support our hypothesis that intraovarian apo E controls theca cell production of androgen as well as limiting the size of the theca cell compartment.
Does sperm morphology affect the outcome of intrauterine insemination in patients with normal sperm concentration and motility?

The aim of this study was to assess the correlation of sperm morphology with the intrauterine insemination (IUI) outcome in patients with normal sperm concentration and motility. About 412 couples who underwent 908 IUI cycles were involved in the present study. A total of 110 clinical pregnancies were achieved with a pregnancy rate of 12.11% per cycle. The pregnancy rates per cycle were 7.60%, 12.67%, 13.62% and 13.13% in patients with <5%, 5–9%, 10–14% and >14% normal forms, respectively. The lowest pregnancy rate (7.60%) was obtained in the group with normal forms below 5%. However, this rate was not significantly different from other subgroups. Moreover, no pregnancies occurred in women >35 years old with normal sperm forms below 5%, in comparison with that in other subgroups of the same age. For women younger than 35 years old, no significant difference in pregnancy rate was observed in terms of different level of morphologically normal sperm. Our results show that for patients with normal sperm concentration and motility, IUI is recommended for first‐line treatment when the woman is younger than 35 years, or morphologically normal sperm is ≥5%. IVF/ICSI should be performed when the normal forms are <5% and female age is >35 years.
Pulsewidth-Modulated $Z$-Source Neutral-Point-Clamped Inverter

This paper presents the careful integration of a newly proposed Z-source topological concept to the basic neutral-point-clamped (NPC) inverter topology for designing a three-level inverter with both voltage-buck and voltage-boost capabilities. The designed Z-source NPC inverter uses two unique X-shaped inductance-capacitance (LC) impedance networks that are connected between two isolated dc input power sources and its inverter circuitry for boosting its AC output voltage. Through the design of an appropriate pulsewidth-modulation (PWM) algorithm, the two impedance networks can be short-circuited sequentially (without shooting through the inverter full DC link) for implementing the ldquonearest-three-vectorrdquo modulation principle with minimized harmonic distortion and device commutations per half carrier cycle while performing voltage boosting. With only a slight modification to the inverter PWM algorithm and by short-circuiting the two impedance networks simultaneously, the designed NPC inverter, with no requirement for deadtime delay, can also be operated with a completely eliminated common-mode voltage. Implementation wise, a detailed vectorial analysis interestingly shows that the same generic set of carrier-based modulation expressions can be used for controlling the -source two-level inverter and NPC inverter with and without reduced common-mode switching. All findings presented in this paper have been confirmed in simulation and experimentally using an implemented laboratory prototype.
The expatriate-creativity hypothesis: A longitudinal field test

While prior research suggests that the cognitive changes triggered by cross-cultural experiences can enhance an individual’s creative-thinking abilities, this is yet to be verified through empirical field research. We draw on schema theory, and the principle of psychological dissonance experienced during cultural adaptation, to argue that expatriates undergo wholesale cognitive changes that can lead to enhanced creative-thinking abilities. We test this hypothesis by measuring changes in the creative-thinking abilities of a sample of expatriates over the first 12 months of their placement. When compared with a control group of non-expatriates, the expatriates showed significant increases in overall creative-thinking abilities and cognitive flexibility, although not originality, elaboration, or ideational fluency.
‘Two Pains Together’: Patient Perspectives on Psychological Aspects of Chronic Pain while Living with HIV

Objective Chronic pain is common in HIV-infected individuals. Understanding HIV-infected patients’ chronic pain experience not just from a biological, but also from a psychological perspective, is a critical first step toward improving care for this population. Our objective was to explore HIV-infected patients’ perspectives on psychological aspects of chronic pain using in-depth qualitative interviews. Methods Investigators engaged in an iterative process of independent and group coding until theme saturation was reached. Results Of the 25 patients with chronic pain interviewed, 20 were male, 15 were younger than age 50, and 15 were African-American. Key themes that emerged included the close relationship between mood and pain; mood and pain in the context of living with HIV; use of alcohol/drugs to self-medicate for pain; and the challenge of receiving prescription pain medications while dealing with substance use disorders. Conclusions The results suggest that psychological approaches to chronic pain treatment may be well received by HIV-infected patients.
A study of users’ performance and satisfaction with the Web of Science IR interface

This paper reports on an empirical study of users’ performance and satisfaction with the Web of Science interface. Two different search groups (novice and experienced) participated in the study. They carried out seven search tasks and their performance was recorded through transaction logging and computer screen recording. Data were captured on the time taken, search terms used, success score and error rates. After completion of search tasks, they completed a questionnaire on their satisfaction with the interface. The performance data showed that overall experienced users performed better than the novice group. Differences were significant in success score and error rates between the groups. Performance differences also existed on factors such as gender and previous online search training. Experienced female searchers performed best in terms of success score and error rates whereas the novice male group performed worst. Untrained users were more successful and made fewer errors than the trained group. Participants held neither highly positive nor highly negative perceptions about the Web of Science interface. Novice searchers were significantly more satisfied with the interface than the experienced group. Participants also noted both positive and negative features in the interface. This information could be used to redesign the present Web of Science interface.
What's in a Title? The Ms. Stereotype and Images of Women's Titles of Address

The hypothesis that the title Ms. elicits a stereotype was tested in two separate experiments. In both cases, university students of both sexes were presented with a brief description of a stimulus person whose title of address was varied (i.e., Ms., Mrs., Miss, or Mr.). In Experiment I, subjects conveyed their impressions on semantic differential ratings and life outcome ratings. Experiment II employed a larger pool of semantic differential ratings and explored the impact of the Ms. stimulus person's marital status and the female respondents' attitude toward women on the Ms. stereotype. The two experiments were consistent in showing that a woman who prefers the title Ms. gives the impression of being more achievement oriented, socially assertive and dynamic, but less interpersonally warm, relative to her counterparts with traditional titles of address. Some implications of the Ms. stereotype were discussed.
Emerging determinants of dementia

markdownabstractAbstract The aim of this thesis was two-fold. On the one hand, I wanted to explore the impact of known risk factors on dementia and on the other hand, I aimed to identify novel risk factors. Chapter 2 focuses on the impact of established risk factors of dementia. In Chapter 3, I explore several emerging cardiovascular and metabolic factors. In Chapter 4, I discuss the effect of several behavioral and emotional factors on the risk of dementia. In Chapter 5, I summarize the main findings of this thesis, discuss methodological issues concerning the studies described in this thesis and give potential implications for clinical practice and suggestions for further research.