Miracle-dz/UniFAR-FTUs huggingface dataset:
Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regression

We introduce a class of partial atomic charge assignment method that provides ab initio quality description of the electrostatics of bioorganic molecules. The method uses a set of models that neither have a fixed functional form nor require a fixed set of parameters, and therefore are capable of capturing the complexities of the charge distribution in great detail. Random Forest regression is used to build separate charge models for elements H, C, N, O, F, S, and Cl, using training data consisting of partial charges along with a description of their surrounding chemical environments; training set charges are generated by fitting to the b3lyp/6‐31G* electrostatic potential (ESP) and are subsequently refined to improve consistency and transferability of the charge assignments. Using a set of 210 neutral, small organic molecules, the absolute hydration free energy calculated using these charges in conjunction with Generalized Born solvation model shows a low mean unsigned error, close to 1 kcal/mol, from the experimental data. Using another large and independent test set of chemically diverse organic molecules, the method is shown to accurately reproduce charge‐dependent observables—ESP and dipole moment—from ab initio calculations. The method presented here automatically provides an estimate of potential errors in the charge assignment, enabling systematic improvement of these models using additional data. This work has implications not only for the future development of charge models but also in developing methods to describe many other chemical properties that require accurate representation of the electronic structure of the system. © 2013 Wiley Periodicals, Inc.
Multipath routing for mmWave WMN backhaul

Static Wireless Mesh Networks (WMN) based on high capacity pencil-beam millimeter wave (mmWave) links offer an attractive solution for small cell backhauling in 5G networks. However, the delay targets in 5G are such that it is quite challenging to develop adequate link scheduling and routing mechanisms. Furthermore, the susceptibility of mmWave radio links to adverse weather conditions and other obstructions in the line-of-sight line makes it necessary that routing is able to cope with frequent link degradations and failures. We propose an approach that divides the problem into two parts - finding first a suitable set of so called primary paths and then optimizing the link schedules for those paths. In this paper, we present a routing algorithm that produces the required primary paths and several backup paths for all source-destination pairs. Furthermore, we describe a hierarchical fault recovery system that includes various protection and restoration methods that are acting in different time scales to ensure fast reaction to failures and then optimal adaptation to the changed situation.
The relationship between classroom assessment and undergraduates' learning within Chinese higher education system

Although assessment and improvement of student performance is the focus of much research around the world, investigation of this topic is rare in Chinese higher education. The present study is the first to explore the relationship between classroom assessment and student learning in Chinese higher education institutions based on the data from Chinese College Student Survey (CCSS) 2011. First, the study describes how undergraduates experience and evaluate assessment carried out at the curriculum level. Second, the study investigates whether a structural model of classroom assessment on student learning represents the national data of CCSS. Third, the study explores the relationship between classroom assessment and undergraduates' learning process and outcome. The results suggest that the assessment characterized by communication and conversation between academic staff/faculty and students has larger effect on student learning than the assessment without communication and conversation. The major messages for Chinese higher education are the importance of making examinations part of rather than the end of learning, the importance of integrating paper/report writing into learning, and the importance of providing meaningful and timely feedback to students about their assessment tasks. Perhaps most importantly overall is the need for better communication between faculty and students.
Carrier‐Sense Multiple Access (CSMA) Protocols

Carrier-Sense Multiple Access protocols have found wide application in the deployment of Local Area Networks. In this article we present the basic principles or operation of these protocols. We start by examining the ALOHA system, the precursor of CSMA protocols. We proceed with the presentation of the variants, CSMA, CSMA/CD, that are used for wired communication, and CSMA/CA used for wireless communication. Keywords: ALOHA; CSMA; CSMA/CD; CSMA/CA; multiple-access protocols; local area networks; LAN; wireless LAN; WLAN
Time-domain oversampled lapped transforms: theory, structure, and application in image coding

This paper generalizes time-domain lapped transforms (TDLTs) proposed by Tran et al. to oversampled systems, thus leading to time-domain oversampled lapped transforms (TDOLTs). These new transforms correspond to a subclass of oversampled linear-phase perfect reconstruction filterbanks (OLPPRFBs), which can be implemented by adding a prefilter before the discrete cosine transform (DCT) and a post-filter after the inverse discrete cosine transform (IDCT). Structures of the pre- and post-filters are developed, and the frame-theoretic properties of TDOLTs are analyzed. A new parameterization of lattice matrices through the Givens-QR factorization is proposed for unconstrained optimization. Comparisons with other parameterization methods are also included. Several design examples, along with some image coding results, are presented to demonstrate the validity of the theory and the potential of TDOLTs in image coding, especially in error-resilient coding.
Bimanual Haptic Simulator for Medical Training: System Architecture and Performance Measurements

In this paper we present a simulator for two-handed haptic interaction. As an application example, we chose a medical scenario that requires simultaneous interaction with a hand and a needle on a simulated patient. The system combines bimanual haptic interaction with a physics-based soft tissue simulation. To our knowledge the combination of finite element methods for the simulation of deformable objects with haptic rendering is seldom addressed, especially with two haptic devices in a non-trivial scenario. Challenges are to find a balance between real-time constraints and high computational demands for fidelity in simulation and to synchronize data between system components. The system has been successfully implemented and tested on two different hardware platforms: one mobile on a laptop and another stationary on a semi-immersive VR system. These two platforms have been chosen to demonstrate scaleability in terms of fidelity and costs. To compare performance and estimate latency, we measured timings of update loops and logged event-based timings of several components in the software.
Quantification of spinning® bike performance during a standard 50-minute class

Abstract Spinning is a type of indoor fitness activity performed on stationary bikes by participants who pedal together to the rhythm of music and the motivating words of an instructor. Despite worldwide popularity of this type of recreational activity, to date there have been few, mainly non-scientific, studies of the impact of spinning on metabolic, respiratory, and cardiovascular functions. The main aim of this study was to evaluate a number of metabolic and cardiovascular variables during a standard 50-min class performed by Spinning® instructors of both sexes: six males (age 30 ± 4.8 years, body mass index 24 ± 2.5 kg · m−2; mean ± s) and six females (age 34 ± 6.3 years, body mass index 21 ± 1.9 kg · m−2). The mean power output, heart rate, and oxygen uptake during the performance were 120 ± 4 W, 136 ± 13 beats · min−1, and 32.8 ± 5.4 ml · kg−1 · min−1 respectively for males, and 73 ± 43 W, 143 ± 25 beats · min−1, and 30 ± 9.9 ml · kg−1 · min−1 respectively for females. Analysis of individual performances showed that they were compatible with physical exercise that ranged from moderate-to-heavy to very heavy, the latter conditions prevailing. The results show that this type of fitness activity has a high impact on cardiovascular function and suggest that it is not suitable for unfit or sedentary individuals, especially the middle aged or elderly, who are willing to begin a recreational physical activity programme.
Biliary Microbiota, Gallstone Disease and Infection with Opisthorchis felineus

Background There is increasing interest in the microbiome of the hepatobiliary system. This study investigated the influence of infection with the fish-borne liver fluke, Opisthorchis felineus on the biliary microbiome of residents of the Tomsk region of western Siberia. Methodology/Principal Findings Samples of bile were provided by 56 study participants, half of who were infected with O. felineus, and all of who were diagnosed with gallstone disease. The microbiota of the bile was investigated using high throughput, Illumina-based sequencing targeting the prokaryotic 16S rRNA gene. About 2,797, discrete phylotypes of prokaryotes were detected. At the level of phylum, bile from participants with opisthorchiasis showed greater numbers of Synergistetes, Spirochaetes, Planctomycetes, TM7 and Verrucomicrobia. Numbers of > 20 phylotypes differed in bile of the O. felineus-infected compared to non-infected participants, including presence of species of the genera Mycoplana, Cellulosimicrobium, Microlunatus and Phycicoccus, and the Archaeans genus, Halogeometricum, and increased numbers of Selenomonas, Bacteroides, Rothia, Leptotrichia, Lactobacillus, Treponema and Klebsiella. Conclusions/Significance Overall, infection with the liver fluke O. felineus modified the biliary microbiome, increasing abundance of bacterial and archaeal phylotypes.
Onboard condition monitoring of solder fatigue in IGBT power modules

This paper proposes a novel on-board condition monitoring of the aging of solder layers in IGBTs for electric vehicle applications. The diagnostic technique makes use of the chip itself as a temperature sensor while current sensors are already in place for control purposes. An auxiliary power supply unit which can be created from the 12V battery and an in situ data-logger circuit is developed for condition monitoring. The novel aspect of the proposed technique relates to monitoring IGBTs in situ when the electric vehicle is operating during stop-and-go traffic conditions or at routine services. The accelerated aging tests are performed on the test vehicles and the condition monitoring system is validated using simulation and thermo-electrical experimentation. The thermal performance of the thermal resistance/impedance and junction temperature of the IGBTs demonstrates the effectiveness of the proposed technique for IGBT health monitoring.
Trends in European humor research: toward a text model

This paper presents and briefly discusses some trends in recent European communication-oriented humor research. Starting from analyses of puns and the Greimasian "isotopic" model, through bisociative theories andsemiotic analyses, up to textualproposals, a tendency to include "pragmatic" elements in the realm of the models is individuated and compared with Raskin's script theory. Two different levels of analysis are individuated: a "cognitive" level, which deals with the general cognitive processes that elicit humor, and a "linguistic" (or "semiotic") level, which deals with the means with which the humorous effect is achieved. Further evidence for the use of a pragmatic model (or a text model, according to European terminology) isfound in "second-degree humor", a particular kind of meta-humor based on the knowledge of scripts for humorous situations. This paper has two main goals. The first is to give a rapid, but hopefully not superficial, survey of some tendencies in language-based European humor research. The second is to show that these tendencies lead to the necessity of introducing a text theory to deal with humorous texts. Inevitably inherent in such work are two main flaws: the exclusion of some relevant contributions and the lack of precision in the use of technical terms or in the description of the particular methodological tool that each author is using. For the latter, I hope that the introduction of some contributions to the study of humor unfamiliar to a non-European reader can be regarded äs partial justification. If I have overlooked some such contributions, I would of course greatly appreciate hearing about them. Humor 1-4 (1988), 349-369. 0933-1719/88/0001-0349 $2.00 © Mouton de Gruyter, Berlin
Coaching experience: Examining its role in coaches’ decision making

Abstract Although the decision‐making component of coaching expertise is widely recognized, empirical research on coaches’ decision making is still scant. In this paper, we attempted to expand the knowledge base by examining the relationship between coaches’ decision making and experience through a secondary analysis of empirical data from a telephone survey of gymnastics coaches. In a mixed methods design, 64 coaches provided numerical and verbal responses to hypothetical scenarios about an injured athlete's participation in competition. Results were analyzed by level of experience (1–5, 6–10, and 10+ years of experience). The findings indicated differences in both the amount and nature of information attended to by coaches with differing levels of experience—generally corroborating the cognitive novice‐expert literature while simultaneously providing an illustration of the way in which expertise‐related increases in cognitive complexity are expressed in coaches’ decision making about a specific coaching problem
Benefits of mentoring African‐American men

Purpose – The aim of this study was to investigate the relationship between mentoring, job satisfaction and organizational commitment among African‐American males.Design/methodology/approach – An online questionnaire was completed by 359 African‐American males in a business setting.Findings – Job satisfaction and organizational commitment were higher for those who were being mentored versus those who were not. The multiple regression results suggested mentoring was a statistically significant predictor of job satisfaction and organizational commitment. Further, the relation between mentoring and organizational commitment was mediated by job satisfaction.Research limitations/implications – Current organizational research is limited, in that it tends to focus on majority culture where findings can be inappropriately generalized to minority groups. Future mentoring research should include more minorities that can provide a new window for interpreting the contributions of minorities to organizational competit.
Differential associations between white blood cell counts and fatigue in young and older adults

Background and aims: The aims of this exploratory study were to study whether fatigue might be related to the cellular immune system by 1) analysing if the number of white blood cell subsets are related to fatigue and 2) if possible relationships vary in younger and older community-dwelling individuals. Methods: The participants were recruited from nine general practitioners in Aarhus County, Denmark and included 196 individuals aged 20–35 years and 314 individuals aged 70–85 years. The white blood cell counts included number of total leukocytes, lymphocytes, monocytes, neutrophils, eosinophils, and basophils. General fatigue was measured by a question from the SF-12 Vitality-Scale and mobility-related fatigue by the Avlund Mob-T Scale. Results: Total number of lymphocytes was associated with fatigue in the old sample, both in the crude and adjusted analyses. Total number of leukocytes and netrophils were associated with fatigue in both age groups in the crude analyses. In the old sample the estimates were attenuated to non-significance when adjusting for physical activity and disability. In the young sample the estimates stayed statistically significant in the fully adjusted analyses regarding number of neutrophils, while the associations between fatigue and number of leukocytes were attenuated to non-significance when adjusting for depressive mood. Conclusion: Total number of leukocytes, lymphocytes and neutrophils were associated with fatigue in both age groups, while the explanatory factors for the associations differed by age group, in that the associations were partly explained by physical activity and disability in the old sample and partly by depressive mood in the young sample. The findings provide initial insight into the potential role of leukocyte, neutrophil and lymphocyte counts in the development of fatigue.
Optimal Denial-of-Service attack scheduling against linear quadratic Gaussian control

Recently a flood of literature concerned on the security issues of wireless networked control system. However, it is still lack of investigation on how the attacker should optimize its attack schedule in order to maximize the effect on the system performance due to the insufficiency of energy at the attacker side. This paper fills this gap from the aspect of control system performance. Especially, this paper investigates the optimal jamming attack which maximizes the linear quadratic Gaussian control cost function under energy constraint. After analyzing the properties of the cost function under an arbitrary attack schedule, we derive the optimal jamming attack schedule and the corresponding cost function. System stability under this optimal attack schedule is also considered. Different examples are provided to demonstrate the effectiveness of the proposed optimal jamming schedule.
Scanning heterodyne interferometer setup for the time-resolved thermal and free-carrier mapping in semiconductor devices

An automated scanning interferometer setup for time resolved measurement of thermal and free carrier distribution in semiconductor devices during short stress pulses is presented. The semiconductor device is probed via the thermal and free carrier induced changes in the semiconductor refractive index using a heterodyne interferometer. The setup integrates device stressing facilities, data acquisition and laser beam scanning. The time and space resolutions are 3 ns and 1.5 /spl mu/m, respectively. Different modes of interferometer configurations are discussed with respect to their application. A program for the extraction of the optical phase shift and calculation of the power dissipation density from the optical signal is also presented. The error due to measurement accuracy, as well as that introduced by the data post processing, is estimated.
Role of Transporters in the Disposition of the Selective Phosphodiesterase-4 Inhibitor (+)-2-[4-({[2-(Benzo[1,3]dioxol-5-yloxy)-pyridine-3-carbonyl]-amino}-methyl)-3-fluoro-phenoxy]-propionic Acid in Rat and Human

The role of transporters in the disposition of (+)-2-[4-({[2-(benzo[1,3]dioxol-5-yloxy)-pyridine-3-carbonyl]-amino}-methyl)-3-fluoro-phenoxy]-propionic acid (CP-671,305), an orally active inhibitor of phosphodiesterase-4, was examined. In bile duct-exteriorized rats, a 7.4-fold decrease in the half-life of CP-671,305 was observed, implicating enterohepatic recirculation. Statistically significant differences in CP-671,305 pharmacokinetics (clearance and area under the curve) were discernible in cyclosporin A- or rifampicin-pretreated rats. Considering that cyclosporin A and rifampicin inhibit multiple uptake/efflux transporters, the interactions of CP-671,305 with major human hepatic drug transporters, multidrug resistance protein 1 (MDR1), multidrug resistance-associated protein 2 (MRP2), breast cancer resistant protein (BCRP), and organic anion-transporting polypeptide (OATPs) were evaluated in vitro. CP-671,305 was identified as a substrate of MRP2 and BCRP, but not MDR1. CP-671,305 was a substrate of human OATP2B1 with a high affinity (Km = 4 μM) but not a substrate for human OATP1B1 or OATP1B3. Consistent with these results, examination of hepatobiliary transport of CP-671,305 in hepatocytes indicated active uptake followed by efflux into bile canaliculi. Upon examination as a substrate for major rat hepatic Oatps, CP-671,305 displayed high affinity (Km = 12 μM) for Oatp1a4. The role of rat Mrp2 in the biliary excretion was also examined in Mrp2-deficient rats. The observations that CP-671,305 pharmacokinetics were largely unaltered suggested that compromised biliary clearance of CP-671,305 was compensated by increased urinary clearance. Overall, these studies suggest that hepatic transporters play an important role in the disposition and clearance of CP-671,305 in rat and human, and as such, these studies should aid in the design of clinical drug-drug interaction studies.
On Dynamical Properties of Neural Networks

A t ransform is introduced that maps cellular automata and discrete neural networks to dynamical systems on the unit interval. This transform is a topological conjugacy except at countably many points. In many cases, it gives rise to continuous full conjugates , in which case the transform preserves entropy. The transform also allows transfer of many dynamical properties of continuous systems to a large class of infinite discrete neural networks (including cellular automat a) . For instance, it is proved th at the network dynamics of very simple classes of neural networks, even with highly symmetric architectures, have chaotic regions of evolut ion (in the sense of existence of scrambled sets and configurat ions of arbitrarily large periods). These results raise the possibility of fully modeling parallel computability on real-valued dynamical systems by discrete neural networks.
Semi-supervised Feature Selection via Spectral Analysis

Feature selection is an important task in effective data mining. A new challenge to feature selection is the socalled “small labeled-sample problem” in which labeled data is small and unlabeled data is large. The paucity of labeled instances provides insufficient information about the structure of the target concept, and can cause supervised feature selection algorithms to fail. Unsupervised feature selection algorithms can work without labeled data. However, these algorithms ignore label information, which may lead to performance deterioration. In this work, we propose to use both (small) labeled and (large) unlabeled data in feature selection, which is a topic has not yet been addressed in feature selection research. We present a semi-supervised feature selection algorithm based on spectral analysis. The algorithm exploits both labeled and unlabeled data through a regularization framework, which provides an effective way to address the “small labeled-sample” problem. Experimental results demonstrated the efficacy of our approach and confirmed that small labeled samples can help feature selection with unlabeled data. Keyword: Feature Selection, Semi-supervised Learning, Machine Learning, Spectral Analysis