Miracle-dz/UniFAR-FTUs huggingface dataset:
Analytical energy gradient for the reference interaction site model multiconfigurational self‐consistent‐field method: Application to 1,2‐difluoroethylene in aqueous solution

We have reformulated the reference interaction site model self‐consistent‐field (RISM‐SCF) method to calculate the molecular properties of solute in solutions. The key feature is to introduce the Helmholtz free energy given as a sum of the solute electronic energy estimated by ab initio molecular orbital (MO) methods and the hypernetted‐chain (HNC) excess chemical potential of solvation for the extended reference interaction site model (XRISM) method. The variational conditions for the multiconfigurational self‐consistent‐field (MCSCF) wave functions were derived. It was also shown that, in the case of the Hartree–Fock (HF) method, the present expression gives the same Fock matrix defined previously. Moreover the expression for first derivatives of the free energy with respect to the solute nuclear coordinates were obtained. Sample calculations for the chemical equilibrium of cis‐ and trans‐isomers of 1,2‐difluoroethylene are presented. With the use of analytical energy gradients for the MCSCF and HF meth.
A Multiobjective Approach Applied to the Power System Reconfiguration Problem

This paper presents an efficient methodology based on Graph Theory for imposing the radial topology constraint in unfeasible solutions that appear in Evolutionary Algorithms during the evolution of the optimal solution in Distribution Network Reconfiguration. To reach a better computational time, this paper also presents an effective Backward-Forward method to solve power flow in radial DS (RDS). The algorithm developed was tested in distribution systems With the well-known switch reduction problem to achieve a lower number of active power losses.
Semantic RGB-D SLAM for Rescue Robot Navigation

In this paper, we propose a semantic simultaneous localization and mapping (SLAM) framework for rescue robots, and report its use in navigation tasks. Our framework can generate not only geometric maps in the form of dense point-clouds but also corresponding point-wise semantic labels generated by a semantic segmentation convolutional neural network (CNN). The semantic segmentation CNN is trained using our RGB-D dataset of the RoboCup Rescue-Robot-League (RRL) competition environment. With the help of semantic information, the rescue robot can identify different types of terrains in a complex environment, so as to avoid specific obstacles or to choose routes with better traversability. To reduce the segmentation noise, our approach utilizes depth images to perform filtering on the segmentation results of each frame. The overall semantic map is then further improved in the point-cloud voxels. By accumulating results of multiple frames in the voxels, semantic maps with consistent semantic labels are obtained. To show the advantage of having a semantic map of the environment, we report a case study of how the semantic map can be utilized in a navigation task to reduce the arrival time while ensuring safety. The experimental result shows that our semantic SLAM framework is capable of generating a dense semantic map for the complex RRL competition environment, with which the arrival time of the navigation time is effectively reduced.
Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge

A thorough study on the nature of Mulliken population analysis (MPA) based condensed Fukui function (FF) indices has been performed. It is claimed analytically that nothing can be predicted about the sign of condensed FF indices, even when evaluated by using very small fractional molecular charge (i.e., approximately following the analytical definition of FF indices). The corresponding numerical demonstrations on different chemical systems confirm our claim.
6Li and 7Li MAS NMR Studies on Fast Ionic Conducting Spinel-Type Li2MgCl4, Li2–xCuxMgCl4, Li2–xNaxMgCl4, and Li2ZnCl4

Abstract 6 Li and 7 Li MAS NMR spectra including 1D-EXSY (exchange spectroscopy) and inversion recovery experiments of fast ionic conducting Li 2 MgCl 4 , Li 2– x Cu x MgCl 4 , Li 2– x Na x MgCl 4 , and Li 2 ZnCl 4 have been recorded and discussed with respect to the dynamics and local structure of the lithium ions. The chemical shifts, intensities, and half-widths of the Li MAS NMR signals of the inverse spinel-type solid solutions Li 2– x M I x MgCl 4 ( M I =Cu, Na) with the copper ions solely at tetrahedral sites and sodium ions at octahedral sites and the normal spinel-type zinc compound, respectively, confirm the assignment of the low-field signal to Li tet of inverse spinel-type Li 2 MgCl 4 and the high-field signal to Lioct as proposed by Nagel et al. (2000). In contrast to spinel-type Li 2–2 x Mg 1+ x Cl 4 solid solutions with clustering of the vacancies and Mg 2+ ions, the Cu + and Na + ions are randomly distributed on the tetrahedral and octahedral sites, respectively. The activation energies due to the various dynamic processes of the lithium ions in inverse spinel-type chlorides obtained by the NMR experiments are E a =6.6–6.9 and Δ G * >79 KJ mol −1 (in addition to 23, 29, and 75 kJmol–1 obtained by other techniques), respectively. The largest activation energy of >79 KJ mol −1 corresponds to hopping exchange processes of Li ions between the tetrahedral 8 a sites and the octahedral 16 d sites. The smallest value of 6.6–6.9 KJ mol −1 , which was derived from the temperature dependence of both the spin-lattice relaxation times T 1 and the correlation times τ C of Li tet , reveals a dynamic process for the Li tet ions inside the tetrahedral voids of the structure, probably between fourfold 32 e split sites around the tetrahedral 8 a site.
Simulation of the AlGaAs/GaAs laser thyristor turn-on dynamics using energy-balance model

The laser generation and the current dynamics in high-power laser-thyristor is studied using drift-diffusion and energy-balance models. It is observed that the drift-diffusion model significantly overestimates the contribution of impact ionization process in a narrow heterojunction electric field region. The use of the energy-balance model allows us to obtain the simulated laser-thyristor dynamics close to the experimental one.
Effect of Direct Fluorination on Tracking and Erosion Resistance of Liquid Silicone Rubber

Aiming to improve the tracking and erosion resistance of the addition-cure liquid silicone rubber (LSR) without using alumina trihydrate, LSR samples with different mass fractions of fumed silica were prepared. The tracking and erosion resistance of all the samples was evaluated by the Inclined-Plane Test. The test results showed that increasing the mass fraction of fumed silica can improve the tracking and erosion resistance. The test results further showed that direct fluorination played a very important role in the improvement in tracking and erosion resistance, and the sample containing 18 phr fumed silica is able to meet the outdoor application requirements after the fluorination.
Effects of Augmented Content’s Placement and Size on User’s Search Experience in Extended Displays

Using an augmented reality head-mounted display(HMD) to extend the display of smartphone could open up new user interface solutions, benefiting users with an increased screen real-estate and visualizations that leverage each device’s capabilities. Some previous works have explored the viability of extended displays, but knowledge regarding considerable design factors and constraints for such displays is still very limited. In our work, we conducted an exploratory study to investigate how different properties of augmented content in extended displays affect the user’s task performance and subjective workload in an image comparison task. Through an experiment with 24 participants, we compared four augmented content placements (top, right, left, and bottom) and two augmented content sizes (small and large). The study results demonstrated that there are significant effects of both placement and size of augmented content on task performance and subjective workload. Based on the findings of our study, we propose some recommendations for the future design of extended displays.
Functional Connectivity for Motor Imaginary Recognition in Brain-computer Interface

Most brain-computer interfaces (BCIs) utilize univariate features (i.e., power spectrum or amplitude) for motor imagery (MI) pattern recognition, while less attention has been paid on multivariate analysis that considers information flow between various brain areas through brain connectivity estimations. Most recently, researches have proved that connectivity features were able to characterize different MI tasks. In this study, we investigated the performance of functional connectivity features measured by phase lag index (PLI), weighted phase lag index(wPLI) and phase-locking value(PLV) on MI classification. The widely-used filter-bank common spatial pattern (FBCSP) approach was employed here for performance assessment. A linear support vector machine was trained to classify different MI tasks using two publicly-available datasets from BCI Competition III and IV. The classification results showed that connectivity features achieved classification accuracy >85% in most cases and PLI outperformed all other methods including FBCSP. Our work suggested that functional connectivity features could be utilized as a powerful tool for recognizing different motor intention.
Optimal Contract Design for Efficient Federated Learning With Multi-Dimensional Private Information

As an emerging machine learning technique, federated learning has received significant attention recently due to its promising performance in mitigating privacy risks and costs. While most of the existing work of federated learning focused on designing learning algorithm to improve training performance, the incentive issue for encouraging users’ participation is still under-explored. This paper presents an analytical study on the server’s optimal incentive mechanism design, in the presence of users’ multi-dimensional private information (e.g., training cost and communication delay). Specifically, we consider a multi-dimensional contract-theoretic approach, with a key contribution of summarizing users’ multi-dimensional private information into a one-dimensional criterion that allows a complete order of users. We further perform the analysis in three information scenarios to reveal the impact of information asymmetry levels on server’s optimal strategy and minimum cost. We show that weakly incomplete information does not increase the server’s cost (comparing with the complete information scenario) when training data is IID, but it in general does when data is non-IID. Furthermore, the optimal mechanism design under strongly incomplete information is much more challenging, and it is not always optimal for the server to incentivize the group of users with the lowest training cost and delay to participate.
Image-based Classification of Honeybees

Behavioral analysis of honeybees is a key factor for keeping a healthy bee colony and therefore impacts our lives indirectly or even directly, due to their pollination of many plant species. Rapid growth of parasites like Varroa destructor is one of the main reasons for the elevated mortality of bee colonies. In this paper we are classifying bees into ’healthy’ and ’infected’ based on the presence of this parasitic mite. A camera facing the entrance of a beehive is acquiring the images used for a novel dataset, which is used to segment and detect Varroa destructor. We are comparing two classification methods based on AlexNet and ResNet as well as a semantic segmentation approach using DeepLabV3, with the latter achieving a per-class accuracy of minimum 90.8% with an overall f-score of 0.95. The evaluations are performed on a ground truth dataset with more than 13,000 manually labeled images of infected and healthy bees, which is made publicly available.
Impact of Different Stimuli on User Stress During a Virtual Firefighting Training Exercise

Training firefighters using Virtual Reality (VR) technology brings several benefits over traditional training methods including the reduction of costs and risks. The ability of causing the same level of stress as a real situation so that firefighters can learn how to deal with stress was investigated. An experiment aiming to study the influence that additional stimuli (heat, weight, smell and using personal protective equipment-PPE) have on user's stress level while performing a Virtual Environment (VE) designed to train firefighters was developed. Participants' stress and Heart Rate Variability (HRV) were obtained from electrocardiograms recorded during the experiment. The results suggest that wearing the PPE has the largest impact on user's stress level. The results also showed that HRV was able to evidence differences between two phases of the experiment, which suggests that it can be used to monitor users' quantified reaction to VEs.
Video Latent Code Interpolation for Anomalous Behavior Detection

Detecting an anomalous human behavior can be a challenging task. In this paper, we present a novel objective function for autoencoders which include a temporal component. Our method is a fully end-to-end semi-supervised approach for video anomaly detection. The autoencoder is trained to reconstruct a sample from a partial input, by interpolating latent codes obtained from this partial input. We show this approach improves over using usual autoencoder objective functions for video anomaly detection and achieves results close to the state of the art on a broad range of datasets. Our code is publicly available on github.
Effect of Oxygen and Temperature on Thermal Decomposition Characteristics of C4F7N/CO2/O2 Gas Mixture for MV Equipment

Perfluoroisobutyronitrile (C<sub>4</sub>F<sub>7</sub>N)/CO<sub>2</sub>/O<sub>2</sub> has been considered as a potential eco-friendly gas insulating medium to replace SF<sub>6</sub> due to its unique dielectric properties. Nowadays, few studies on the thermal stability and decomposition properties of C<sub>4</sub>F<sub>7</sub>N/CO<sub>2</sub>/O<sub>2</sub> gas mixture were reported, which needs to be evaluated comprehensively. Herein, for the first time, we explored the effect of oxygen and temperature on thermal decomposition characteristics of C<sub>4</sub>F<sub>7</sub>N/CO<sub>2</sub>/O<sub>2</sub> gas mixture. It was found that CF<sub>4</sub>, C<sub>3</sub>F<sub>8</sub>, C<sub>3</sub>F<sub>6</sub>, CO, COF<sub>2</sub>, CF<sub>3</sub>CN, C<sub>2</sub>F<sub>5</sub>CN and C<sub>2</sub>N<sub>2</sub> are the main by-products of C<sub>4</sub>F<sub>7</sub>N/CO<sub>2</sub>/O<sub>2</sub> gas mixture upon decomposition. The addition of 2%-10% O<sub>2</sub> in the C<sub>4</sub>F<sub>7</sub>N/CO<sub>2</sub> gas mixture yielded decreased of C<sub>3</sub>F<sub>6</sub> and C<sub>2</sub>N<sub>2</sub> while the increase of other by-products. The yields and effective formation rates of C<sub>3</sub>F<sub>8</sub> and COF<sub>2</sub> accelerated when the content of O<sub>2</sub> was higher than 8%. In terms of practical application, adding 4-6% O<sub>2</sub> to C<sub>4</sub>F<sub>7</sub>N/CO<sub>2</sub> gas mixture is appropriate and COF<sub>2</sub>, C<sub>2</sub>N<sub>2</sub>, C<sub>2</sub>F<sub>5</sub>CN can be used as the characteristic products to reflect the severity of partial overheating fault of C<sub>4</sub>F<sub>7</sub>N/CO<sub>2</sub>/O<sub>2</sub> gas insulated equipment.
Comparing World and Screen Coordinate Systems in Optical See-Through Head-Mounted Displays for Text Readability while Walking

Augmented reality (AR) optical-see-through (OST) head-mounted displays (HMD) have developed to a point where browsing information on the go is possible. In this paper, we investigate the readability of text on an AR HMD while the user is walking. There are two common methods of displaying text on a HMD: anchoring the text on the screen coordinate system or the world coordinate system. We report on the results of two laboratory experiments comparing text readability when the text is displayed in these two coordinate systems, and while the participants walked on a treadmill. In the first experiment, the participants read letter strings comprising Sloane letters, whereas the second experiment used English words. In addition to evaluating the text readability and workload experienced by participants, we employed IMU sensors to compare the effects of the text display method on the participants’ head movement and gait. In both experiments, the reading speed and head movement were significantly higher and mental workload significantly lower for the world coordinate system than for the screen coordinate system. These results suggest that text readability while walking is better on the world coordinate system, and displaying text with the screen coordinate system results in an unnatural gait owing to the user trying to keep their head still in an effort to stabilize the HMD screen.
Distribution Characteristics of Surface Charge of Dielectric Barrier Columnar Discharge in Atmospheric Helium

In dielectric barrier discharges, the surface charge on dielectric plate has a significant impact on the discharge. In order to further understand the influence of the surface charge on dielectric of columnar discharge, the distribution characteristics of the surface charge of dielectric barrier columnar discharge were analyzed by using the two-dimensional fluid model. And a comparison between the surface charge distribution of the dielectric barrier columnar discharges and the filament discharges was made. The results show that, during the process of columnar discharge, the surface charge density on the dielectric plates changes obviously in the columnar discharge area. While it changes slightly in the non-discharge-column area where strong Townsend discharge occurred and is nearly un-changed in the non-discharge-column area where weak Townsend discharge occurred. After the columnar discharge is extinguished, the distribution of surface charge on the dielectric plate in the columnar discharge area remains unchanged. And the distribution of the positive charge on the cathode dielectric plate presents a gaussian distribution, while the distribution of the negative charge on the anode dielectric plate presents a flat-top wave distribution. The full width at half maximum (FWHM) of the surface of the columnar discharge is twice of the filament discharge. These simulation results indicate the dielectric surface charge is the main reason for the memory effect of the dis-charge column, and contribute toward a better understanding of columnar discharges.
Image glossiness from curvelet features using SVM-based classification

Distinguishing artwork from digital photographs is a simple task for a human observer. However, imparting this ability to a machine requires quantification of the quality of naturalness. In particular, the quality of ‘glossiness’ of a scene in a digital photograph as opposed to that in artwork or a painting of the same scene, is a challenging parameter to quantify. In this paper, a classification-based approach is proposed to quantify this glossiness of an image. The authors propose and validate the hypothesis that features extracted from the curvelet transform contain information regarding glossiness of an image. By training a support vector machine (SVM) classifier using curvelet coefficient features of images of varying naturalness, a framework to predict no-reference glossiness index for any general query image is proposed. The reliability of the proposed metric was then gauged by obtaining its correlation with subjective scores on naturalness provided by human observers. Results exhibit noteworthy performance of this metric in representing image glossiness, and could be further improved by using a larger training database and advanced classifiers.
Modeling of Thermal Effects in Induction Machines due to the Stator End-Windings

The main purpose of this paper is to analyze and examine the thermal effects caused by the stator end-winding of an induction machine using the numerical computational fluid dynamics (CFD) modeling approach. The study was focused on the heat transfer phenomena between the end-winding and the cooling air inside the end-cap region of interest. Based in the CFD simulation results the heat transfer coefficients between the end-windings and the region of the cooling air and between the cooling air region and the end-cap were determined. The obtained results are validated with the results from the literature. The calculated heat transfer coefficients are important parameters for more accurate thermal analysis of induction machines using lumped-parameter thermal network.
Learning How to Generate Kinesthetic Motor Imagery Using a BCI-based Learning Environment: a Comparative Study Based on Guided or Trial-and-Error Approaches

Kinesthetic Motor Imagery (KMI) is a mental task which, if performed properly, can be very relevant in sports training or rehabilitation with a Brain-Computer Interface (BCI). Unfortunately, this mental task is generally complex to perform and can lead to a high degree of variability in its execution, reducing its potential benefits. The reason why the task of KMI is so difficult to perform is because there is no standardized way of instructing the subject in this mental task. This study presents an innovative BCI called Grasp-IT thought to support the learning of the KMI task, and the evaluation of two different learning methods: (i) a first one guided by an experimenter and based on the notion of progressiveness and (ii) a second one where the learners are alone and practice by trial and error. Our findings based on EEG analyses and subjective questionnaires validate the design of the Grasp-IT BCI and opens up perspectives on KMI learning modalities.
The influence of the pre-plasma effect on the enhancement of the THz waves generation during liquid jets double pulse excitation with various laser pulse parameters

A difference in the dependences of the THz radiation energy on the pump pulse duration in cases of single pulse and double pulse excitation of various liquids is revealed experimentally and justified by the numerical simulation. The possibility of reaching optical-to-terahertz conversion efficiency up to 0.1 % is demonstrated under optimal conditions.
Influence of microstructure on the cross‐plane oxygen ion conductivity of yttria stabilized zirconia thin films

The electrical cross‐plane conductivity of 8 mol% yttria stabilized zirconia (YSZ) thin films prepared by different deposition techniques, namely aerosol assisted chemical vapor deposition, wet spray pyrolysis (SP), and pulsed laser deposition (PLD), is correlated with their microstructure. Depending on deposition technique and process conditions, microstructures ranging from amorphous to randomly oriented nanocrystalline or columnar with preferred (111) orientation are obtained. Cross‐plane AC impedance measurements of these thin films show that the oxygen ion conductivity of randomly oriented nanocrystalline samples is determined by the grain boundaries, which show significantly lower transport properties than the grain interior. In columnar microstructures, the conductivity is determined by ionic transport through the grains only. The same conduction behavior is found for amorphous and randomly oriented microstructures with grain sizes between 3 nm and 9 nm, indicating that no true size effects occur in 8 mol% YSZ.