Miracle-dz/UniFAR-FTUs huggingface dataset:
Wavelet-based Spectral Analysis For Protein Conformation Selection and Prediction Using AI in Drug Discovery Applications

Contemporary drug discovery relies heavily on massive high performance computing (HPC) resources from docking and molecular dynamics simulations of proteins interacting with drug candidate ligands, such as recently published form simulations on ORNL’s SUMMIT in covid19 pharmaceutical research. This work presents a unique spectral analysis approach using wavelet transform (WT) to understand the correlation between the time evolution of protein conformations generated by molecular dynamics and specific protein conformations that are selected for binding by ligands. A DWT-based spectral analysis is performed on the unique protein descriptors previously identified to be important in protein: ligand binding. The new protein time-series information from the wavelet-based time-frequency domain analysis is used for a more refined protein conformation selection and improve the deep learning and machine learning (AI/ML) prediction framework to improve the prediction of binding vs. non-binding protein conformations for three target proteins ADORA2A, OPRD1 and OPRK1. In this work, wavelets are used for spectral analysis for their added benefit of simultaneous time-frequency resolution and denoising properties.
A Pieri-Type Formula for H*T(SLn(C)/B)☆

The singular cohomology of the Grassmann variety of k-planes in Cn has a basis {sν} indexed by partitions. The classical Pieri formula is an explicit rule for determining the coefficients in the expansion of the cup products1m∪sλ=∑c1m,λμsμ,where 1m is a column of length m and s1m is the mth Chern class of the tautological bundle. Lascoux and Schutzenberger [C. R. Acad. Sci. Paris294 (1982), 447–450] formulated a generalization of Pieri's formula to the cohomology of the flag variety SLn(C)/B and briefly indicated an algebraic proof. (Manivel [Cours Specialises 3 (1998)] provides details of this proof. ) A geometric proof was given by Sottile [Ann. Inst. Fourier (Grenoble) 46 (1996), 89–110]. In this paper we state and prove a generalization of this Pieri-type formula for the T-equivariant cohomology of the flag variety. We use the algebraic description of the T-equivariant cohomology of the flag variety due to Kostant and Kumar [Adv. Math.62 (1986), 187–237] and Arabia [Bull. Soc. Math. France117 (1989), 129–165], and our new formula exposes an equality of certain structure Constants in this algebra. Our proof is an induction based on the original idea in Lascoux and Schutzenberger.
Ensemble of the Distance Correlation-Based and Entropy-Based Sensor Selection for Damage Detection

In this paper, a novel ensemble Principal Component Analysis (PCA) algorithm is proposed to detect the presence of damage by exploiting the structure's historical data. In particular, there are 2 main contributions highlighted in this paper: First, a sensor selection algorithm is derived from the distance correlation coefficient from the correlation analysis, to reduce the number of sensors without affecting the model accuracy and fault detection sensitivity. Next, a novel technique based on the combination of the distance correlation-based and the previously introduced entropy-based PCA, is derived, to generate the ensemble PCA algorithm, which can be used to detect structural damages and improves the robustness of the previous methods. The presented algorithms are validated on three different damage cases, providing evidence that the proposed ensemble PCA algorithm outperforms the previous approaches, in the sense that it improves the fault detection sensitivity and model prediction accuracy, while also offering information on the most sensitive subset of sensors in detecting faults.
A Polymeric/inorganic Composite Coatings on the Separator for High-energy Lithium Metal Battery

Lithium metal (Li) is a highly promising anode for next-generation rechargeable batteries. However, the development of rechargeable lithium metal batteries is hampered by the issues such as low Coulombic efficiency, unstable growth of the solid-electrolyte interphase (SEI) and dendrites. Herein, a polymeric inorganic composite coatings (PICC) on the Celgard separator has been developed to regulate the Li-ion transport during charge/discharge of the battery. The PICC is a combination of poly(vinylidene fluoride) (PVDF) and Li6.03La3ZrNb0. 25Al0.24O12 (LLZO). In the carbonate-based electrolyte, the cycle life of Li ‖ Cu batteries with coating (PVDF:LLZO=1:2) increases from 30 cycles for uncoated batteries to 120 cycles and a high Coulomb Efficiency of 96% is achieved. Moreover, the Li‖NCM811 batteries using the PICC exhibit decent rate and cycling performance. After 100 cycles, the capacity retention of 94% at 0.2C is obtained, and the specific capacity is maintained above 191 mAh/g.
A Comparative Study of Energy Efficient Collision Avoidance Protocols for WBAN

Different collision avoidance and energy-efficient MAC protocols can be used in wireless communication to prevent contention and to improve the lifetime of the network, but none of them are recognized as standard protocols to meet the requirements of WBAN. So there is a need for well defined MAC protocols to optimize the energy efficiency and collision during the channel access mechanism. Hence, this paper presents a comparative analysis of energy efficient and collision avoidance Medium Access Control (MAC) protocols to overcome the challenges faced by the Internet-of-Things (IoT)-based Wireless-Body-Area-Networks (WBAN). In this study, we have provided an inclusive study of MAC protocols based on IEEE 802.15. 6 and IEEE 802.15. 4 standard, issues in MAC protocols, and their proposed solutions. Finally, in order to ensure smooth connectivity in WBAN-based systems, we have provided the future research directions.
Turbulent combustion regimes for hypersonic propulsion employing hydrogen-air diffusion flames

Astronautics and Aeronautics, AIAA, Washington, DC, 1980, pp. 8-10. Vaught, C. , Witt, M. , and Netzer, D. , ''Investigation of SolidFuel, Dual-Mode Combustion Ramjets," Journal of Propulsion and Power, Vol. 8, No. 5, 1992, pp. 1004-1011. Zhongqin, Z. , Zhenpeng, Z. , Jinfu, T. , and Wenlan, F. , "Experimental Investigation of Combustion Efficiency of Air-Augmented Rockets," Journal of Propulsion and Power, Vol. 2, No. 4, 1986, pp. 305-310. Anil, K. N. , and Damodaran, K. A. , "Experimental Investigations on Flow Through a Petal Nozzle," Journal of the Institute of Engineers, India, Vol. 70, March, 1990, pp. 1-4. "Anil, K. N. , and Damodaran, K. A. , "Mixing of Two Axisymmetric, Coaxial, High-Speed Streams with Heat Transfer/' National Symposium on Experiments in Fluids, IIT Kanpur, India, Dec. 1992. Anil, K. N. , "An Experimental Study on Mixing of Two Coaxial High Speed Streams," Ph.D. Dissertation, Aerospace Engineering, IIT Madras, India, Dec. 1992. Liepmann, H. W. , and Roshko, A. , Fundamentals of Gas Dynamics, Galcit Aeronautical Series, Wiley, New York, 1957.
GRU-MF: A Novel Appliance Classification Method for Non-Intrusive Load Monitoring Data

Appliance classification using non-intrusive load monitoring (NILM) data is a growing research interest. Various studies in the field have used methods such as long short-term memory (LSTM), recurrent neural network (RNN), convolutional neural network (CNN), and deep neural network (DNN). However, there is a research opportunity to apply a gated recurrent unit (GRU), which is good for low-frequency data, with filtering mode (MF) for smoothing prediction results. This study proposes a novel GRU - MF method for classifying electricity appliances using power data from NILM. The first step in this research is to get NILM data. We use power data from the dishwasher, heater, refrigerator, and lighting. Then the first stage of data pre-processing consists of auto-correlation and time series-data transformation processes. The second stage of pre-processing data consists of normalization, standardization, label encoding, and one hot encoding process. The next stage is GRU training, where we compare the GRU with four benchmark methods: LSTM, CNN, DNN, and RNN. We tested the performance of our proposed model with Accuracy, Precision, and Recall. Finally, we implement MF to improve the performance of our appliance classification model. The test results show that our novel method is better than the LSTM, RNN, CNN, and DNN models. The GRU model itself has an Accuracy equal to 0.96 on test data. Once combined into GRU-MF, we achieve the Accuracy of 0.98 in real data.
A PCA Based SVM Hardware Trojan Detection Approach

In recent years, with the globalization of semiconductor processing and manufacturing, integrated circuits have gradually become vulnerable to malicious attackers. In order to detect Hardware Trojans (HTs) hidden in integrated circuits, it has become one of the hottest issues in the field of hardware security. In this paper, we propose to apply Principal Component Analysis (PCA) and Support Vector Machine (SVM) to hardware Trojan detection, using PCA algorithm to extract features from small differences in side channel information, and then obtain the principal components. The SVM detection model is optimized by means of cross-validation and logarithmic interval. Finally, it is determined whether the original circuit contains a hardware Trojan. In the experiment, we use the SAKURA-G FPGA board, Agilent oscilloscope, and ISE simulation software to complete the experimental work. The test results of five different HTs show that the average True Positive Rate (TPR) of the proposed method for HTs can reach 99.48%, along with an average True Negative Rate (TNR) of 99.2%, and an average detection time of 9.66s.
LeFUNet: UNet with Learnable Feature Connections for Teeth Identification and Segmentation in Dental Panoramic X-ray Images

Deep learning methods have widely been applied to accurately identify and segment individual teeth in panoramic X-ray radiographs. However, the task becomes challenging as deep learning models grow deeper and wider. Contextual information have to pass through many layers leading to features vanishing before reaching the end of the model. This study proposes a deep learning-based three-step model to identify and segment individual teeth from panoramic X-ray radiographs to address the issues above. Firstly, an automatic binarized transformation of panoramic images to deal with computational complexity of high-dimensionality with respect to less training data is conducted. The transformed images are then trained on with a vanilla top-down learnable feature connection based UNet. Specifically, a learnable feature connection module that incorporates an improved squeeze and excitation module with dense connections to ensure feature propagation and facilitating information flow throughout the network is designed and conveniently plunged into a UNet. Finally, accurate individual tooth identification and segmentation is achieved using proposed regions via bounding detection techniques. Extensive evaluation on a publicly available dental panoramic X-ray benchmark demonstrated the effectiveness the proposed scheme by obtaining a Dice score of 96.94%, 97.93% for accuracy, 97.03% for recall, 96.81% for precision, 97.61% for specificity and 93.52% for Jaccard Coefficient Score, which are significantly superior to the recent state-of-the-art methods for individual tooth identification and segmentation.
Broadband CPW-fed square slot antennas with a widened tuning stub

By using a coplanar waveguide (CPW) feed with a widened tuning stub, a square slot antenna for broadband operation is presented. Experimental results show that the impedance matching for the proposed antenna strongly depends on the location of the tuning stub in the square slot, and the impedance bandwidth is mainly determined by the width and length of the tuning stub. By properly choosing the location and the size of the tuning stub, a wide impedance bandwidth of 60% can be obtained, which is about 1.9 times that of a conventional CPW-fed square slot antenna with a simple tuning stub. Details of the experimental results are presented and discussed.
Classical and quantum symmetry groups of a free-fall particle

Symmetry of a free‐fall particle is studied in quantum as well as classical mechanics. The quantum symmetry group is shown to be a central extension of the classical one. In the case of two degrees of freedom, the action of the quantum symmetry group is expressed in the form of integral transform as a unitary operator on the space of wave functions.
A Comparison of the Effects of Pin and Vacuum-Assisted Suspension Systems in Individuals With Transtibial Amputation

ABSTRACT Introduction Suspension systems are essential components for a lower-limb prosthesis, as they provide sufficient prosthetic fit. Although various adverse and positive effects have been reported for suspension systems, it is important to determine the effects on the prosthesis users in detail. Objective The aim of this study was to compare the pin suspension system (PSS) with the vacuum-assisted suspension system (VASS) in terms of parameters including walking capacity, functional mobility, weight bearing on the operated side, prosthesis satisfaction, and body image perception. Study Design This is an original research report. Methods Nine individuals with transtibial amputation were evaluated. Both suspension systems were applied consecutively. Initially, participants used the PSS for 3 months after fabrication and adjustment of the prosthesis and a prosthetic training period. They then used the VASS for 3 months after a similar training period. After both prosthetic systems had been adjusted, L.A. S.A. R. Posture was used to determine weight bearing on the prosthetic side. The 6-minute walk test was applied for walking capacity, the timed up-and-go test was used to determine functional mobility, the Prosthetic Satisfaction Index was used for prosthetic satisfaction, and the Amputee Body Image Scale was used for body image perception. Results Significant differences were observed between PSS and VASS in terms of prosthetic side weight-bearing ratios, walking capacity, functional mobility, and prosthetic satisfaction (P < 0.05), all in favor of VASS. No significant difference was determined in terms of body image scores (P > 0.05). Conclusion In terms of function and prosthetic satisfaction in individuals with transtibial amputation, VASS was determined to be superior. The available evidence suggests that if there is no contraindication for the use of VASS, it may contribute to the individual with amputation functionally and increase the satisfaction with the prosthesis. Clinical Relevance Vacuum systems can make a positive contribution to reaching the goals for prosthesis users who are targeted to have high physical activity levels. This positive contribution includes increased weight transfer to the prosthetic side, an increase in mobility determinants, and increased prosthesis satisfaction, which has many dimensions.
Risk and benefit of extrapulmonary vein ablation in atrial fibrillation

Purpose of review This review aims to summarize the recent development, benefit, and safety of extrapulmonary vein ablation for atrial fibrillation. Recent finding Studies have shown that extrapulmonary vein ablation can help maintain normal sinus rhythm for patients with persistent atrial fibrillation. As prior strategies targeting anatomical lines and triggers are well utilized, novel techniques for substrate mapping have been rapidly developing. These strategies are well tolerated and could be chosen based on patients’ conditions and physicians’ experience. Summary Extrapulmonary vein ablation could be safely and effectively performed for patients with atrial fibrillation. It provides further consolidation of normal sinus rhythm.
Primary prevention statin therapy in older adults

Purpose of review The purpose of this review is to assess the evidence for primary prevention statin treatment in older adults, within the context of the most recent guideline recommendations, while also highlighting important considerations for shared decision-making. Recent findings As the average lifespan increases and the older adult population grows, the opportunity for prevention of morbidity and mortality from cardiovascular disease is magnified. Randomized trials and meta-analyses have demonstrated a clear benefit for primary prevention statin use through age 75, with uncertainty beyond that age. Despite these data supporting their use, current guidelines conflict in their statin treatment recommendations in those aged 70–75 years. Reflecting the paucity of evidence, the same guidelines are equivocal around primary prevention statins in those beyond age 75. Two large ongoing randomized trials (STAREE and PREVENTABLE) will provide additional insights into the treatment benefits and risks of primary prevention statins in the older adult population. In the meantime, a holistic approach in treatment decisions remains paramount for older patients. Summary The benefits of primary prevention statin treatment are apparent through age 75, which is reflected in the current ACC/AHA and USPSTF recommendations. Ongoing trials will clarify the utility in those beyond age 75.
The influence of age and sex on the prognostic importance of traditional cardiovascular risk factors, selected circulating biomarkers and other markers of subclinical cardiovascular damage

Purpose of review There is an increasing need for improved risk stratification to better individualize cardiovascular preventive measures. Although age and sex are strong and easily obtained cardiovascular risk factors (CVRFs), their influence on the prognostic importance of other CVRF, circulating biomarkers and other markers of subclinical cardiovascular damage has not previously been systematically and critically appraised. Therefore, we have revisited the European MORGAM and the Danish MONI10 cohorts. Recent findings Theoretically, the relative risk of many CVRF is expected to be lower in older healthy individuals due to a combination of selection bias by disease, higher absolute risk primarily due to older age, and the fact that the CVRF and markers may primarily influence or reflect early parts of the cardiovascular disease process. This influence of age may vary between sexes, as the cardiovascular disease process is delayed and possibly different in women compared with men. Summary Adjusted for the remaining Systematic COronary Risk Evaluation (SCORE) CVRF, higher SBP, serum cholesterol, soluble urokinase-type plasminogen activator receptor, left ventricular mass index and atherosclerotic plaques were more closely associated with outcomes in individuals younger than 52 years with some sex-specific differences, whereas higher N-terminal pro-brain natriuretic peptide and urine albumin/creatine ratio were more closely associated with outcomes in subjects aged 61 or 71 years.
Signal Detection as a Function of Signal Intensity and Duration

The object of this study was to determine how signal amplitude and duration effect the detectability of a pure tone partially masked by random noise. If signal duration and amplitude are considered two dimensions in a space, the study attempted to determine the surface of detectability in this space. To accomplish this task three experiments were conducted with the same observers in each experiment. In the first experiment signal duration was held constant while amplitude was varied. In the second experiment signal energy was held constant while various pairs of values of signal duration and amplitude were tested. Finally, signal amplitude was held constant while signal duration was varied. A three parameter equation was determined which provided a reasonable fit to this surface of detectability in the plane of signal amplitude and duration. The equations are consistent with the data of previous research in this area. Finally, a comparison of the results and the predictions generated by a simple filter model is discussed.
Estimating Second-Order Parameters of Volcanicity from Historical Data

Abstract To study patterns of volcanicity it is important to use historical data. These data are, however, frequently incomplete. We develop a nonparametric procedure for estimating second-order parameters of the point process of eruption starts from a catalog. This method requires an assumption of underlying stationarity, of smoothness of the probability of recording an eruption as a function of time, and of independence of this probability from the history of the process. We illustrate the procedure on the Smithsonian catalog of worldwide volcanic eruptions. We also look separately at data from Japan and Iceland. The global and the Japanese data sets show little structure, but the Icelandic data exhibits a tendency toward periodic behavior, with a period of about 40 years. We do not see any regularity corresponding to certain long tidal cycles, as has previously been suggested in the literature.
Modal Controllability and Observability of Bladed Disks and their Dependency on the Angular Velocity

Rotating bladed disks are characterized by time-variant mathematical models presenting vibration coupling among rotor lateral motion and blade flexible motion. Moreover, they present parametric vibration modes and the blade natural frequencies may change depending on the angular velocity due to centrifugal stiffening. Consequently, the degree of controllability and observability of bladed disks also becomes time-varying, dependent on angular velocity, and a difficult task to analyze. In this paper we present a methodology for analyzing the modal controllability and observability of a bladed disk, based on time-variant modal analysis. The method takes into account time-variant parametric vibration mode shapes, and quantitative measures of modal controllability and observability are calculated. Numerical results show that, in order to control blade and shaft vibrations of a tuned bladed disk, by means of active control, blade-based as well as shaft-based sensing and actuation are required to monitor and control all vibration levels. If rotor blades are properly mistuned, the results show that disk as well as blade vibrations are monitorable and controllable by using only shaft-based sensing and actuation. The analysis shows why the mistuned disk becomes theoretically controllable and observable, via the presence of parametric mode shape components. Finally, the results show that the levels of controllability and observability depend significantly on the angular velocity, no matter the number of applied sensors and actuators used or their positioning.
LINKED TRIPLES OF QUATERNION ALGEBRAS

Let F be a field of characteristic different from 2, and let Q1; Q2; Q3 be quaternion algebras over F such that any element in Br.F/ generated by Q1; Q2; Q3 has index at most 2. For the triplef Q1; Q2; Q3g we construct a certain invariant, lying in I 3 . F/, which is a 4-fold Pfister form, provided the algebras Q1; Q2; Q3 have a common slot. Among other results we prove that the algebras Q1; Q2; Q3 have a common slot if and only if the torsion of the group CH 2 . X1 X2 X3/ is zero, where X i is the projective conic associated with the algebra Q i .