Miracle-dz/UniFAR-FTUs huggingface dataset:
Review of force fields and intermolecular potentials used in atomistic computational materials research

Molecular simulation is a powerful computational tool for a broad range of applications including the examination of materials properties and accelerating drug discovery. At the heart of molecular simulation is the analytic potential energy function. These functions span the range of complexity from very simple functions used to model generic phenomena to complex functions designed to model chemical reactions. The complexity of the mathematical function impacts the computational speed and is typically linked to the accuracy of the results obtained from simulations that utilize the function. One approach to improving accuracy is to simply add more parameters and additional complexity to the analytic function. This approach is typically used in non-reactive force fields where the functional form is not derived from quantum mechanical principles. The form of other types of potentials, such as the bond-order potentials, is based on quantum mechanics and has led to varying levels of accuracy and transferability. When selecting a potential energy function for use in molecular simulations, the accuracy, transferability, and computational speed must all be considered. In this focused review, some of the more commonly used potential energy functions for molecular simulations are reviewed with an eye toward presenting their general forms, strengths, and weaknesses.Molecular simulation is a powerful computational tool for a broad range of applications including the examination of materials properties and accelerating drug discovery. At the heart of molecular simulation is the analytic potential energy function. These functions span the range of complexity from very simple functions used to model generic phenomena to complex functions designed to model chemical reactions. The complexity of the mathematical function impacts the computational speed and is typically linked to the accuracy of the results obtained from simulations that utilize the function. One approach to improving accuracy is to simply add more parameters and additional complexity to the analytic function. This approach is typically used in non-reactive force fields where the functional form is not derived from quantum mechanical principles. The form of other types of potentials, such as the bond-order potentials, is based on quantum mechanics and has led to varying levels of accuracy and transferabilit.
An Area-Efficient In-Memory Implementation Method of Arbitrary Boolean Function Based on SRAM Array

In-memory computing is an emerging computing paradigm to breakthrough the von-Neumann bottleneck. The SRAM based in-memory computing (SRAM-IMC) attracts great concerns from industries and academia, because the SRAM is technology compatible with the widely-used MOS devices. The digital SRAM-IMC scheme has advantages on stability and accuracy of computing results, compared with the analog SRAM-IMC schemes. However, few logic operations can be implemented by the current digital SRAM-IMC architectures. Designers have to insert some special logic modules to facilitate the complex computation. To address this issue, this work proposes an area-efficient implementation method of arbitrary Boolean function in SRAM array. Firstly, a two-input SRAM LUT is designed to realize the arbitrary two-input Boolean functions. Then, the logic merging and the spatial merging techniques are proposed to reduce the area consumption of the SRAM-IMC scheme. Finally, the SOP-based SRAM-IMC architecture is proposed, and the merged SOPs are mapped into and computed in it. The evaluation results on LGsynth’91, IWLS’93 and EPFL benchmarks show that, the area of the synthesis results based on the ABC tool is 3.69, 5.72 and 1.86 times of the circuit area from the proposed SRAM-IMC scheme in average respectively. Furthermore, the circuit area from the original SOP-based SRAM-IMC scheme is 2.07, 1.99 and 1.86 times in average of the circuit area from the proposed SRAM-IMC scheme respectively. The performance evaluation results show that the cycle consumption of the proposed SRAM-IMC scheme is independent to the scale of the input Boolean functions.
The relationship between reading and listening anxieties in EFL classrooms: Exploring the mediating effect of foreign language classroom anxiety

Abstract The purpose of the current study is threefold: (a) to present a descriptive picture of classroom anxiety (FLCA), reading anxiety (FLRA), and listening anxiety (FLLA) in foreign language classrooms; (b) to explore the association between FLCA, FLRA, and FLLA; and (c) to test the mediating effect of FLCA on the relationship between FLRA and FLLA. The participants included 341 tertiary-level students studying at the English Preparatory Program of four public universities in the Turkish EFL context. The data were collected at the beginning of the 2022 fall semester through the Foreign Language Classroom Anxiety Scale, Foreign Language Reading Anxiety Scale, and Foreign Language Listening Anxiety Scale. The descriptive findings indicated a moderate level of FLCA, FLRA, and FLLA among the participants. In addition, significant and positive correlations were found between these three types of anxieties, with the strongest correlation between FLRA and FLLA. In the last stage of the analysis, it was found that FLCA partially and significantly mediated the relationship between FLRA and FLLA. Finally, directions for further research on investigating skill-based anxieties are presented.
The (Lack of) Anticipatory Effects of the Social Safety Net on Human Capital Investment

How does the expectation that a child will receive government benefits in adulthood affect parental investments in the child’s human capital? Most parents whose children receive Supplemental Security Income (SSI) benefits overestimate the likelihood that their child will receive SSI benefits in adulthood. We present randomly selected families with the predicted likelihood that their child will receive SSI benefits in adulthood. Reducing parents’ expectations that children will receive benefits in adulthood does not increase investments in children’s human capital. This zero effect is precisely estimated. Likely explanations include parents working more themselves, nonfinancial goals influencing investment, and families facing investment constraints. (JEL G52, I26, I38, J13, J24, J31)
Qualitative inquiry with persons with obesity about weight management in primary care and referrals

Introduction Referrals to evidence-based weight management in the community-commercial sector are aligned with clinical recommendations but underutilized. Methods This qualitative study explored patients’ perceptions and expectations about obesity treatment in primary care and referral to community-commercial sector programs. Individual semi-structured interviews were conducted with a sample of US persons with obesity via telephone. Audiotape transcripts, interviewer notes, and independent review of data by two investigators allowed for data and investigator triangulation. Transcripts were analyzed using thematic analysis. Results Data saturation was reached with 30 participants who had a mean age of 41.6 years (SD 9.4), 37% male, 20% Black/African American and 17% Hispanic, 57% college educated, and 50% were employed full-time. Three primary themes emerged: (1) frustration with weight management in primary care; (2) patients expect providers to be better informed of and offer treatment options; and (3) opportunities and challenges with referrals to community-commercial programs. Discussion Patients expect that providers offer personalized treatment options and referrals to effective community-commercial programs are an acceptable option. If patient-level data are shared between clinical and community entities to facilitate referrals, then privacy and security issues need attention. Future research is needed to determine feasibility of implementing clinical to community-commercial referrals for obesity treatment in the United States.
Analysis of the Standing Postural Motion of Passengers against Ship Motion

Abstract The causes of passengers’ seasickness and fatigue have not been clarified. Our previous studies found that variabilities in heart rates were generated by passengers’ postural control. However, passengers’ standing postural motions caused by their postural control have not been analyzed enough. The purpose of this study is to elucidate the characteristics of passengers’ standing postural motion against ship motion. Our measurement system consists of 3 orientation sensors. They were placed on the head and the waist of a subject, as well as on the floor of a small craft. They measured linear and angular acceleration. The frames of these sensors were transformed to a fixed coordinate system to compare the motion of the floor with subjects’ postural motion. Linear and angular acceleration were analyzed by the root mean square (RMS). RMS values of the subjects and a vertical standing rod were compared. The values of subjects’ angular accelerations were larger than the floor values (p<0.05) and were changed along with the floor vertical acceleration. However, the values of the rod’s angular accelerations were smaller than its linear accelerations. These results suggest that passengers control their posture using rotational motion of the head and the waist against the floor vertical acceleration.
Reversible thermochromic response based on photonic crystal structure in butterfly wing

Abstract Subtle responsive properties can be achieved by the photonic crystal (PC) nanostructures of butterfly based on thermal expansion effect. The studies focused on making the sample visually distinct. However, the response is restricted by limited thermal expansion coefficients. We herein report a new class of reversible thermochromic response achieved by controlling the ambient refractive index in butterfly PC structure. The photonic ethanol-filled nanoarchitecture sample is simply assembled by sealing liquid ethanol filling Papilio ulysses butterfly wing. Volatile ethanol is used to modulate the ambient refractive index. The sample is sealed with glasses to ensure reversibility. Liquid ethanol filling butterfly wing demonstrated significant allochroic response to ambient refractive index, which can be controlled by the liquefaction and vaporization of ethanol. This design is capable of converting thermal energy into visual color signals. The mechanism of this distinct response is simulated and proven by band theory. The response properties are performed with different filled chemicals and different structure parameters. Thus, the reversible thermochromic response design might have potential use in the fields such as detection, photonic switch, displays, and so forth.
The effect of internal waves on underwater sound propagation

Knowledge of the undersea environment is critical in estimating ship and submarine performance, estimating ownship susceptibility, and for tactical planning. A major factor determining the detection range of an active sonar system is the sound velocity profile (SVP). Traditionally, the SVP is measured by deploying an XBT (expendable bathythermograph) and converting the temperature profile to an SVP at the location of the ship. Sonar performance is then predicted based on this SVP. However, the ocean is a dynamic environment, and sound propagation conditions can change with both position and time. This study investigated the effect of the variation in the sound velocity profile (SVP) in a dynamic oceanographic region: the Kimberley shelf, where phenomena such as internal waves are present. Temperature and salinity data collected in the Kimberley region, as part of the Integrated Marine Observing System’s National Mooring Network, were used to produce SVPs at a sampling interval of 1 minute. These SVPs were then used in a range dependent sound propagation model (RAM Geo). This paper presents the results of this modelling.
PHYSICAL CHARACTERIZATION AND SUNSCREEN ACTIVITY OF NUTMEG OIL NANOEMULSION WITH ISOPROPYL MYRISTATE VARIATIONS

The nutmeg seed oil contains myristicin which can absorb UV rays. Nanoemulsion with isopropyl myristate can be used to increase the activity of sunscreen. This study aimed to determine the physical characteristics and effectivity of nutmeg oil (NMO) nanoemulsion with isopropyl myristate as an enhancer. The nanoemulsion was made with 6.4% NMO and variations of isopropyl myristate 1% (FI), 3% (FII), and 5% (FIII). The nanoemulsions were evaluated for physical characteristics such as appearance, pH, viscosity, transmittance percentage, particle size, and polydispersity index (PI). The in vitro SPF value was tested using a spectrophotometer, and sunscreen effectivity was determined by the Minimum Erythemal Dose (MED) value. Data obtained were analyzed using one-way ANOVA. This study showed that the colour of the NMO nanoemulsion was light yellow and clear, with a transmittance percentage of 97.5-97.9%. The pH FI, FII, and FIII results were 6.79±0.03, 6.84±0.04, and 7.02±0.03. The viscosity was 1.63 ± 0.81 to 1.82 ± 0.85 d.Pas with Newtonian rheology. The particle size was 14.3 ± 1.41 nm to 16.0 ± 2.13 nm, with PI less than 0.5. SPF value were 16.34 ± 5.50 (FI); 16.70 ± 5.20 (FII) and 17.80 ± 3.20 (FIII). MED values were 220.5 ± 6.34 (FI), 225.4 ±5.41 (FII), and 240.2 ±3.45 (FIII) minutes. The MED value showed that FIII was significantly different from FI and FII. Isopropyl myristate at 5% in nanoemulsion increases the effectivity of sunscreen.
Inhibition of CDK1 by RO-3306 Exhibits Anti-Tumorigenic Effects in Ovarian Cancer Cells and a Transgenic Mouse Model of Ovarian Cancer

Ovarian cancer is the deadliest gynecological malignancy of the reproductive organs in the United States. Cyclin-dependent kinase 1 (CDK1) is an important cell cycle regulatory protein that specifically controls the G2/M phase transition of the cell cycle. RO-3306 is a selective, ATP-competitive, and cell-permeable CDK1 inhibitor that shows potent anti-tumor activity in multiple pre-clinical models. In this study, we investigated the effect of CDK1 expression on the prognosis of patients with ovarian cancer and the anti-tumorigenic effect of RO-3306 in both ovarian cancer cell lines and a genetically engineered mouse model of high-grade serous ovarian cancer (KpB model). In 147 patients with epithelial ovarian cancer, the overexpression of CDK1 was significantly associated with poor prognosis compared with a low expression group. RO-3306 significantly inhibited cellular proliferation, induced apoptosis, caused cellular stress, and reduced cell migration. The treatment of KpB mice with RO-3306 for four weeks showed a significant decrease in tumor weight under obese and lean conditions without obvious side effects. Overall, our results demonstrate that the inhibition of CDK1 activity by RO-3306 effectively reduces cell proliferation and tumor growth, providing biological evidence for future clinical trials of CDK1 inhibitors in ovarian cancer.
Comparing signal intensity and refraction sensitivity of double and single mask edge illumination lab-based x-ray phase contrast imaging set-ups

Double mask edge illumination (DM-EI) set-ups can detect differential phase and attenuation information from a sample. However, analytical separation of the two signals often requires acquiring two frames with inverted differential phase contrast signals. Typically, between these two acquisitions, the first mask is moved to create a different illumination condition. This can lead to potential errors which adversely affect the data collected. In this paper, we implement a single mask EI laboratory set-up that allows for a single shot retrieval of the differential phase and attenuation images, without the need for a high resolution detector or high magnification. As well as simplifying mask alignment, the advantages of the proposed set-up can be exploited in one of two ways: either the total acquisition time can be halved with respect to the DM-EI set-up or, for the same acquisition time, twice the statistics can be collected. In this latter configuration, the signal-to-noise ratio and contrast in the mixed intensity images, and the angular sensitivity of the two set-ups were compared. We also show that the angular sensitivity of the single mask set-up can be well approximated from its illumination curve, which has been modelled as a convolution between the source spatial distribution at the detector plane, the pre-sample mask and the detector point spread function (PSF). A polychromatic wave optics simulation was developed on these bases and benchmarked against experimental data. It can also be used to predict the angular sensitivity and contrast of any set-up as a function of detector PSF.
The Evolving Renminbi Regime and Implications for Asian Currency Stability

The Chinese authorities described the management of the renminbi after its 2005 unpegging from the US dollar as involving a basket of trading partner currencies. Outside analysts have detected few signs of such management. We find that, in the two years from mid-2006 to mid-2008, the renminbi strengthened gradually against trading partners' currencies within a narrow band. In mid-2008, the financial crisis interrupted this experiment and the bilateral renminbi/dollar exchange rate stabilised at 6.8. The 2006-08 experience suggests that a shared policy of gradual nominal effective appreciation renders East Asian currencies quite stable against one another. Such a shared policy would create favourable conditions for regional monetary cooperation.
Current and Future Asthma Treatments: Phenotypical Approach on the Path to Personalized Medicine in Asthma

Despite widely available and effective treatments, achieving asthma control is still an unmet need for many patients. One of the explanations resides perhaps in the heteroge‐ neity of the disease. Asthma is in fact, as we understand it today, a complex syndrome made up of numerous disease variants or asthma phenotypes; when the different underlying mechanisms are identified, the more ambitious term “endotype” is used, with consequent therapeutic implications. Remarkable efforts have been made to identify the features of difficult-to-control (usually severe) asthma, which are different from those described for mild-to-moderate asthma, setting the stage for the development of new and even individualized therapies. As different drugs target different pathways, it is necessary to determine the individual profile of pathophysiological abnormalities for each patient. The most fascinating options of the new asthma treatments are the monoclonal antibod‐ ies targeted against key inflammatory cytokines, and the most proximately available treatments within the next years are discussed here. Also, current evidence and understanding of somehow older therapeutic options, such as anticholinergics, thermoplasty, or omalizumab, are reviewed from a phenotypical approach. add-on therapy in 100 patients with uncontrolled severe asthma despite maintenance treat‐ ment with at least a high dose ICS combined with a LABA, in a randomized, double-blind, crossover study with three treatment periods of 8 weeks each. The PEF was peak FEV1 at the end of each treatment period. Peak FEV1 was significantly higher with 5 μg and 10 μg of tiotropium than placebo, whereas there was no significant difference between the two active doses. Domiciliary PEF values were higher with both tiotropium doses. Adverse events were balanced across groups, except for dry mouth, which was more common in patients taking tiotropium 10 μg. This study shows that the addition of once-daily tiotropium for asthma treatment, including a high-dose ICS combined with a LABA, significantly improves lung function over 24 hours in patients with uncontrolled severe asthma.
Knowledge, attitude and practice of emergency contraception among students in tertiary schools in Anambra State Southeast Nigeria

�Emergency contraception is very important in the fight to reduce the incidence of unwanted pregnancy and the attendant unsafe abortion within the developing countries. This multicentered, cross sectional and questionnaire based study assessed the knowledge and practice of emergency contraception among 600 undergraduate students selected from four tertiary institutions in Anambra State Southeast Nigeria. 38.1% were aware of emergency contraception while only 8.5% of them had ever practiced it. Friends were the major source of information about emergency contraception (34.7%) followed by the media (20.6%). None of the respondents cited family planning clinic as their source of information on contraceptives. Postinor was the commonest emergency contraceptive mentioned by the students who know about emergency contraceptives (45.0%) followed by oral contraceptive pills (33.3%). It is recommended that the Government and collaborating agencies should intensify efforts in improving access to emergency contraceptives among the undergraduates.
Optimal dynamic treatment allocation

In a treatment allocation problem the individuals to be treated often arrive gradually. Initially, when the first treatments are made, little is known about the effect of the treatments but as more treatments are assigned the policy maker learns about their effects by observing outcomes. Thus, there is a tradeoff between exploring the available treatments to learn about their merits and exploiting the best treatment, i.e. administering it as often as possible, in order to maximise the cumulative welfare of all the assignments made. Furthermore, a policy maker may not only be interested in the expected effect of the treatment but also its riskiness. Thus, we allow the welfare function to depend on the first and second moments of the distribution of treatment outcomes. We propose a dynamic treatment policy which attains the minimax optimal regret relative to the unknown best treatment in this dynamic setting. We allow for the data to arrive in batches as, say, unemployment programs only start once a month or blood samples are only send to the laboratory for investigation in batches. Furthermore, we show that the minimax optimality does not come at the price of overly aggressive experimentation as we provide upper bounds on the expected number of times any suboptimal treatment is assigned. We also consider the case where the outcome of a treatment is only observed with delay as it may take time for the treatment to work. Thus, a doctor faces a tradeoff between getting imprecise information quickly by making the measurement soon after the treatment is given or getting precise information later at the expense of less information for the individuals who are treated in the meantime. Finally, using Danish register data, we show how our treatment policy can be used to assign unemployed to active labor market policy programs in order to maximise the probability of ending the unemployment spell.
Model Reduction and Neural Networks for Parametric PDEs

We develop a general framework for data-driven approximation of input-output maps between infinite-dimensional spaces. The proposed approach is motivated by the recent successes of neural networks and deep learning, in combination with ideas from model reduction. This combination results in a neural network approximation which, in principle, is defined on infinite-dimensional spaces and, in practice, is robust to the dimension of finite-dimensional approximations of these spaces required for computation. For a class of input-output maps, and suitably chosen probability measures on the inputs, we prove convergence of the proposed approximation methodology. Numerically we demonstrate the effectiveness of the method on a class of parametric elliptic PDE problems, showing convergence and robustness of the approximation scheme with respect to the size of the discretization, and compare our method with existing algorithms from the literature.