Molecular modeling is widely utilized in subjects including but not limited to physics, chemistry, biology, materials science and engineering. Impressive progress has been made in development of theories, algorithms and software packages. To divide and conquer, and to cache intermediate results have been long standing principles in development of algorithms. Not surprisingly, Most of important methodological advancements in more than half century of molecule modeling are various implementations of these two fundamental principles. In the mainstream classical computational molecular science based on force fields parameterization by coarse graining, tremendous efforts have been invested on two lines of algorithm development. The first is coarse graining, which is to represent multiple basic particles in higher resolution modeling as a single larger and softer particle in lower resolution counterpart, with resulting force fields of partial transferability at the expense of some information loss. The second is enhanced sampling, which realizes "dividing and conquering" and/or "caching" in configurational space with focus either on reaction coordinates and collective variables as in metadynamics and related algorithms, or on the transition matrix and state discretization as in Markov state models. For this line of algorithms, spatial resolution is maintained but no transferability is available. Deep learning has been utilized to realize more efficient and accurate ways of "dividing and conquering" and "caching" along these two lines of algorithmic research. We proposed and demonstrated the local free energy landscape approach, a new framework for classical computational molecular science and a third class of algorithm that facilitates molecular modeling through partially transferable in resolution "caching" of distributions for local clusters of molecular degrees of freedom. Differences, connections and potential interactions among these three algorithmic directions are discussed, with the hope to stimulate development of more elegant, efficient and reliable formulations and algorithms for "dividing and conquering" and "caching" in complex molecular systems.

This paper proposes a new dynamic analysis of reasoning. It makes the following contributions. First, the current states of the psychology of reasoning are critically reviewed from theoretical and empirical perspectives. The long-standing controversies between logicians and psychologists are clarified by introducing the gauge theoretic structure. The debates between the mental logic theory and the mental models theory are carefully reviewed by identifying the problem types used in the empirical studies. Certain mental fluctuations are found and a quantum theoretic solution is examined. Second, it solves the measurement problem within the Hamiltonian framework. The modeling structure underlying reasoning dynamics is the electrodynamics. They are both the single-charge dynamic systems sharing the U(1) symmetry. The mental logic theory and the mental models theory are now characterized as wavefunctions in a unified account of the dynamic analysis with the yes/no measurements. The stochastic sampling method is introduced to solve the measurement problem, which has a wide range of applications in social sciences. Third, a novel metatheoretic framework of reasoning dynamics within Lagrangian framework is proposed. It solves the “Man vs. Men” problem via gauge theoretic modeling, by making the distinction between the global level and the local level. At each level, the gauge transformations are applied to achieve the global symmetry and the local gauge symmetry. It explains the meanings of the gauge principle and the Nether theorem. Fourth, the special theory of relativity is applied to address the “Man vs. Men” problem. It explains how to draw the global language cone and the individualized local language cones. Finally, it points out that borrowing modeling methods from physics has a long tradition in psychology. The present work utilizes the conceptual and modeling methods found in modern theoretical physics.

For many years, energy monitoring at the most disaggregate level has been mainly sought through the idea of Non-Intrusive Load Monitoring (NILM). Nevertheless, a practical application of this concept in the residential sector should address the underlying concerns raised by the technical specifications of case studies. From one side, such an operation must handle common matters related to the essence of any NILM system. Although this aspect has been thoroughly investigated by basic research, it is limited to the properties of public datasets. On the other side, it must deal with specific concerns corresponding to uncommon situations. These circumstances impose further restrictions on existent NILM schemes, however, they have been overlooked due to the lack of pertinent databases to scrutinize. Accordingly, this paper presents applied research on a potential solution to NILM for Quebec residences. It carries out a relevant investigation into the multi-faceted nature of this problem in order to reveal barriers to feasible implementations in the context of Quebec. This work commences with a concise discussion about the NILM idea to highlight its essential requirements for a fruitful practice. Afterward, it provides a comparative statistical analysis to represent the specificity and potential challenges of the case study in accordance with NILM necessities. For this purpose, the examination exploits data from real-world measurement systems in the same and European regions. Subsequently, this study focuses on a load identification exercise by proposing a combinatory approach that utilizes the promise of sub-meter smart technologies to integrate the intrusive aspect of load monitoring with the non-intrusive one. The former is aimed at extracting overall heating demand from the aggregate one by a supervised procedure based on Deep Learning (DL) models while the latter is designed for disaggregating the residual load through an unsupervised process on the basis of clustering techniques. The results demonstrate that geographically-dependent cases create electricity consumption scenarios under which existing NILM methods can be questioned. From a realistic standpoint, this research elaborates on critical remarks to realize viable NILM systems, particularly, in Quebec houses.

The cyclic regeneration of human endometrium is guaranteed by the proliferative capacity of Endometrial Mesenchymal Stromal Cells (E-MSCs). Due to this, the autologous infusion of E-MSCs has been proposed to support endometrial growth in a wide range of gynecological diseases. We aimed to compare two different endometrial sampling methods, the surgical curettage and the Vacuum Aspiration Biopsy Random Assay, and to validate a novel xeno-free method to culture human E-MSCs. Six E-MSCs cell lines were isolated after a mechanical tissue homogenization and cultured using human platelet lysate. E-MSCs were characterized for the colony formation capacity, proliferative potential and multilineage differentiation. The expression of mesenchymal and stemness markers was tested by FACS analysis and Real-Time PCR, respectively. Chromosomal alterations were evaluated by karyotype analysis, whereas tumorigenic capacity and invasiveness were tested by soft agar assay. Both endometrial sampling techniques allowed to efficiently isolate and expand E-MSCs using a xeno-free method preserving their mesenchymal and stemness phenotype, proliferative potential and multi-lineage differentiation ability during the culture. No chromosomal alterations and invasive/tumorigenic capacity were observed. Herein we report the first evidence of efficient E-MSCs isolation and culture in Good Manufacturing Practice compliance conditions, suggesting Vabra endometrial sampling as alternative to surgical curettage.

Mapping vegetation species is critical to facilitate related quantitative assessment, and for invasive plants mapping their distribution is important to enhance monitoring and controlling activities. Integrating high resolution multispectral remote sensing (RS) image and lidar (light detection and ranging) point clouds can provide robust features for vegetation mapping. However, using multiple source of high-resolution RS data for vegetation mapping at large spatial scale can be both computationally and sampling intensive. Here we designed a two-step classification workflow to decrease computational cost and sampling effort, and to increase classification accuracy by integrating multispectral and lidar data to derive spectral, textural, and structural features for mapping target vegetation species. We used this workflow to classify kudzu, an aggressive invasive vine, in the entire Knox County (1,362 km2) of Tennessee, the United States. Object-based image analysis was conducted in the workflow. The first-step classification used 320 kudzu samples and extensive coarsely labeled samples (based on national land cover) to generate an overprediction map of kudzu using random forest (RF). For the second step, 350 samples were randomly extracted from the overpredicted kudzu and labeled manually for the final prediction using RF and support vector machine (SVM). Computationally intensive features were only used for the second-step classification. SVM had constantly better accuracy than RF, and the Producer’s Accuracy, User’s Accuracy, and Kappa for the SVM model on kudzu was 0.94, 0.96, and 0.90, respectively. SVM predicted 1010 kudzu patches covering 1.29 km2 in Knox County. We found the sample size of kudzu used for algorithm training impacted the accuracy and number of kudzu predicted. The proposed workflow could also improve sampling efficiency and specificity. Our workflow had much higher accuracy than the traditional method conducted in this research, and could be easily implemented to map kudzu in other regions or other vegetation species.

Distributed tracing is a cutting-edge technology for monitoring, managing, and troubleshooting native cloud applications. It offers a more comprehensive and continuous observability, surpassing traditional logging methods, and is indispensable for navigating modern complex software architectures. However, the sheer volume of generated traces is staggering in distributed applications, and direct storage and utilization of every trace are impractical due to associated operational costs. This entails a sampling strategy to select which traces warrant storage and analysis. Historically, sampling methods have included a rate-based approach, often relying heavily on a manual configuration. There is a need for a more intelligent approach, and we propose a hierarchical sampling methodology to address multiple requirements concurrently. Initial rate-based sampling mitigates the overwhelming volume of traces, as no further analysis can be performed on this level. In the next stage, more nuanced analysis is facilitated based on the previous foundation, incorporating information regarding trace properties and ensuring the preservation of vital process details even under extreme conditions. This comprehensive approach not only aids in the visualization and conceptualization of applications but also enables more targeted analysis in later stages. As we delve deeper into the sampling hierarchy, the technique becomes tailored to specific purposes, such as simplifying application troubleshooting. In this context, the sampling strategy prioritizes the retention of erroneous traces from dominant processes, thus facilitating the identification and resolution of underlying issues. The focus of this paper is to reveal the impact of the sampling on troubleshooting efficiency. Leveraging intelligent and explainable artificial intelligence solutions enables the detection of malfunctioning microservices and provides transparent insights into root causes. We advocate for using rule-induction systems, which offer explainability and efficacy in decision-making processes. By integrating advanced sampling techniques with machine learning-driven intelligence, we empower organizations to navigate the complexities of large-scale distributed cloud environments effectively.

In this paper study, we develop a Bayesian Network model selection principle that address addresses the incommensurability of network features obtained from incongruous datasets and overcomes performance irregularities of the Minimum Description Length model selection principle. This is achieved (i) by approaching model evaluation as a classification problem, (ii) by estimating the effect that sampling error has on the satisfiability of conditional independence criterion, as reflected by Mutual Information, and (iii) by utilizing this error estimate to penalize uncertainty in the Minimum Uncertainty (MU) model selection principle. We validate our findings numerically and demonstrate the performance advantages of the MU criterion. Finally, we illustrate the advantages of the new model evaluation framework on a tRNA structural biology example.

The ISO 2859 and ISO 3951 series provide acceptance sampling procedures for lot inspection, allowing both sample size and acceptance rule to be determined, starting from a specific value either for the consumer or producer risk. However, insufficient resources often make it difficult to implement “ISO sampling plans.” In cases where the sample size is determined by external constraints, the focus shifts from determining sample size to determining consumer and producer risks. Moreover, if the sample size is very low (e.g. one single item), prior information should be included in the statistical analysis. For this reason, it makes sense to work within a Bayesian theoretical framework, such as that described in JCGM 106. Accordingly, the approach from JCGM 106 is adopted and broadened so as to allow application to lot inspection. The discussion is based on a “real-life” example of lot inspection on the basis of a single item. Starting from simple assumptions, expressions for both the prior and posterior distributions are worked out, and it is shown how the concepts from JCGM 106 can be reinterpreted in the context of lot inspection. Conceptual differences regarding the definition of consumer and producer risks in JCGM 106 and in the ISO acceptance sampling standards are elucidated and a numerical example is provided.

Longitudinal image registration of pulmonary computed tomography (PCT) images may serve as an essential tool for investigating the relationship between radiation dose distribution and the occurrence and phenotype of radiation-induced lung disease (RILD). Although numerous longitudinal registration algorithms have been developed for PCT, most similarity-based approaches are not suitable for PCT involving RILD due to the complex tissue variation between two PCT images. Moreover, conventional feature-based approaches might fail to find a sufficient number of matched pairs of feature points due to the disparate lung deformation caused by breathing and RILD. To overcome the challenges resulting from RILD, component structure coherence point drift (CSCPD) was proposed to establish a deformation model by decomposing the chest into several components and matching them with individual parameters based on coherence point drift (CPD). Moreover, a regional vascular point matching (RVPM) algorithm was proposed to generate a vascular subtree and to substantially increase the number of corresponding pairs between two images. Eventually, the components were recomposed and aligned by a thin plate spline algorithm. A performance assessment on 15 pairs of PCT images of patients with RILD yielded recall and precision values of 0.85 and 0.89 for RVPM, respectively. Moreover, the target registration error of CSCPD with RVPM (2.3 ± 1.79) was significantly better than that of conventional CPD with RVPM (2.95 ± 1.89) and conventional CPD (5.04 ± 2.87). Therefore, the proposed registration system is robust enough to address the disparate deformation of lungs with RILD, and it improves registration accuracy within the parenchyma.

Abstract: Mass spectrometry research laboratories reported multiple probes for ambient ionization in the last years. Combining them with a mechanical moving stage enables automated sampling and imaging applications. We developed a robotic platform, which is based on RepRap 3D-printer components, and therefore easy to reproduce and to adopt for custom prototypes. The minimal step width of the Open LabBot is 12.5 μm, and the sampling dimensions (x, y, z) are 18 × 15 × 20 cm. Adjustable rails in an aluminium frame construction facilitate the mounting of additional parts such as sensors, probes, or optical components. The Open LabBot uses industry-standard G-code for its control. The simple syntax facilitates the programming of the movement. We developed two programs: 1) LABI-Imaging, for direct control via a USB connection and the synchronization with MS data acquisition. 2) RmsiGUI, which integrates all steps of mass spectrometry imaging: The creation of G-code for robot control, the assembly of imzML files from raw data and the analysis of imzML files. We proved the functionality of the system by the automated sampling and classification of essential oils with a PlasmaChip probe. Further, we performed an ambient ionization mass spectrometry imaging (AIMSI) experiment of a lime slice with laser desorption low-temperature plasma (LD-LTP) ionization, demonstrating the integration of the complete workflow in RmsiGUI. The design of the Open LabBot and the software are released under open licenses to promote their use and adoption in the instrument developers’ community.

Enhanced food and nutrition security remains a primary goal for every community. Several interventions have been promoted in dry areas to improve issues on food and nutrition security. However, studies on the level of knowledge, cultural norms, perceptions and attitudes that are key drivers in adoption and uptake to highlight gaps and provide evidence for improvement are limited. This study investigated variables influencing the adoption and implementation of an integrated crop-dairy goat farming system in Elgeyo Marakwet. A descriptive cross-sectional survey entailing qualitative and quantitative approaches among farmers practicing integrated farming was undertaken. A thematic questionnaire was used to collect quantitative data, while key informant interviews and focus groups discussions were used in qualitative research. This study utilized the multi-stage sampling procedure to sample the farmers and sample size was calculated based on Krejcie and Morgan table. Data analysis for quantitative data was done using SPSS software while qualitative data utilized N-vivo software The findings show that farmers have knowledge on the integrated farming system. Age, level of education, land size, gender, perceptions and attitudes influence adoption. Small animals like dairy goats are associated to women in this community hence increasing their participation in access, control and decision making of agricultural resources. The key findings of this study provide baseline data that can form evidence to help inform policy on the indicators contributing to adoption of integrated crop-dairy goat systems to enhance food and nutrition security

A new attack against the Kirchhoff-Law-Johnson-Noise (KLJN) key distribution system is introduced. The attack is based on 1) Utilizing the dc-voltage-source - which we put at Alice’s end in our mathematical modeling of the attack-that could exist due to errors, imbalances, Electromagnetic interference and etc.2) On studying the number of samples per bit in the security key that the measured Alice/Bob voltages exceeds or falls below a threshold voltage, respectively. The threshold voltage is the average between dc voltages across low and high resistors- generated by a dc-voltage source. We count the number of samples the voltage at Bob’s end (containing both the noise and dc components) exceeds the threshold voltage and how many times it falls below the threshold to judge whether the resistor can be guessed as low or high for every cycle. Also for a pre-specified key-length we count the number of high resistance estimations per bit –at Bob’s end-according to the previous criterion and the non-successful estimations per bit to judge the final guessed resistor value at Alice’s end and Bob’s end, where if we have more bits with most of its measured samples are above the threshold voltage then we will predict Bob’s resistance as high resistance, otherwise we predict Bob’s resistance to be low resistance. The Simulation was conducted and the attack proved that it is successful unless the temperature increased dramatically to ranges more than a threshold temperature ~ Kelvin that increases when the number of samples per bit increases.

In the dynamic landscape of the telecommunications industry, understanding and mitigating customer churn is paramount for maintaining competitive advantage and sustaining revenue streams. This comprehensive literature review delves into the intricacies of customer churn prediction, a crucial aspect in fortifying the bond between telecom businesses and their customers. The review methodically analyzes 11 articles published between 2000 and March 2024, spotlighting the strategic role of Customer Relationship Management and the prevalence of high churn rates that necessitate a shift from customer acquisition to retention strategies. Furthermore, the review navigates through the challenges inherent in churn prediction, including the complexities of managing large, imbalanced, and noisy datasets and the intricacies involved in model selection and optimization. Despite these challenges, the paper highlights the superior capability of machine learning techniques in handling complex datasets to provide accurate predictions, albeit acknowledging their practical complexities. The main aim of the study is to provide an overview, serving as a knowledge base for researchers interested in machine learning techniques within the realm of telecommunications.

Limiting harm to organisms via genetic sampling is an important consideration for rare species. Nondestructive sampling techniques have been developed to address this issue in freshwater mussels. Two methods, visceral swabbing and tissue biopsies, have proven to be effective for DNA sampling, though it is unclear as to which method is preferable for genotyping-by-sequencing (GBS). Tissue biopsies may cause undue stress and damage to organisms, while visceral swabbing potentially reduces the chance of such harm. Our study compared the efficacy of these two DNA sampling methods for generating GBS data for the Unionid freshwater mussel, Texas Pigtoe (Fusconaia askewi). Our results find both methods generate quality sequence data, though some considerations are in order. Tissue biopsies produced significantly higher DNA concentrations and larger numbers of reads when compared to swabs, though there was no significant association between starting DNA concentration and number of reads generated. Swabbing produced greater sequence depth (more reads per sequence) while tissue biopsies revealed greater coverage across the genome (at lower sequence depth). Patterns of genomic variation as characterized in principal component analyses were similar regardless of the sampling method, suggesting that the less invasive swabbing is a viable option for producing quality GBS data in these organisms.

Downwind odor characteristics can be very different depending upon the size of the upwind point-source, interim topography, and wind conditions. At one extreme, the downwind odor plume from a relatively large, confined animal feeding operation (CAFO), located on a flat open plain and under stable, near-straight-line wind conditions can be rather broad, sustained and predictable relative to a fixed receptor site downwind. In contrast, the plume from a small point-source (e.g., a roof vent stack) located on irregular topography and under rapidly shifting wind conditions can be intermittent and fleeting. These transient odor events can be surprisingly intense and offensive, in spite of their fleeting occurrence and perception. This work reports on efforts to optimize an environmental odor sampling strategy, which is optimized for the challenges of (1) sampling of such transient odor 'spikes' and (2) the prioritization of odors/odorants from multiple, closely co-located point-sources, under such transient event conditions. Protocol refinement has emerged by way of 2 environmental odor assessment projects which have been undertaken on behalf of the Missouri Department of Natural Resources. The challenge of transient odor events has been mitigated utilizing rapid, odor cued whole-air grab capture sampling into metalized-FEP gas sampling bags, followed by immediate adsorption transfer onto SPME fibers or sorbent tubes for stabilization during the shipment and storage interval between collection and final analysis. Initial results demonstrated approximately 11 fold increases in target odorant yields for 900 mL sorbent tube transfers from 2-3 second 'burst' odor event bag-captures, as compared to equivalent direct collections at the same downwind receptor location but during perceived (stable) odor 'lull' periods. Results-to-date targeting refinement and field trials of this integrated environmental odor assessment strategy are presented. Preliminary application targeting general odor sampling and point-source differentiation utilizing tracer gases is also presented.

Current prenatal genetic evaluation showed a significantly increase in non-invasive screening and the reduction of invasive diagnostic procedures. To evaluate the diagnostic efficacy on detecting common aneuploidies, structural chromosomal rearrangements and pathogenic copy number variants (pCNV), we performed a retrospective analysis on a case series initially analyzed by aneuvysion fluorescence in situ hybridization (FISH) and karyotyping then followed by array comparative genomic hybridization (aCGH). Of the 386 cases retrieved from the past decade, common aneuploidies were detected in 137 cases (35.5%), other chromosomal structural rearrangements were detected in four cases (1%), and pCNV were detected in five cases (1.3%). The relative frequencies for common aneuploidies suggested a under detection of sex chromosome aneuploidies. Approximately 9.5% of cases with common aneuploidies showed a mosaic pattern. Inconsistent results between FISH and karyotyping were noted in cases with pseudo-mosaicism introduced by culture artifact or variable cellular proliferation from cells with mosaic karyotypic complements under in vitro cell culture. Based on findings from this case series, cell-based FISH and karyotyping should be performed to detect common aneuploidies, structural chromosomal abnormalities, and mosaic pattern. DNA-based aCGH and reflex FISH should be performed to detect and confirm genomic imbalances and pCNV. Practice points to ensure the diagnostic accuracy and efficacy were summarized.

The Mediterranean basin is a hot spot of climate change where the Posidonia oceanica (L.) Delile (PO) and other seagrass are under stress due to its effect on marine habitats and the rising influence of anthropogenic activities (tourism, fishery). The PO and seabed ecosystems, in the coastal environments of Pantelleria and Lampedusa, suffer additional growing impacts from tourism in synergy with specific stress factors due to increasing vessel traffic for supplying potable water, fossil fuels for electrical power generation. Earth Observation (EO) data, provided by high resolution (HR) multi/hyperspectral operative satellite sensors of the last generation (i.e. Sentinel 2 MSI and PRISMA) have been successfully tested, using innovative calibration and sea truth collecting methods, for monitoring and mapping of PO meadows under stress, in the coastal waters of these islands, located in the Sicily Channel, to better support the sustainable management of these vulnerable ecosystems. The area of interest in Pantelleria was where the first prototype of the Italian Inertial Sea Wave Energy Converter (ISWEC) for renewable energy production was installed in 2015, and sea truth campaigns on the PO meadows were conducted. The PO of Lampedusa coastal areas, impacted by ship traffic linked to the previous factors and tropicalization effects of Italy southernmost climate change transitional zone, was mapped through a multi/hyper spectral EO-based approach, using training/testing data provided by side scan sonar data, previously acquired. Some advanced machine learning algorithms (MLA) were successfully evaluated with different supervised regression/classification models to map seabed and PO meadow classes and related Leaf Area Index (LAI) distributions in the areas of interest, using multi/hyperspectral data atmospherically corrected via different advanced approaches.