Coupled cluster theory is one of the most popular post-Hartree–Fock methods for ab initio molecular quantum chemistry. The finite-size error of the correlation energy in periodic coupled cluster calculations for thre...
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The nonlinear shallow water equations (SWEs) are widely used to model the unsteady water flows in rivers and coastal areas. In this work, we present a novel class of locally conservative, entropy stable and well-balan...
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The nonlinear shallow water equations (SWEs) are widely used to model the unsteady water flows in rivers and coastal areas. In this work, we present a novel class of locally conservative, entropy stable and well-balanced discontinuous Galerkin (DG) methods for the nonlinear shallow water equation with a non-flat bottom topography. The major novelty of our work is the use of velocity field as an independent solution unknown in the DG scheme, which is closely related to the entropy variable approach to entropy stable schemes for system of conservation laws proposed by Tadmor [22] back in 1986, where recall that velocity is part of the entropy variable for the shallow water equations. Due to the use of velocity as an independent solution unknown, no specific numerical quadrature rules are needed to achieve entropy stability of our scheme on general unstructured meshes in two dimensions. The proposed DG semi-discretization is then carefully combined with the classical explicit strong stability preserving Runge-Kutta (SSP-RK) time integrators [13] to yield a locally conservative, well-balanced, and positivity preserving fully discrete scheme. Here the positivity preservation property is enforced with the help of a simple scaling limiter. In the fully discrete scheme, we re-introduce discharge as an auxiliary unknown variable. In doing so, standard slope limiting procedures can be applied on the conservative variables (water height and discharge) without violating the local conservation property. Here we apply a characteristic-wise TVB limiter [5] on the conservative variables using the Fu-Shu troubled cell indicator [10] in each inner stage of the Runge-Kutta time stepping to suppress numerical oscillations. This fully discrete can be readily applied to various SWEs simulations without dry areas where the water height is close to zero. The case with dry areas need further special attention, where the velocity approximation can be unphysically large near cells with a smal
Antimicrobial peptides (AMPs) play a significant role in guiding drug design, advancing targeted therapies, and cancer treatment research. The function of peptides is highly associated with their three-dimensional str...
Antimicrobial peptides (AMPs) play a significant role in guiding drug design, advancing targeted therapies, and cancer treatment research. The function of peptides is highly associated with their three-dimensional structure. AMPs particularly favor alpha-helical structures, or alpha-folds, due to their ability to disrupt the protective layers that surround cells effectively and their structural stability. Existing classifiers mainly identify AMPs but overlook their structural fold which can provide valuable insights into their function. To address this limitation, we introduce an innovative multitask classifier that recognizes AMPs and predicts their alphahelical folds simultaneously. Our approach employs k-mers and Transformer networks for efficient, accurate multitask classification. Results on the datasets indicate comparable performance compared to single-task methods in half the time and complexity.
This paper presents two remarkable phenomena associated with the heat equation with a time delay: namely, the propagation of singularities and periodicity. These are manifested through a distinctive mode of propagatio...
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We present an asymptotic analysis of a stochastic two-compartmental cell division system with regulatory mechanisms inspired by Getto et al. (2013). The hematopoietic system is modeled as a two-compartment system, whe...
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Voltage distribution in sub-cellular micro-domains such as neuronal synapses, small protrusions or dendritic spines regulates the opening and closing of ionic channels, energy production and thus cellular homeostasis ...
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We describe a curious structure of the special orthogonal, special unitary, and symplectic groups that has not been observed, namely, they can be expressed as matrix products of their corresponding Grassmannians reali...
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We introduce a class of generic spike-and-slab priors for high-dimensional linear regression with grouped variables and present a Coordinate-ascent Variational Inference (CAVI) algorithm for obtaining an optimal varia...
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A distributed denial-of-service (DDoS) is a malicious attempt by attackers to disrupt the normal traffic of a targeted server, service or network. This is done by overwhelming the target and its surrounding infrastruc...
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A distributed denial-of-service (DDoS) is a malicious attempt by attackers to disrupt the normal traffic of a targeted server, service or network. This is done by overwhelming the target and its surrounding infrastructure with a flood of Internet traffic. The multiple compromised computer systems (bots or zombies) then act as sources of attack traffic. Exploited machines can include computers and other network resources such as IoT devices. The attack results in either degraded network performance or a total service outage of critical infrastructure. This can lead to heavy financial losses and reputational damage. These attacks maximise effectiveness by controlling the affected systems remotely and establishing a network of bots called bot networks. It is very difficult to separate the attack traffic from normal traffic. Early detection is essential for successful mitigation of the attack, which gives rise to a very important role in cybersecurity to detect the attacks and mitigate the effects. This can be done by deploying machine learning or deep learning models to monitor the traffic data. We propose using various machine learning and deep learning algorithms to analyse the traffic patterns and separate malicious traffic from normal traffic. Two suitable datasets have been identified (DDoS attack SDN dataset and CICDDoS2019 dataset). All essential preprocessing is performed on both datasets. Feature selection is also performed before detection techniques are applied. 8 different Neural Networks/ Ensemble/ Machine Learning models are chosen and the datasets are analysed. The best model is chosen based on the performance metrics (DEEP NEURAL NETWORK MODEL). An alternative is also suggested (Next best - Hypermodel). Optimisation by Hyperparameter tuning further enhances the accuracy. Based on the nature of the attack and the intended target, suitable mitigation procedures can then be deployed.
Multi-fidelity approaches are emerging as effective strategies in computational science to handle otherwise intractable tasks like Uncertainty Quantification (UQ), training of Machine Learning (ML) models, and optimiz...
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