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High-throughput preclinical perturbation screens, where the effects of genetic, chemical, or environmental perturbations are systematically tested on disease models, hold significant promise for machine learning-enhanced drug discovery due…
The dielectric response function and its inverse are crucial physical quantities in materials science. We propose an accurate and efficient strategy to invert the dielectric function matrix. The GW approximation, a powerful approach to…
A new decomposition method for nonstationary signals, named Adaptive Local Iterative Filtering (ALIF), has been recently proposed in the literature. Given its similarity with the Empirical Mode Decomposition (EMD) and its more rigorous…
Preconditioners are generally essential for fast convergence in the iterative solution of linear systems of equations. However, the computation of a good preconditioner can be expensive. So, while solving a sequence of many linear systems,…
We present a new technique aimed at preventing plane-wave based total energy and stress calculations from the effect of abrupt changes in basis set size. This s cheme relies on the interpolation of energy as a function of the number of…
Predicting cellular responses to various perturbations is a critical focus in drug discovery and personalized therapeutics, with deep learning models playing a significant role in this endeavor. Single-cell datasets contain technical…
In this paper, a compact third-order gas-kinetic scheme is proposed for the compressible Euler and Navier-Stokes equations. The main reason for the feasibility to develop such a high-order scheme with compact stencil, which involves only…
A preconditioned, multipole-accelerated, Krylov-subspace iterative algorithm for the electromagnetic scattering analysis of three dimensional (3D), arbitrary shaped dielectric structures composed of single and multi-layered dielectric…
It is well-known that the convergence of Krylov subspace methods to solve linear system depends on the spectrum of the coefficient matrix, moreover, it is widely accepted that for both symmetric and unsymmetric systems Krylov subspace…
Inference-time steering enables pretrained diffusion/flow models to be adapted to new tasks without retraining. A widely used approach is the ratio-of-densities method, which defines a time-indexed target path by reweighting…
We combine the newly-constructed Galerkin difference basis with the energy-based discontinuous Galerkin method for wave equations in second order form. The approximation properties of the resulting method are excellent and the allowable…
Parameter Efficient Fine-Tuning (PEFT) is a key technique for adapting a large pretrained model to downstream tasks by fine-tuning only a small number of parameters. Recent methods based on Fourier transforms have further reduced the…
We present a new numerical algorithm and code, ${\sf GFiRe}$, for solving the non-linear evolution of Abelian gauge fields coupled to complex scalar fields in homogeneous and isotropic spacetimes. We adopt a hybrid approach to solving the…
Observational epidemiological studies commonly seek to estimate the causal effect of an exposure on an outcome. Adjustment for potential confounding bias in modern studies is challenging due to the presence of high-dimensional confounding,…
Federated learning faces critical challenges in balancing communication efficiency and model accuracy. One key issue lies in the approximation of update errors without incurring high computational costs. In this paper, we propose a…
The paper considers grad-div stabilized equal-order finite elements (FE) methods for the linearized Navier-Stokes equations. A block triangular preconditioner for the resulting system of algebraic equations is proposed which is closely…
We propose a novel algorithm based on inexact GMRES methods for linear response calculations in density functional theory. Such calculations require iteratively solving a nested linear problem $\mathcal{E} \delta\rho = b$ to obtain the…
Radiative transfer effects need to be taken into account when analysing spectral line observations. When the data are not sufficient for detailed modelling, simpler methods are needed. The escape probability formalism (EPF) is one such…
In this paper, a self-adaptive contractive (SAC) algorithm is proposed for enhanced dynamic phasor estimation in the diverse operating conditions of modern power systems. At a high-level, the method is composed of three stages: parameter…
We develop a novel graph-based trainable framework to maximize the weighted sum energy efficiency (WSEE) for power allocation in wireless communication networks. To address the non-convex nature of the problem, the proposed method consists…