相关论文: Multi-Layer Potfit: An Accurate Potential Represen…

In this paper we motivate, formulate and analyze the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) equations for molecular systems under Coulomb interaction. They consist in approximating the N-particle Schrodinger wavefunction…

The Multilevel Monte Carlo (MLMC) method has proven to be an effective variance-reduction statistical method for Uncertainty Quantification (UQ) in Partial Differential Equation (PDE) models, combining model computations at different levels…

Nonequilibrium dynamical mean-field theory (DMFT) solves correlated lattice models by obtaining their local correlation functions from an effective model consisting of a single impurity in a self-consistently determined bath. The recently…

In this paper, we introduce multi-task learning (MTL) to data harmonization (DH); where we aim to harmonize images across different acquisition platforms and sites. This allows us to integrate information from multiple acquisitions and…

One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…

Space plasma simulations have seen an increase in the use of magnetohydrodynamic (MHD) with embedded Particle-in-Cell (PIC) models. This combined MHD-EPIC algorithm simulates some regions of interest using the kinetic PIC method while…

We propose a novel method to reconstruct the 3D shapes of transparent objects using hand-held captured images under natural light conditions. It combines the advantage of explicit mesh and multi-layer perceptron (MLP) network, a hybrid…

The liquid-gas density ratio is a key property of multiphase flow methods to model real fluid systems. Here, a chemical-potential multiphase lattice Boltzmann method is constructed to realize extremely large density ratios. The simulations…

Elliptical factor models play a central role in modern high-dimensional data analysis, particularly due to their ability to capture heavy-tailed and heterogeneous dependence structures. Within this framework, Tyler's M-estimator (Tyler,…

High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional mechanical properties and the vast compositional space for new HEAs. However, understanding their novel physical mechanisms and then using these…

Solving geometric tasks involving point clouds by using machine learning is a challenging problem. Standard feed-forward neural networks combine linear or, if the bias parameter is included, affine layers and activation functions. Their…

We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon diamond and lithium hydride solids. We assess the accuracy…

Although modern LLMs are aligned with human values during post-training, robust moderation remains essential to prevent harmful outputs at deployment time. Existing approaches suffer from performance-efficiency trade-offs and are difficult…

Aiming at drastic speedup for point-feature embeddings at test time, we propose a new framework that uses a pair of multi-layer perceptrons (MLP) and a lookup table (LUT) to transform point-coordinate inputs into high-dimensional features.…

We present a Lagrangian Heterogeneous Multiscale Method (LHMM) for simulating the non-Newtonian rheology of polymer melts in complex two-dimensional flows. The method couples Dissipative Particle Dynamics (DPD) at the microscale with a…

The pseudopotential model within the Lattice Boltzmann Method (LBM) framework has emerged as a prominent approach in computational fluid dynamics due to its dual strengths in physical intuitiveness and computational tractability. However,…

The ability to simulate the partial differential equations (PDE's) that govern multi-phase flow in porous media is essential for different applications such as geologic sequestration of CO2, groundwater flow monitoring and hydrocarbon…

Multilayer perceptrons (MLP), or fully connected artificial neural networks, are known for performing vector-matrix multiplications using learnable weight matrices; however, their practical application in many machine learning tasks,…

Multidimensional scaling (MDS) is a popular dimensionality reduction techniques that has been widely used for network visualization and cooperative localization. However, the traditional stress minimization formulation of MDS necessitates…