Extracting Interaction Kernels for Many-Particle Systems by a Two-Phase ApproachThis paper presents a two-phase method for learning interaction kernels of stochastic many-particle systems. After transforming stochastic trajectories of every particle into the particle density…Yangxuan Shi, Wuyue Yang, Liu Hong·Jan 1, 2025SaveLearn
AI and Quantum Computing in Binary Photocatalytic Hydrogen ProductionPhotocatalytic water splitting has emerged as a sustainable pathway for hydrogen production, leveraging sunlight to drive chemical reactions. This review explores the integration of density…Dennis Delali Kwesi Wayo, Leonardo Goliatt, Darvish Ganji·Dec 31, 2024SaveLearn
Exploring Quantum-Dot Engineered Solid-State Photon Upconversion in PbS:Yb3+,Er3+/CuBiO Using Density Functional Theory and Machine Learning Methods for Water SplittingThis study presents a comprehensive numerical analysis of a quantum-dot-engineered heterostructure, PbS:Yb3+,Er3+/CuBiO, optimized for water splitting applications. Using density functional…Dennis Delali Kwesi Wayo, Vladislav Kudryashov, Mirat Karibayev et al.·Dec 31, 2024SaveLearn
Programming guide for solving constraint satisfaction problems with tensor networksConstraint satisfaction problems (CSPs) are a class of problems that are ubiquitous in science and engineering. It features a collection of constraints specified over subsets of variables. A CSP can…Xuanzhao Gao, Xiaofeng Li, Jinguo Liu·Dec 31, 2024SaveLearn
DeepF-fNet: a physics-informed neural network for vibration isolation optimizationStructural optimization is essential for designing safe, efficient, and durable components with minimal material usage. Traditional methods for vibration control often rely on active systems to…A. Tollardo, F. Cadini, M. Giglio et al.·Dec 30, 2024SaveLearn
EdSr: A Novel End-to-End Approach for State-Space Sampling in Molecular Dynamics SimulationThe molecular dynamics (MD) simulation technique has been widely used in complex systems, but the accessible time scale is limited due to the requirement of small integration timesteps. Here, we…Hai-Ming Cao, Bin Li·Dec 30, 2024SaveLearn
Physics consistent machine learning framework for inverse modeling with applications to ICF capsule implosionsIn high energy density physics (HEDP) and inertial confinement fusion (ICF), predictive modeling is complicated by uncertainty in parameters that characterize various aspects of the modeled system,…Daniel A. Serino, Evan Bell, Marc Klasky et al.·Dec 28, 2024SaveLearn
Direct minimization on the complex Stiefel manifold in Kohn-Sham density functional theory for finite and extended systemsDirect minimization method on the complex Stiefel manifold in Kohn-Sham density functional theory is formulated to treat both finite and extended systems in a unified manner. This formulation is…Kai Luo, Tingguang Wang, Xinguo Ren·Dec 25, 2024SaveLearn
Characteristic Mode Analysis of Acoustic ScatterersThe explicit connection between the transition matrix and boundary element method integral operators is formulated. This enables the calculation of characteristic modes via eigenvalue problems…Lukas Jelinek, Kurt Schab, Viktor Hruska et al.·Dec 24, 2024SaveLearn
A CNN-based particle tracking method for large-scale fluid simulations with Lagrangian-Eulerian approachesA novel particle tracking method based on a convolutional neural network (CNN) is proposed to improve the efficiency of Lagrangian-Eulerian (L-E) approaches. Relying on the successive neighbor search…Xuan Luo, Zichao Jiang, Yi Zhang et al.·Dec 24, 2024SaveLearn
On the improved performances of FLUKA v4-4.0 in out-of-field proton dosimetryA new model for the nuclear elastic scattering of protons below 250 MeV has been recently included in FLUKA v4-4.0, motivated by the evaluation of radiation effects in electronics. Nonetheless,…Alexandra-Gabriela Şerban, Juan Alejandro de la Torre González, Marta Anguiano et al.·Dec 24, 2024SaveLearn
OpenMM-Python-Force: Deploying Accelerated Python Modules in Molecular Dynamics SimulationWe present OpenMM-Python-Force, a plugin designed to extend OpenMM's functionality by enabling integration of energy and force calculations from external Python programs via a callback mechanism.…Zhi Wang, Wen Yan·Dec 24, 2024SaveLearn
Precision Evaluation Criteria for Simulation Algorithms in Infinite Systems: A Network Model-Based ApproachAs the particle count escalates, the computational demands of diverse simulation algorithms surge, paralleled by a marked enhancement in accuracy. The question arises whether this heightened…Yonglong Ding·Dec 23, 2024SaveLearn
An automated framework for exploring and learning potential-energy surfacesMachine learning has become ubiquitous in materials modelling and now routinely enables large-scale atomistic simulations with quantum-mechanical accuracy. However, developing machine-learned…Yuanbin Liu, Joe D. Morrow, Christina Ertural et al.·Dec 21, 2024SaveLearn
An explainable operator approximation framework under the guideline of Green's functionTraditional numerical methods, such as the finite element method and finite volume method, adress partial differential equations (PDEs) by discretizing them into algebraic equations and solving these…Jianghang Gu, Ling Wen, Yuntian Chen et al.·Dec 21, 2024SaveLearn
Development of a Weakly Compressible Solver for Incompressible Two-Phase FlowsIn this paper, a novel fully-explicit weakly compressible solver is developed for solving incompressible two-phase flows. The two-phase flow is modelled by coupling the general pressure equation,…Ashley Melvin, J. C. Mandal·Dec 20, 2024SaveLearn
Learning charges and long-range interactions from energies and forcesAccurate modeling of long-range forces is critical in atomistic simulations, as they play a central role in determining the properties of materials and chemical systems. However, standard machine…Dongjin Kim, Daniel S. King, Peichen Zhong et al.·Dec 19, 2024SaveLearn
Velocity Jumps for Molecular DynamicsWe introduce the Velocity Jumps approach, denoted as JUMP, a new class of Molecular dynamics integrators, replacing the Langevin dynamics by a hybrid model combining a classical Langevin diffusion…Nicolaï Gouraud, Louis Lagardère, Olivier Adjoua et al.·Dec 19, 2024SaveLearn
Resonance modes in microstructured photonic waveguides: Efficient and accurate computation based on AAA rational approximationWe present a framework for the efficient and accurate computation of resonance modes in photonic waveguides. The framework is based on AAA rational approximation with the application of special light…Felix Binkowski, Fridtjof Betz, Martin Hammerschmidt et al.·Dec 18, 2024SaveLearn
Data-Driven Catalyst Design: A Machine Learning Approach to Predicting Electrocatalytic Performance in Hydrogen Evolution and Oxygen Evolution ReactionsThe transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive…Vipin K E, Prahallad Padhan·Dec 17, 2024SaveLearn
A Multigrid Graph U-Net Framework for Simulating Multiphase Flow in Heterogeneous Porous MediaNumerical simulation of multi-phase fluid dynamics in porous media is critical to a variety of geoscience applications. Data-driven surrogate models using Convolutional Neural Networks (CNNs) have…Jiamin Jiang, Jingrun Chen, Zhouwang Yang·Dec 17, 2024SaveLearn
Fast automatically differentiable matrix functions and applications in molecular simulationsWe describe efficient differentiation methods for computing Jacobians and gradients of a large class of matrix functions including the matrix logarithm (A) and p-th roots A1p.…Tina Torabi, Timon S Gutleb, Christoph Ortner·Dec 17, 2024SaveLearn
A hierarchical splines-based h-adaptive isogeometric solver for all-electron Kohn--Sham equationIn this paper, a novel h-adaptive isogeometric solver utilizing high-order hierarchical splines is proposed to solve the all-electron Kohn--Sham equation. In virtue of the smooth nature of…Tao Wang, Yang Kuang, Ran Zhang et al.·Dec 17, 2024SaveLearn
van der Waals Torque in 2D Materials Induced by Interaction between Many-Body Charge Density FluctuationsVan der Waals torque determines the relative rotational motion between anisotropic objects, being of relevance to low-dimensional systems. Here we demonstrate a substantial torque between anisotropic…Zepu Kou, Yuquan Zhou, Zonghuiyi Jiang et al.·Dec 16, 2024SaveLearn
Efficient hybrid-functional-based force and stress calculations for periodic systems with thousands of atomsWe present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional…Peize Lin, Yuyang Ji, Lixin He et al.·Dec 15, 2024SaveLearn