Scalable Data-Driven Basis Selection for Linear Machine Learning Interatomic PotentialsMachine learning interatomic potentials (MLIPs) provide an effective approach for accurately and efficiently modeling atomic interactions, expanding the capabilities of atomistic simulations to…Tina Torabi, Matthias Militzer, Michael P. Friedlander et al.·Apr 23, 2025SaveLearn
High-performance training and inference for deep equivariant interatomic potentialsMachine learning interatomic potentials, particularly those based on deep equivariant neural networks, have demonstrated state-of-the-art accuracy and computational efficiency in atomistic modeling…Chuin Wei Tan, Marc L. Descoteaux, Mit Kotak et al.·Apr 22, 2025SaveLearn
Applicability Evaluation of Selected xAI Methods for Machine Learning Algorithms for Signal Parameters ExtractionMachine learning methods find growing application in the reconstruction and analysis of data in high energy physics experiments. A modified convolutional autoencoder model was employed to identify…Kalina Dimitrova, Venelin Kozhuharov, Peicho Petkov·Apr 22, 2025SaveLearn
clusttraj: A Solvent-Informed Clustering Tool for Molecular ModelingClustering techniques are consolidated as a powerful strategy for analyzing the extensive data generated from molecular modeling. In particular, some tools have been developed to cluster…Rafael Bicudo Ribeiro, Henrique Musseli Cezar·Apr 21, 2025SaveLearn
Stochastic Norton dynamics: An alternative approach for the computation of transport coefficients in dissipative particle dynamicsWe study a novel alternative approach for the computation of transport coefficients at mesoscales. While standard nonequilibrium molecular dynamics (NEMD) approaches fix the forcing and measure the…Xinyi Wu, Xiaocheng Shang·Apr 20, 2025SaveLearn
EXFOR utility codes (ForEXy) and their application to neutron fission cross section evaluationWe developed a set of EXFOR utility codes (ForEXy) to process the information of the experimental nuclear reaction data stored in the EXFOR library. We designed a new JSON format (J4) for the EXFOR…Naohiko Otuka, Vidya Devi, Osamu Iwamoto·Apr 20, 2025SaveLearn
Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing UnitsModeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and design of new materials. This work describes an initial implementation for performing…Valay Agarawal, Rishu Khurana, Cong Liu et al.·Apr 18, 2025SaveLearn
Autodifferentiable Geometric Restraints for Enhanced Sampling Simulations with Classical and Machine Learned Force FieldsThe use of external restraints is ubiquitous in advanced molecular simulation techniques. In general, restraints serve to reduce the configurational space that is available for sampling, thereby…Gustavo R. Pérez-Lemus, Cintia A. Menendez, Yinan Xu et al.·Apr 18, 2025SaveLearn
Modular hybrid machine learning and physics-based potentials for scalable modeling of van der Waals heterostructuresAccurately modeling the structural reconstruction and thermodynamic behavior of van der Waals (vdW) heterostructures remains a significant challenge due to the limitations of conventional force…Hekai Bu, Wenwu Jiang, Penghua Ying et al.·Apr 17, 2025SaveLearn
Modelling and analysis of laser flash experiments using the Cattaneo heat equationThermal diffusivity of solid materials is commonly measured using laser flash analysis. This technique involves applying a heat pulse to the front surface of a small sample of the material and…Elliot J. Carr·Apr 17, 2025SaveLearn
PINNs for Solving Unsteady Maxwell's Equations: Convergence Issues and Comparative Assessment with Compact SchemesPhysics-Informed Neural Networks (PINNs) have recently emerged as a promising alternative for solving partial differential equations, offering a mesh-free framework that incorporates physical laws…Gal G. Shaviner, Hemanth Chandravamsi, Shimon Pisnoy et al.·Apr 16, 2025SaveLearn
A Bidirectional DeepParticle Method for Efficiently Solving Low-dimensional Transport Map ProblemsThis paper aims to efficiently compute transport maps between probability distributions arising from particle representation of bio-physical problems. We develop a bidirectional DeepParticle (BDP)…Tan Zhang, Zhongjian Wang, Jack Xin et al.·Apr 16, 2025SaveLearn
A Navier-Stokes-Peridynamics hybrid algorithm for the coupling of compressible flows and fracturing materialsModeling and simulation of fluid-structure interactions are crucial to the success of aerospace engineering. This work addresses a novel hybrid algorithm that models the close coupling between…Mingshuo Han, Shiwei Hu, Tianbai Xiao et al.·Apr 15, 2025SaveLearn
Generalizability of local neural operator: example for elastodynamic problemsLocal neural operator (LNO) conception has provided a feasible way for scientific computations. The LNO learns transient partial differential equations from random field samples, and then the…Hongyu Li, Ximeng Ye, Lei He et al.·Apr 15, 2025SaveLearn
Fundamental Limits of Characteristic Mode SlopesCharacteristic Mode analysis is a widely used technique in antenna design, providing insight into the fundamental electromagnetic properties of radiating structures. In this paper, we establish…Johan Lundgren, Mats Gustafsson·Apr 14, 2025SaveLearn
SWtools: A Python module implementing iterative solvers for soliton solutions of nonlinear Schr\"odinger-type equationsSolitons are ubiquitous in nature and play a pivotal role in the structure and dynamics of solutions of nonlinear propagation equations. In many instances where solitons exist, analytical expressions…O. Melchert, A. Demircan·Apr 14, 2025SaveLearn
Donor-Acceptor Pairs near Silicon Carbide surfacesDonor-acceptor pairs (DAPs) in wide-bandgap semiconductors are promising platforms for the realization of quantum technologies, due to their optically controllable, long-range dipolar interactions.…Anil Bilgin, Ian N. Hammock, Alexander A. High et al.·Apr 14, 2025SaveLearn
Non-intrusive Auto-detecting and Adaptive Hybrid Scheme for Multiscale Heat Transfer: Thermal Runaway in a Battery PackAccurately capturing and simulating multiscale systems is a formidable challenge, as both spatial and temporal scales can span many orders of magnitude. Rigorous upscaling methods not only ensure…Yinuo Noah Yao, Ilenia Battiato·Apr 14, 2025SaveLearn
An Interoperable Syntax for Gas Scattering Reaction DefinitionWe propose a unified, human-readable, machine-processable novel syntax/notation designed to comprehensively describe reactions, molecules and excitation states. Our notation resolves inconsistencies…Dan Andrei Ciubotaru, Michele Renda, Călin Alexa·Apr 14, 2025SaveLearn
Optimizing excited states in quantum Monte Carlo: A reassessment of double excitationsQuantum Monte Carlo (QMC) methods have proven to be highly accurate for computing excited states, but the choice of optimization strategies for multiple states remains an active topic of…Stuart Shepard, Anthony Scemama, Saverio Moroni et al.·Apr 12, 2025SaveLearn
A GPU-accelerated simulation of rapid intensification of a tropical cyclone with observed heatingThis paper presents a limited-area atmospheric simulation of a tropical cyclone accelerated using GPUs. The OpenACC directive-based programming model is used to port the atmospheric model to the GPU.…Soonpil Kang, Francis X. Giraldo, Seth Camp·Apr 10, 2025SaveLearn
Benchmarking and contrasting exchange-correlation functional differences in response to static correlation in unrestricted Kohn-Sham and a hybrid 1-electron reduced density matrix functional theoryA hybrid Kohn-Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated systems at…Daniel Gibney, Jan-Niklas Boyn·Apr 10, 2025SaveLearn
A modified-residue prescription to calculate dynamical correlation functionsOne of the challenges in using numerical methods to address many-body problems is the multi-dimensional integration over poles. More often that not, one needs such integrations to be evaluated as a…Igor Benek-Lins, Jonathan Discenza, Saurabh Maiti·Apr 9, 2025SaveLearn
Elimination of spurious oscillations on photoemission spectraWe present a method for accurately computing transition probabilities in one-dimensional photoionization problems. Our approach involves solving the time-dependent Schr\"odinger equation and…Martín Barlari, Diego G. Arbó, María Silvia Gravielle et al.·Apr 8, 2025SaveLearn
Hydroxide Mobility in Aqueous Systems: Ab Initio Accuracy with Millisecond TimescalesWe present a multiscale simulation approach for hydroxide transport in aqueous solutions of potassium hydroxide, combining ab initio molecular dynamics (AIMD) simulations with force field ensemble…Jonas Hänseroth, Daniel Sebastiani, Jakob Scholl et al.·Apr 8, 2025SaveLearn