A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline SolidsThermodynamic Integration (TI) is the state-of-the-art computational technique for accurate Gibbs free energy predictions of solids. Conventional TI schemes start from an NVT harmonic reference and…Karel L. K. De Witte, Tom Braeckevelt, Massimo Bocus et al.·Feb 24, 2026SaveLearn
Multiphysics Modelling of the Molten Salt Fast Reactor using NekRS and the Fission Matrix MethodThe Molten Salt Fast Reactor (MSFR) has the particularity that the coolant is also the fuel, which tightens the coupling between neutronics and thermal hydraulics as the fuel circulates through the…Maximiliano Dalinger, Elia Merzari, Saya Lee·Feb 20, 2026SaveLearn
Finding Molecules with Specific Properties: Simulated Annealing vs. EvolutionWe compare the ability of a simulated annealing program and an evolutionary algorithm to find molecules with large molecular average hyperpolarizabilities. This property is an important component of…Dominic Mashak, S. A. Alexander·Feb 17, 2026SaveLearn
Multi-Objective Evolutionary Design of Molecules with Enhanced Nonlinear Optical PropertiesNonlinear optical (NLO) materials are essential for many photonic, telecommunication, and laser technologies, yet discovering better NLO molecules is computationally challenging due to the vast…Dominic Mashak, Jacob Schrum, S. A. Alexander·Feb 17, 2026SaveLearn
Liquid Crystal Theory of BiomembranesBiomembranes, primarily composed of lipid bilayers, are not merely passive barriers but dynamic and complex materials whose shapes are governed by the principles of soft matter physics. This review…Zhong-Can Ou-Yang, Tao Xu·Feb 17, 2026SaveLearn
Neural-POD: A Plug-and-Play Neural Operator Framework for Infinite-Dimensional Functional Nonlinear Proper Orthogonal DecompositionAI for science (AI4Science) models often suffer from discretization: learned representations remain tied to the training grid, limiting transfer across resolutions, solvers and applications. We…Changhong Mou, Binghang Lu, Guang Lin·Feb 17, 2026SaveLearn
Adaptive Uncertainty-Guided Surrogates for Efficient phase field Modeling of Dendritic SolidificationThe high computational cost of phase field simulations remains a major limitation for predicting dendritic solidification in metals, particularly in additive manufacturing, where microstructural…Eider Garate-Perez, Kerman López de Calle-Etxabe, Oihana Garcia et al.·Feb 17, 2026SaveLearn
A comparative study of transformer models and recurrent neural networks for path-dependent composite materialsAccurate modeling of Short Fiber Reinforced Composites (SFRCs) remains computationally expensive for full-field simulations. Data-driven surrogate models using Artificial Neural Networks (ANNs) have…Petter Uvdal, Mohsen Mirkhalaf·Feb 17, 2026SaveLearn
Analysis of Fission Matrix Databases using Temperature Profiles obtained from High-Fidelity Multiphysics SimulationsThe Fission Matrix method is used to perform fast and still accurate neutronics simulations. It relies on precalculated databases obtained through a Monte Carlo simulation. To represent every state…Maximiliano Dalinger, Elia Merzari, Saya Lee et al.·Feb 16, 2026SaveLearn
Auxiliary field quantum Monte Carlo at the basis set limit: application to lattice constantsWe present a plane-wave (PW) implementation of the auxiliary-field quantum Monte Carlo (AFQMC) method within the projector augmented-wave (PAW) formalism in the Vienna ab initio Simulation Package…Moritz Humer, Martin Schlipf, Zoran Sukurma et al.·Feb 16, 2026SaveLearn
Distillation and Interpretability of Ensemble Forecasts of ENSO Phase using Entropic LearningThis paper introduces a distillation framework for an ensemble of entropy-optimal Sparse Probabilistic Approximation (eSPA) models, trained exclusively on satellite-era observational and reanalysis…Michael Groom, Davide Bassetti, Illia Horenko et al.·Feb 15, 2026SaveLearn
Physics Constrained Neural Collision Operators for Variable Hard Sphere Surrogates and Ab Initio Angle Prediction in Direct Simulation Monte CarloThe Direct Simulation Monte Carlo (DSMC) method is the gold standard for non-equilibrium rarefied gas dynamics, yet its computational cost can be prohibitive, especially for near-continuum regimes…Ehsan Roohi, Ahmad Shoja-Sani, Stefan Stefanov·Feb 15, 2026SaveLearn
Geometry Challenges Entropy: Regime-DependentRectification in Nanofluidic CascadesCan geometry alone reshape equilibrium? Cascaded nanofluidic chambers show complex accumulation patterns, traditionally attributed to geometric diode effects. We use 3D molecular dynamics to decouple…Ting Peng·Feb 14, 2026SaveLearn
Generalized Onsager-Regularized Lattice Boltzmann Method for error-free Navier-Stokes models on standard latticesThis work presents a novel strategy to address Navier-Stokes modelling errors arising on first-nearest neighbour lattice Boltzmann (LB) methods and introduces fully local corrections through…Anirudh Jonnalagadda, Walter Rocchia, Sauro Succi·Feb 14, 2026SaveLearn
An Always-Accepting Algorithm for Transition Path SamplingWe present a one-way shooting algorithm for transition path sampling that accepts every proposed trajectory, yet samples the correct transition path ensemble for systems with overdamped stochastic…Magdalena Häupl, Sebastian Falkner, Peter G. Bolhuis et al.·Feb 13, 2026SaveLearn
Tensor Network Compression for Fully Spectral Vlasov-Poisson SimulationWe propose a numerical method for kinetic plasma simulation in which the phase-space distribution function is represented by a low-rank tensor network with an adaptive level of compression. The…Erik M. Åsgrim, Luca Pennati, Marco Pasquale et al.·Feb 13, 2026SaveLearn
Estimating Full Path Lengths and Kinetics from Partial Path Transition Interface Sampling SimulationsAssessing the time scale of biological processes using molecular dynamics (MD) simulations with sufficient statistical accuracy is a challenging task, as processes are often rare and/or slow events,…Wouter Vervust, Elias Wils, Sina Safaei et al.·Feb 13, 2026SaveLearn
A T-matrix scattering formalism for electron-beam spectroscopyAdvanced computational tools that describe the interaction of electrons with structured nanophotonic materials are crucial for theoretical predictions, specific design tasks, and the interpretation…P. Elli Stamatopoulou, Carsten Rockstuhl·Feb 13, 2026SaveLearn
Electrohydrodynamic instability of Cu, W and Ti metal nanomelts under radiofrequency E-fields from multiphysics molecular dynamics simulations with coarse-grained density field analysisEmploying both electrodynamics coupled with molecular dynamics (ED-MD) simulations for atomistic models and the dynamic instability theory of electrocapillary wave, we investigate the structure…Shangyong Wua, Rui Chua, Wenqian Konga et al.·Feb 13, 2026SaveLearn
Using Neural Networks to Accelerate TALYS-2.0 Nuclear Reaction SimulationsRecent efforts to improve the predictability of TALYS-2.0 calculated charged-particle residual product cross sections have focused on adjusting parameters related to the optical model potential and…Wilson Lin, Catherine E Apgar, Lee A Bernstein et al.·Feb 13, 2026SaveLearn
Ultra-Fast 3D Porous Media Generation: a GPU- Accelerated List-Indexed Explicit Time-Stepping QSGS AlgorithmEfficient generation of high-resolution synthetic microstructures is essential in digital rock physics, yet classical Quartet Structure Generation Set (QSGS) algorithms become prohibitively expensive…Ruofan Wang, Mohammed Al-Kobaisi·Feb 12, 2026SaveLearn
Noise-balanced multilevel on-the-fly sparse grid surrogates for coupling Monte Carlo models into continuum models with application to heterogeneous catalysisMultiscale simulations utilizing high-fidelity, microscopic Monte Carlo models to provide the nonlinear response for continuum models can easily become computationally intractable. Surrogate models…Tobias Hülser, Sebastian Matera·Feb 11, 2026SaveLearn
Boltzmann Generators for Condensed Matter via Riemannian Flow MatchingSampling equilibrium distributions is fundamental to statistical mechanics. While flow matching has emerged as scalable state-of-the-art paradigm for generative modeling, its potential for…Emil Hoffmann, Maximilian Schebek, Leon Klein et al.·Feb 10, 2026SaveLearn
A single-stage high-order compact gas-kinetic scheme in arbitrary Lagrangian-Eulerian formulationThis study presents the development of a compact gas-kinetic scheme using an arbitrary Lagrangian-Eulerian (ALE) formulation for structured meshes. Unlike the Eulerian formulation, the ALE approach…Yue Zhang, Xing Ji, Yibing Chen et al.·Feb 10, 2026SaveLearn
Tikhonov regularization-based reconstruction of partial scattering functions obtained from contrast variation small-angle neutron scatteringContrast variation small-angle neutron scattering (CV-SANS) has been widely employed for nano structural analysis of multicomponent systems. In CV-SANS experiments, scattering intensities of samples…Manabu Machida, Koichi Mayumi·Feb 9, 2026SaveLearn