qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulationsAlthough electrostatics can be incorporated into machine-learned interatomic potentials, existing approaches are computationally very demanding, limiting large-scale, long-time simulations of…Zheyong Fan, Benrui Tang, Esmée Berger et al.·Jan 26, 2026SaveLearn
Tensorized Discontinuous Isogeometric Analysis Method for the 2-D Time-Independent Linearized Boltzmann Transport EquationWe present the novel Tensorized Discontinuous Isogeometric Analysis (TDIGA) method applied to the discontinuous Galerkin (DG) time-independent 2-D linearized Boltzmann transport equation (LBTE) with…Patrick A. Myers, Joseph A. Bogdan, Majdi I. Radaideh et al.·Jan 26, 2026SaveLearn
Smooth Polar B-Splines with High-Order Regularity at the OriginWe introduce a smooth B-spline discretization in polar coordinates on the unit disc that corrects the loss of regularity present at the origin caused by the coordinate singularity in standard…Peiyou Jiang, Roman Hatzky, Zhixin Lu et al.·Jan 25, 2026SaveLearn
Frequency-domain general synthetic iterative scheme for efficient simulation of oscillatory rarefied gas flowsOscillatory rarefied gas flows are frequently encountered in MEMS, and their efficient numerical simulation remains a major challenge due to the time dependent nature of the problem and the high…Pengshuo Li, Lei Wu·Jan 24, 2026SaveLearn
Conformal Quantile Regression for Neural Probabilistic Constitutive ModelingBiological soft tissues exhibit substantial inter-subject variability, making the automation of constitutive material modeling essential for patient-specific analysis and design. Such materials are…Bahador Bahmani·Jan 24, 2026SaveLearn
Numerical study of loss of hyperbolicity using a cold plasma modelWe study a one-dimensional system of cold plasma equations taking into account electron-ion collisions in both relativistic and nonrelativistic cases. It is known that for a constant collision…Evgeniy V. Chizhonkov, Olga S. Rozanova·Jan 23, 2026SaveLearn
Collective Rabi-driven vibrational activation in molecular polaritonsMolecular polaritons arise from electronic or vibrational strong coupling (ESC and VSC) with confined electromagnetic fields. While these have been widely studied, the influence of electron-nuclear…Carlos M. Bustamante, Franco P. Bonafé, Richard Richardson et al.·Jan 22, 2026SaveLearn
Physics Informed Differentiable Solvers for Learning Parametric Solution Manifolds in Heterogeneous Physical SystemsLearning the full family of solutions to parameterized partial differential equations (PDEs) is a central challenge to our ability to model the behavior of heterogeneous systems, with a variety of…Milad Panahi, Giovanni Michele Porta, Monica Riva et al.·Jan 22, 2026SaveLearn
Convolutional LSTM Surrogate for Mesoscale Hydrocode Simulations of Granular Wave PropagationGranular materials subjected to impact loading exhibit highly heterogeneous spatiotemporal dynamics governed by wave propagation, pore collapse, and grain-scale rearrangements. Mesoscale hydrocodes…Kathleen Winona Vian Martinus, Sushan Nakarmi, Dawa Seo et al.·Jan 21, 2026SaveLearn
Equivariant Interatomic Potentials without Tensor ProductsFoundational machine-learned interatomic potentials have emerged as powerful tools for atomistic simulations, promising near first-principles accuracy across diverse chemical spaces at a fraction of…Thiago Reschützegger, Sarp Aykent, Gabriel Jacob Perin et al.·Jan 21, 2026SaveLearn
Bayesian identification of fibrous insulation thermal conductivity towards design of spacecraft thermal protection systemsThe design of spacecraft thermal protection systems (TPS) requires accurate knowledge of thermal transport properties across wide ranges of temperature and pressure. For fibrous insulation,…Alex Alberts, Akshay Jacob Thomas, Kamran Daryabeigi et al.·Jan 21, 2026SaveLearn
FEcMD: A multi-physics and multi-scale computational program for dynamic coupling molecular dynamics simulations with transient electric field and heat conduction in metal nanostructuresField emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions,…Bing Xiao, Nan Li, Wenqian Kong et al.·Jan 21, 2026SaveLearn
Differentiable quantum-trajectory simulation of Lindblad dynamics for QGP transport-coefficient inferenceWe study parameter estimation for the transport coefficients of the quark-gluon plasma by differentiating open-quantum-system-based Monte Carlo simulations of quarkonium suppression. The underlying…Lukas Heinrich, Tom Magorsch·Jan 20, 2026SaveLearn
Gradient-based optimization of exact stochastic kinetic modelsStochastic kinetic models describe systems across biology, chemistry, and physics where discrete events and small populations render deterministic approximations inadequate. Parameter inference and…Francesco Mottes, Qian-Ze Zhu, Michael P. Brenner·Jan 20, 2026SaveLearn
An efficient treatment of heat-flux boundary conditions in GSIS for rarefied gas flowsHeat-flux boundary conditions are challenging to implement efficiently in rarefied gas flow simulations because the wall-reflected gas temperature and density must be determined dynamically during…Yanbing Zhang, Ruifeng Yuan, Liyan Luo et al.·Jan 20, 2026SaveLearn
Efficient local classification of parity-based material topologyAlthough the classification of crystalline materials can be generally handled by momentum-space-based approaches, topological classification of aperiodic materials remains an outstanding challenge,…Stephan Wong, Ichitaro Yamazaki, Chris Siefert et al.·Jan 20, 2026SaveLearn
Refined Gradient-Based Temperature Optimization for the Replica-Exchange Monte-Carlo MethodThe replica-exchange Monte-Carlo (RXMC) method is a powerful Markov-chain Monte-Carlo algorithm for sampling from multi-modal distributions, which are challenging for conventional methods. The…Tatsuya Miyata, Shunta Arai, Satoshi Takabe·Jan 20, 2026SaveLearn
Chaotic Dynamics and Bifurcation Analysis of the Hindmarsh-Rose Neuron Model with Blue-Sky Catastrophe under Magnetic Field InfluenceWe investigate the impact of magnetic-field-induced feedback on the dynamics of a Hindmarsh-Rose neuron model exhibiting a blue-sky catastrophe. By introducing a magnetic flux variable that couples…Ram Pravesh Yadav, Hirdesh K. Pharasi, R. K. Brojen Singh et al.·Jan 19, 2026SaveLearn
A volume penalization method for solving conjugate scalar transport with interfacial jump conditionsConjugate scalar transport with interfacial jump conditions on complex interfacial geometries is common in thermal and chemical processes, while its accurate and efficient simulations are still quite…Ming Liu, Yosuke Hasegawa·Jan 15, 2026SaveLearn
Bridging Quantum Mechanics to Liquid Properties via a Universal Organic Force FieldMolecular dynamics simulations are essential tools for unraveling atomic-level insights into the structure and behavior of condensed-phase systems. However, the universal and accurate prediction of…Tianze Zheng, Xingyuan Xu, Zhi Wang et al.·Jan 15, 2026SaveLearn
A Level Set Method on Particle Flow MapsThis paper introduces a Particle Flow Map Level Set (PFM-LS) method for high-fidelity interface tracking. We store level-set values, gradients, and Hessians on particles concentrated in a narrow band…Jinjin He, Taiyuan Zhang, Zhiqi Li et al.·Jan 14, 2026SaveLearn
RLC Parameters of a Two-Wire Line with the Finite Element MethodThis tutorial paper shows how to compute the DC (or low-frequency) resistance, inductance and capacitance of a pair of parallel wires using the finite element method. A three-dimensional infinite…Marc Boulé·Jan 14, 2026SaveLearn
An O( N) Monte Carlo method for periodic Coulomb systemsEfficient Monte Carlo (MC) sampling of many-body systems with long-range electrostatics is often limited by the cost of per-move energy-difference evaluation under periodic boundary conditions. We…Xuanzhao Gao, Shidong Jiang, Jiuyang Liang et al.·Jan 14, 2026SaveLearn
Multi-Task Fine-Tuning Enables Robust Out-of-Distribution Generalization in Atomistic ModelsAccurate de novo molecular and materials design requires structure-property models that generalize beyond known regimes. Although pretrained atomistic models achieve strong in-distribution accuracy…Chengqian Zhang, Duo Zhang, Anyang Peng et al.·Jan 13, 2026SaveLearn
ChemXDyn: Dynamics-informed species and reaction detection methodology from atomistic simulationsAccurate identification of chemical species and reaction pathways from molecular dynamics (MD) trajectories is a prerequisite for deriving predictive chemical-kinetic models and for mechanistic…Raj Maddipati, Dhruthi Boddapati, Elangannan Arunan et al.·Jan 13, 2026SaveLearn