A differentiable machine learning small-angle X-ray scattering analysis framework for structure elucidation of lipid nanoparticlesLipid nanoparticles (LNPs) are efficient delivery systems for negatively charged nucleic acids. Their multi-component architecture yields a core-shell structure. Small-angle X-ray scattering (SAXS)…Maria Bånkestad, Sandra Barman, Magnus Röding et al.·May 22, 2026SaveLearn
Finite Element-Based Material Learning via Automatic Differentiation: Learning constitutive neural network models from full-field deformation dataThe identification of constitutive neural network models from heterogeneous full-field deformation data provides a robust alternative to traditional calibration methods based on homogeneous…Matthias Knipper, Chenyi Ji, Malte Brand et al.·May 22, 2026SaveLearn
Floquet-Engineered Odd-Parity Altermagnetic Higher-Order Topology in a Two-Dimensional Antiferromagnet Cr2CH2Periodic driving provides a platform to dynamically tailor quantum states of matter, yet its impact on symmetry-protected topological phases remains incompletely understood. Here, we demonstrate that…Xiaorong Zou, Hyeon Suk Shin, Baibiao Huang et al.·May 22, 2026SaveLearn
Spatio-Temporal Uncertainty-Modulated Physics-Informed Neural Networks for Solving Hyperbolic Conservation Laws with Strong ShocksPhysics-Informed Neural Networks (PINNs) frequently encounter difficulties in accurately resolving shock waves within high-speed compressible flows, a failure largely attributed to the "gradient…Darui Zhao, Ze Tao, Fujun Liu·May 22, 2026SaveLearn
Full-Scattering-Matrix Deterministic Phonon Boltzmann Transport SimulationSolutions to the phonon Boltzmann transport equation under the relaxation-time approximation (RTA) are fundamentally limited in that they do not account for the off-diagonal elements of the…Y. Sungtaek Ju·May 21, 2026SaveLearn
A path-finding algorithm for computing minimal-weight-matching centrosymmetry parameterIn 2020, Peter Larsen reported flaws in the methods for centrosymmetry parameter computation in the existing molecular dynamics and analysis packages. He proposed an intuitive an mathematically…Vasily V. Pisarev·May 21, 2026SaveLearn
Breakdown of Gradient-Flow Dynamics in Oscillator Ising Machines from Harmonic MisalignmentOscillator Ising machines (OIMs) are often viewed as physical systems that perform gradient descent on an energy landscape encoding Ising solutions. Here, we show that this interpretation is not…Abir Hasan, E. M. Hasantha Ekanayake, Kyle Lee et al.·May 21, 2026SaveLearn
ALPHANSO: Open-Source Modeling of (α,n) Neutron Source TermsApplications ranging from nuclear safeguards to dark matter detection require accurate predictions of neutron yields and energy spectra produced by (α,n) reactions. Legacy tools like SOURCES-4C…Divit Rawal, Anthony J. Nelson, William Zywiec et al.·May 21, 2026SaveLearn
Lumina: An AI-Augmented Multiscale Material Informatics Framework for Extreme Aero-Chemo-Thermo-Mechanical RegimesPredictive simulations and experimental design involving extreme aero-chemo-thermo-mechanical regimes require high-fidelity material representation across diverse physical states. However, data for…Pradeep Kumar Seshadri, Vigneshwaran N, Sudaroli Dhananjeyan et al.·May 20, 2026SaveLearn
Adaptive Multi-Fidelity Structural Optimization under Fluid-Structure InteractionThe design of structures and vehicles subject to fluid-structure interaction (FSI) often requires high-fidelity coupled analysis. While the design variables pertain to the structure, the…Aditya Narkhede, Erick Rivas, Kevin Wang·May 19, 2026SaveLearn
Diversity-Aware Batch-Mode Active Learning for Efficient Sampling in Data-Driven Constitutive ModelingThe constitutive behavior of materials is modeled through relationships between stress, strain, and possibly additional internal variables. This results in relatively high-dimensional feature spaces…Ronak Shoghi, Lukas Morand, Dirk Helm et al.·May 19, 2026SaveLearn
Simulation of S-parameters of general multilayer boxed PCBs with the method of moments and the scattering matrix algorithmPrinted circuit board (PCB) modelling is an important part of the PCB production process, in which the designer aims to optimize the desired output characteristics prior to physical PCB…A. O. Makarenko, P. Zheglova, R. Gaponenko et al.·May 18, 2026SaveLearn
SPARC-atomSFE: Spectral finite-element package for atomic structure calculations in density functional theoryWe present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports…Qihao Cheng, Shubhang Krishnakant Trivedi, Phanish Suryanarayana·May 18, 2026SaveLearn
Physics Informed Neural Network-based Computational Method for Accelerating Time-Periodic Unsteady CFD SimulationsPresently, there is a steady state approach in Computational fluid dynamics (CFD) to obtain a steady solution directly from the steady state governing equations. Whereas, for obtaining a…Lakshya Chaplot, Harshita Agarwal, Atul Sharma·May 18, 2026SaveLearn
Physics-guided curriculum learning for the identification of reaction-diffusion dynamics from partial observationsReaction-diffusion (RD) systems provide fundamental models for understanding self-organized spatiotemporal patterns across natural and engineered settings, yet reliable parameter estimation remains…Hanyu Zhou, Yuansheng Cao, Yaomin Zhao·May 18, 2026SaveLearn
A Conservative Discontinuous Galerkin Algorithm for Particle Kinetics on Smooth ManifoldsA novel, conservative discontinuous Galerkin algorithm is presented for particle kinetics on manifolds. The motion of particles on the manifold is represented using using both canonical and…Grant Johnson, Ammar Hakim, James Juno·May 18, 2026SaveLearn
Orthogonal Attosecond Control of Solid-State Harmonics by Optical Waveforms and Quantum Geometry EngineeringHigh-harmonic generation (HHG) in two-dimensional materials offers a compelling route toward compact extreme ultraviolet sources and probing electron dynamics on the attosecond scale. However,…Zhenjiang Zhao, Zhihua Zheng, Zhiyi Xu et al.·May 18, 2026SaveLearn
Walsh-Hadamard Neural Operators for Solving PDEs with Discontinuous CoefficientsNeural operators have emerged as powerful tools for learning solution operators of partial differential equations (PDEs). However, standard spectral methods based on Fourier transforms struggle with…Giorgio M. Cavallazzi, Miguel Pérez Cuadrado, Alfredo Pinelli·May 18, 2026SaveLearn
Introduction to the artificial neural network-based variational Monte Carlo methodThe construction of trial wave functions based on neural networks combined with the variational Monte Carlo method is discussed. The mathematical formulation for representing quantum states as…William Freitas·May 17, 2026SaveLearn
Basis-free neural-network geminal and Jastrow factors for variational Monte CarloNeural-network quantum states offer a flexible route to compact many-electron wave functions, but their practical accuracy depends strongly on how fermionic antisymmetry, electron correlation, and…Jan Kessler, Thomas D. Kühne·May 16, 2026SaveLearn
Spatiotemporal decoupled physics-informed Stone-Weierstrass neural operator for long-time prediction of time-dependent parametric PDEsDriven by rapid advances in artificial intelligence and modern GPU computing capabilities, deep learning methods based on the optimization paradigm have provided new pathways to solve spatiotemporal…Shan Ding, Yongfu Tian, Lang Qin et al.·May 15, 2026SaveLearn
NATPS: Nonadiabatic Transition Path Sampling Using Time-Reversible MASH DynamicsRare nonadiabatic events play a central role in photochemistry but remain difficult to simulate because excited-state dynamics is computationally demanding and often stochastic. Here we introduce a…Xiran Yang, Madlen Maria Reiner, Brigitta Bachmair et al.·May 15, 2026SaveLearn
Self-supervised neural operator for solving partial differential equationsNeural operators (NOs) provide a new paradigm for efficiently solving partial differential equations (PDEs), but their training depends on costly high-fidelity data from numerical solvers, limiting…Wen You, Shaoqian Zhou, Xuhui Meng·May 15, 2026SaveLearn
Efficient simulation of chemical reaction in DSMCA macroscopic mesoscopic, deterministic stochastic coupling strategy is proposed to accelerate the direct simulation Monte Carlo (DSMC) method for chemical reaction. First, a macroscopic synthetic…Hong Deng, Liyan Luo, Lei Wu·May 13, 2026SaveLearn
A practical investigation on time integration in the quantized tensor train formatQuantized tensor trains (QTTs) are a multiscale computational framework that can potentially reduce the computational cost of solving partial differential equations and initial value problems by…Erika Ye·May 13, 2026SaveLearn