Thermal Conductivity Estimation of Thermoelectric Materials with Uncertainty Quantification Using Bayesian Physics-Informed Neural NetworksCharacterizing the temperature-dependent thermal conductivity is challenging because the property varies strongly with temperature and reliable heat flow measurement, not just temperature sensing, is…Hyeonbin Moon, Hanbin Cho, Wabi Demeke et al.·Oct 19, 2025SaveLearn
Scalable cell filter nudged elastic band (CFNEB) for large-scale transition-path calculationsThe nudged elastic band (NEB) method is one of the most widely used techniques for determining minimum-energy reaction pathways and activation barriers between known initial and final states.…Qiuhan Jia, Jiuyang Shi, Jian Sun·Oct 19, 2025SaveLearn
Extended phase-space symplectic integration for electron dynamicsWe investigate the use of extended phase-space symplectic integration for simulating two different classes of electron dynamics. The first one, with one and a half degrees of freedom, comes from…Francois Mauger, Cristel Chandre·Oct 18, 2025SaveLearn
Design of Magnetic Lattices with a Quantum-Inspired Evolutionary Optimization AlgorithmThis article investigates the identification of magnetic spin distributions in ferromagnetic materials by minimizing the system's free energy. Magnetic lattices of varying sizes are constructed, and…Zekeriya Ender Eğer, Waris Khan, Priyabrata Maharana et al.·Oct 18, 2025SaveLearn
Boundary-Informed Method of Lines for Physics Informed Neural NetworksWe propose a hybrid solver that fuses the dimensionality-reduction strengths of the Method of Lines (MOL) with the flexibility of Physics-Informed Neural Networks (PINNs). Instead of approximating…Maximilian Cederholm, Siyao Wang, Haochun Wang et al.·Oct 17, 2025SaveLearn
Towards In-Situ Failure Assessment: Deep Learning on DIC Results for Laminated CompositesPredicting fracture load in laminated composites with stress raisers is challenging due to complex failure mechanisms such as delamination, fibre breakage, and matrix cracking, which are heavily…Amir Mohammad Mirzaei·Oct 17, 2025SaveLearn
Constrained bilinear optimal control of reactive evolution equationsWe consider constrained bilinear optimal control of second-order linear evolution partial differential equations (PDEs) with a reaction term on the half line, where control arises as a time-dependent…Zhexian Li, Felipe de Barros, Ketan Savla·Oct 17, 2025SaveLearn
Random walk models of anisotropic diffusion on rectangular and hexagonal latticesThe diffusive transport of particles in anisotropic media is a fundamental phenomenon in computational, medical and biological disciplines. While deterministic models (partial differential equations)…Luke P. Filippini, Adrianne L. Jenner, Elliot J. Carr·Oct 17, 2025SaveLearn
Discovery of Hyperelastic Constitutive Laws from Experimental Data with EUCLIDWe assess the performance of EUCLID, Efficient Unsupervised Constitutive Law Identification and Discovery, a recently proposed framework for automated discovery of constitutive laws, on experimental…Arefeh Abbasi, Maurizio Ricci, Pietro Carrara et al.·Oct 16, 2025SaveLearn
Anti-Interference Communication Using Computational AntennaThis letter proposes a novel anti-interference communication method leveraging computational antennas, utilizing time averaging and 1-bit reconfigurable intelligent surfaces (RIS) to achieve robust…Xiaocun Zong, Fan Yang, Shenheng Xu et al.·Oct 16, 2025SaveLearn
Surrogate Models for Linear ResponseLinear response theory is a well-established method in physics and chemistry for exploring excitations of many-body systems. In particular, the quasiparticle random-phase approximation (QRPA)…L. Jin, A. Ravlić, P. Giuliani et al.·Oct 15, 2025SaveLearn
Quantum-inspired space-time PDE solver and dynamic mode decompositionThe curse of dimensionality is ubiquitous in both numerical and data-driven methods. This is particularly severe for space-time methods, which treat the combined space-time domain simultaneously. We…Raghavendra Dheeraj Peddinti, Stefano Pisoni, Narsimha Rapaka et al.·Oct 15, 2025SaveLearn
Multiphysics Finite Element Modeling of Irradiation and Thermal Behavior Demonstrated on a Fuel-Assembly ProblemThis work presents a modeling framework to represent the thermomechanical behavior of complex materials based on micromechanical dynamics. The framework is applied to nuclear fuel rod elements…Fabrizio Aguzzi, Martín Armoa, Santiago M. Rabazzi et al.·Oct 15, 2025SaveLearn
Rippled Moire Superlattices for Decoupled Ferroelectric BitsSymmetry considerations suggest that moire superlattices formed by twisted two-dimensional materials should preserve overall inversion symmetry. However, experiments consistently report robust…Di Fan, Changming Ke, Shi Liu·Oct 15, 2025SaveLearn
GO-Diff: Data-free and amortized global structure optimizationWe introduce GO-Diff, a diffusion-based method for global structure optimization that learns to directly sample low-energy atomic configurations without requiring prior data or explicit relaxation.…Nikolaj Rønne, Tejs Vegge, Arghya Bhowmik·Oct 15, 2025SaveLearn
Long-Range Chiral Pairing enables Topological Superconductivity in Triangular Lattices without Spin-Orbit Coupling and Magnetic FieldThis paper demonstrates a pathway to topological superconductivity in monolayer triangular lattices through long-range pairing without requiring spin-orbit coupling and magnetic field, contrasting…Yizhi Li, Yanyan Lu, Jianxin Zhong et al.·Oct 15, 2025SaveLearn
Dependence of Microstructure Classification Accuracy on Crystallographic Data RepresentationConvolutional neural networks are increasingly being used to analyze and classify material microstructures, motivated by the possibility that they will be able to identify relevant microstructural…Shrunal Pothagoni, Dylan Miley, Tyrus Berry et al.·Oct 15, 2025SaveLearn
Computational Crystal Plasticity Homogenization using Empirically Corrected Cluster Cubature (E3C) Hyper-ReductionThe computational homogenization of elastoplastic polycrystals is a challenging task due to the huge number of grains required, their complicated interactions and due to the complexity of crystal…Stephan Wulfinghoff·Oct 13, 2025SaveLearn
Tuning Layer Orbital Hall Effect via Spin Rotation in Ferromagnetic Transition Metal DichalcogenidesOrbitronics, which leverages the angular momentum of atomic orbitals for information transmission, provides a novel strategy to overcome the limitations of electronic devices. Unlike electron spin,…Shilei Ji, Jianping Yang, Li Gao et al.·Oct 13, 2025SaveLearn
invDFT: A CPU-GPU massively parallel tool to find exact exchange-correlation potentials from groundstate densitiesDensity functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC)…Vishal Subramanian, Bikash Kanungo, Vikram Gavini·Oct 12, 2025SaveLearn
Utilizing SciPy and other open source packages to provide a powerful API for materials manipulation in the Schr\"odinger Materials SuiteThe use of several open source scientific packages in the Schr\"odinger Materials Science Suite will be discussed. A typical workflow for materials discovery will be described, discussing how open…Alexandr Fonari, Farshad Fallah, Michael Rauch·Oct 11, 2025SaveLearn
ChemGen: Code Generation for Multispecies Chemically Reacting Flow SimulationsThis paper introduces ChemGen, a software package that uses code generation to integrate multispecies thermodynamics and chemical kinetics into C+-based computational physics codes. ChemGen aims to…Ryan F. Johnson, Eric J. Ching, Ethan S. Genter et al.·Oct 11, 2025SaveLearn
Random State Approach to Quantum Computation of Electronic-Structure PropertiesClassical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling.…Yiran Bai, Feng Xiong, Xueheng Kuang·Oct 11, 2025SaveLearn
CuPyMag: GPU-Accelerated Finite-Element Micromagnetics with MagnetostrictionWe introduce CuPyMag, an open-source, Python-based framework for large-scale micromagnetic simulations with magnetostriction. CuPyMag solves micromagnetics with finite elements in a GPU-resident…Hongyi Guan, Ananya Renuka Balakrishna·Oct 10, 2025SaveLearn
Enhancement of plastic deformation in ultrasound-assisted cold spray of tungsten: a molecular dynamics studyTungsten (W) is widely valued for its exceptional thermal stability, mechanical strength, and corrosion resistance, making it an ideal candidate for high-performance military and aerospace…Md Tusher Ahmed, Farid Ahmed, Jianzhi Li·Oct 10, 2025SaveLearn