AeTHERON: Autoregressive Topology-aware Heterogeneous Graph Operator Network for Fluid-Structure InteractionSurrogate modeling of body-driven fluid flows where immersed moving boundaries couple structural dynamics to chaotic, unsteady fluid phenomena remains a fundamental challenge for both computational…Sushrut Kumar·Apr 15, 2026SaveLearn
Hierarchical generative modeling for the design of multi-component systemsThe functionality of catalysts, enzymes, and supramolecular assemblies emerges not from individual molecules alone, but from the subtle interplay between multiple components arranged in complex…Rhyan Barrett, Robin Curth, Julia Westermayr·Apr 14, 2026SaveLearn
On mathematical characterization of a Bessel functions-based passive element in electronic circuitsModeling relaxation phenomena in complex media is central to understanding multiscale dynamics in materials science, bioengineering and condensed matter physics. Existing fractional-order models,…Ivano Colombaro, Marc Tudela-Pi·Apr 13, 2026SaveLearn
A unified sharp-diffusive phase-field model for bulk and interfacial cohesive fractureIn traditional phase-field modeling of multiphase materials, a significant challenge arises from the non-local nature of fracture energy regularization, where interfacial toughness is inherently…Ye-Hang Qin, Ye Feng·Apr 12, 2026SaveLearn
A sign-blocking method for mitigating the fermion sign problemThe fermion sign problem remains the primary obstacle in simulating the thermodynamic properties of various fermionic systems. In this work, we present a sign-blocking method to mitigate the…Yunuo Xiong, Hongwei Xiong·Apr 11, 2026SaveLearn
Admissible Reconstruction of Reaction-Channel Levels on Fixed Subgroup Support for Cross-Section-Space Probability Table ConstructionsIn cross-section-space probability table constructions, reaction-channel levels are reconstructed on fixed total-subgroup nodes and probabilities. Although the standard full-matching reconstruction…Beichen Zheng, Lili Wen·Apr 11, 2026SaveLearn
High-Accuracy Numerical Solutions of Particle Motion in Static Magnetic FieldsThe Parker-Sochacki (PS) method is investigated as an alternative to Runge-Kutta (RK) methods for solving the Lorentz equations of motion for a charged particle in a static magnetic field.…Heather Jiles, Robert Weigel·Apr 10, 2026SaveLearn
Differentiable free energy surface: a variational approach to directly observing rare events using generative deep-learning modelsRare events are central to the evolution of complex many-body systems, characterized as key transitional configurations on the free energy surface (FES). Conventional methods require adequate…Shuo-Hui Li, Chen Chen, Yao-Wen Zhang et al.·Apr 10, 2026SaveLearn
SMC-AI: Scaling Monte Carlo Simulation to Four Trillion Atoms with AI AcceleratorsThe rapid advancement of deep learning is reshaping the hardware design landscape toward AI tasks, posing fundamental challenges for HPC workloads such as atomistic simulation. Here we present…Xianglin Liu, Kai Yang, Fanli Zhou et al.·Apr 9, 2026SaveLearn
Direction-aware topological descriptors for Young's modulus prediction in porous materialsClassical topological descriptors used in topological data analysis (TDA) are invariant under permutations of spatial axes and therefore cannot represent the loading direction, which is essential for…Rafał Topolnicki, Michał Bogdan, Jakub Malinowski et al.·Apr 9, 2026SaveLearn
Reinforcement learning with reputation-based adaptive exploration promotes cooperationReinforcement learning provides a framework for studying how individuals adjust their behavior through repeated interaction and feedback in social dilemmas. In Q-learning, exploration controls how…An Li, Wenqiang Zhu, Chaoqian Wang et al.·Apr 9, 2026SaveLearn
CATAPULT: A CUDA-Accelerated Timestepper for Alpha Particles Using Local TricubicsWe introduce a CUDA-Accelerated Timestepper for Alpha Particles Using Local Tricubics (CATAPULT) for use in Monte Carlo calculations of alpha particle confinement in stellarators. Our GPU…Michael Czekanski, Alexey R. Knyazev, David Bindel et al.·Apr 8, 2026SaveLearn
Granular mixing and flow dynamics in horizontal stirred bed reactorsHorizontal stirred bed reactors (HSBRs) are used in gas--phase polyolefin production, where efficient solids mixing and controlled residence time distributions are essential for product quality and…Sahar Pourandi, Igor Ostanin, Thomas Weinhart·Apr 8, 2026SaveLearn
A Massively Scalable Ligand-Protein Dissociation Dynamic Database Derived from Atomistic Molecular ModellingUnderstanding the kinetics of drug-protein interactions is paramount for drug design, yet the field lacks large-scale, dynamic data to move beyond static structural analysis. Here, we present DD-03B,…Maodong Li, Dechin Chen, Zhijun Pan et al.·Apr 8, 2026SaveLearn
Operator Learning for Surrogate Modeling of Wave-Induced Forces from Sea Surface WavesWave setup plays a significant role in transferring wave-induced energy to currents and causing an increase in water elevation. This excess momentum flux, known as radiation stress, motivates the…Shukai Cai, Sourav Dutta, Mark Loveland et al.·Apr 7, 2026SaveLearn
Efficient High-order Mass-conserving and Energy-balancing Schemes for Schr\"odinger-Poisson EquationsWe study relaxation-based approaches for conserving mass and energy in the numerical solution of Schr\"odinger-Poisson (SP) type systems. Relaxation-based methods offer a general approach that can be…Manvendra Pratap Rajvanshi, David I. Ketcheson·Apr 7, 2026SaveLearn
CVT Archives and Chemical Embedding Measures for Multi-Objective Quality Diversity in Molecular DesignNonlinear optical (NLO) materials are essential for photonic technologies, yet discovering optimal NLO molecules requires balancing multiple competing objectives across vast chemical spaces. Previous…Dominic Mashak, Jacob Schrum·Apr 7, 2026SaveLearn
Proton Quantum Effects in H3S Electronic Structure: A Multicomponent DFT study via Nuclear-Electronic Orbital MethodWe investigate the impact of the quantum effects of protons on the electronic structure of high-pressure H3S, a benchmark hydrogen-rich superconductor with a critical temperature (Tc) exceeding…Jianhang Xu, Aaron M. Schankler, Yosuke Kanai·Apr 6, 2026SaveLearn
Physics-informed automated surface reconstructing via low-energy electron diffraction based on Bayesian optimizationLow-energy electron diffraction (LEED) is a cornerstone technique for determining surface atomic structures[heldStructureDeterminationLowenergy2025], yet the quantitative analysis of electron…Xiankang Tang, Ruiwen Xie, Jan P. Hofmann et al.·Apr 6, 2026SaveLearn
High-fidelity simulations of shock initiation of an energetic crystal-binder system due to flyer impactMeso-scale simulations of energy localization at hotspots provide closure models for multiscale frameworks of shock-to-detonation transition (SDT). Validation of such meso-scale calculations is…Shobhan Roy, Pradeep K. Seshadri, Chukwudubem Okafor et al.·Apr 5, 2026SaveLearn
Co-Authoring with AI: How I Wrote a Physics Paper About AI, Using AIThe rapid integration of Large Language Models (LLMs) into scientific writing fundamentally challenges traditional definitions of authorship, responsibility, and scientific integrity. As researchers…Yi Zhou·Apr 5, 2026SaveLearn
From Wave Scattering to Bloch Bands: A Time-Domain Approach to Band Formation in Periodic MediaBand formation in periodic media is a central topic in undergraduate solid-state physics, typically introduced through Bloch's theorem as an eigenvalue problem in reciprocal space for infinitely…Nishant Kashyap, Amit Tanwar, Vivek T. Ramamoorthy et al.·Apr 4, 2026SaveLearn
Integrating Gaussian Random Functions with Genetic Algorithms for the Optimization of Functionally Graded Lattice StructuresThe properties of lattice-based structures can be enhanced by varying their geometric parameters in a graded manner, and the gradation can be tailored to extremize a particular objective. In this…Piyush Agrawal, Manish Agrawal·Apr 4, 2026SaveLearn
Fast and Accurate Inverse Blood Flow Modeling from Minimal Cuff-Pressure Data via PINNsAccurate assessment of central hemodynamics is essential for diagnosis and risk stratification, yet it still relies largely on invasive measurements or on indirect reconstructions built from…Sokratis J. Anagnostopoulos, Georgios Rovas, Lydia Aslanidou et al.·Apr 3, 2026SaveLearn
LSTM-PINN for Steady-State Electrothermal Transport: Preserving Multi-Field Consis tency in Strongly Coupled Heat and Fluid FlowSteady-state electrothermal systems involve strongly coupled heat transfer, fluid flow, and electric-potential transport, creating severe numerical challenges for standard physics-informed neural…Yuqing Zhou, Ze Tao, Hanxuan Wang et al.·Apr 3, 2026SaveLearn