Papers
Research papers from arXiv and related sources
Compactifying the Electronic Wavefunction II: Quantum Estimators for Spin-Coupled Generalized Valence Bond Wavefunctions
We present a measurement-driven quantum framework for evaluating overlap and Hamiltonian matrix elements in spin-coupled generalized valence bond (SCGVB) wavefunctions. The approach targets a centr...
Bruna Gabrielly
HPC Containers for EBRAINS: Towards Portable Cross-Domain Software Environment
Deploying complex, distributed scientific workflows across diverse HPC sites is often hindered by site-specific dependencies and complex build environments. This paper investigates the design and p...
Krishna Kant Singh, Eric Müller, Eleni Mathioulaki, Wouter Klijn, Lena Oden
Assessing the robustness of amortized simulation-based inference to transient noise in gravitational-wave ringdowns
Gravitational waves (GW) emitted by binary systems allow us to perform precision tests of general relativity in the strong field regime. Ringdown signals allow for probing black hole mass and spin ...
Song-Tao Liu, Tian-Yang Sun, Yu-Xin Wang, Yong-Xin Zhang, Shang-Jie Jin, Jing-Fei Zhang, Xin Zhang
Fluid-Structure interactions with Navier- and full-slip boundary conditions
We show the existence of weak solutions to the fluid-structure interaction problem of a largely deforming viscoelastic bulk solid with a viscous fluid governed by the incompressible Navier-Stokes e...
Antonín Češík, Malte Kampschulte, Sebastian Schwarzacher
Sim-to-reality adaptation for Deep Reinforcement Learning applied to an underwater docking application
Deep Reinforcement Learning (DRL) offers a robust alternative to traditional control methods for autonomous underwater docking, particularly in adapting to unpredictable environmental conditions. H...
Alaaeddine Chaarani, Narcis Palomeras, Pere Ridao
Thermodynamic Descriptors from Molecular Dynamics as Machine Learning Features for Extrapolable Property Prediction
Machine learning (ML) models which rely on molecular structure excel at predicting properties for well-represented organic compounds, however their limited ability to extrapolate to chemotypes outs...
Nuria H. Espejo, Pablo Llombart, Andrés González de Castilla, Jorge Ramirez, Jorge R. Espinosa, A...
Nyxus: A Next Generation Image Feature Extraction Library for the Big Data and AI Era
Modern imaging instruments can produce terabytes to petabytes of data for a single experiment. The biggest barrier to processing big image datasets has been computational, where image analysis algo...
Nicholas Schaub, Andriy Kharchenko, Hamdah Abbasi, Sameeul Samee, Hythem Sidky, Nathan Hotaling
Can RL Improve Generalization of LLM Agents? An Empirical Study
Reinforcement fine-tuning (RFT) has shown promise for training LLM agents to perform multi-turn decision-making based on environment feedback. However, most existing evaluations remain largely in-d...
Zhiheng Xi, Xin Guo, Jiaqi Liu, Jiazheng Zhang, Yutao Fan, Zhihao Zhang, Shichun Liu, Mingxu Chai...
Metadensity functional learning for classical fluids: Regularizing with pair correlations
We investigate and exploit consequences of the recent neural metadensity functional theory [Kampa et al., Phys. Rev. Lett. 134, 107301 (2025), 10.1103/PhysRevLett.134.107301] for describing the phy...
Stefanie M. Kampa, Florian Sammüller, Matthias Schmidt
Preliminary analysis of RGB-NIR Image Registration techniques for off-road forestry environments
RGB-NIR image registration plays an important role in sensor-fusion, image enhancement and off-road autonomy. In this work, we evaluate both classical and Deep Learning (DL) based image registratio...
Pankaj Deoli, Karthik Ranganath, Karsten Berns
Exhaustive Circuit Mapping of a Single-Cell Foundation Model Reveals Massive Redundancy, Heavy-Tailed Hub Architecture, and Layer-Dependent Differentiation Control
Mechanistic interpretability of biological foundation models has relied on selective feature sampling, pairwise interaction testing, and observational trajectory analysis. Each of these can introdu...
Ihor Kendiukhov
MobileKernelBench: Can LLMs Write Efficient Kernels for Mobile Devices?
Large language models (LLMs) have demonstrated remarkable capabilities in code generation, yet their potential for generating kernels specifically for mobile de- vices remains largely unexplored. I...
Xingze Zou, Jing Wang, Yuhua Zheng, Xueyi Chen, Haolei Bai, Lingcheng Kong, Syed A. R. Abu-Bakar,...
CogSearch: A Cognitive-Aligned Multi-Agent Framework for Proactive Decision Support in E-Commerce Search
Modern e-commerce search engines, largely rooted in passive retrieval-and-ranking models, frequently fail to support complex decision-making, leaving users overwhelmed by cognitive friction. In thi...
Zhouwei Zhai, Mengxiang Chen, Haoyun Xia, Jin Li, Renquan Zhou, Min Yang
CoMMET: To What Extent Can LLMs Perform Theory of Mind Tasks?
Theory of Mind (ToM)-the ability to reason about the mental states of oneself and others-is a cornerstone of human social intelligence. As Large Language Models (LLMs) become ubiquitous in real-wor...
Ruirui Chen, Weifeng Jiang, Chengwei Qin, Cheston Tan
Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
We present the application of the recently developed one-body Møller--Plesset perturbation theory (OBMP2) to the prediction of K-edge excited states. OBMP2 is a self-consistent perturbation theory ...
Lan Nguyen Tran
QUARE: Multi-Agent Negotiation for Balancing Quality Attributes in Requirements Engineering
Requirements engineering (RE) is critical to software success, yet automating it remains challenging because multiple, often conflicting quality attributes must be balanced while preserving stakeho...
Haowei Cheng, Milhan Kim, Foutse Khomh, Teeradaj Racharak, Nobukazu Yoshioka, Naoyasu Ubayashi, H...
ELISA: An Interpretable Hybrid Generative AI Agent for Expression-Grounded Discovery in Single-Cell Genomics
Translating single-cell RNA sequencing (scRNA-seq) data into mechanistic biological hypotheses remains a critical bottleneck, as agentic AI systems lack direct access to transcriptomic representati...
Omar Coser
Towards heterogeneous parallelism for SPHinXsys
This paper presents a Weakly Compressible Smoothed Particle Hydrodynamics (WCSPH) method solving the two-equation Reynolds-Averaged Navier-Stokes (RANS) model {for the turbulent wall-bounded flows ...
Xiangyu Hu, Alberto Guarnieri
Data Fusion with Distributional Equivalence Test-then-pool
Randomized controlled trials (RCTs) are the gold standard for causal inference, yet practical constraints often limit the size of the concurrent control arm. Borrowing control data from previous tr...
Linying Yang, Xing Liu, Robin J. Evans
Water droplet dynamics and evaporation in airtanker firefighting
This study presents the first systematic investigation of the dynamics of individual water droplets in the context of airtanker firefighting. While previous work has focused on ground-deposition pa...
Fabian Denner