arXiv subjects

Xiao Xue

Publications and source records attributed to Xiao Xue.

At least 37 records · Page 2Linked to original sources

arXiv2026

Physical Fidelity Reconstruction via Improved Consistency-Distilled Flow Matching for Dynamical Systems

Reconstructing high-fidelity flow fields from low-fidelity observations is a central problem in scientific machine learning, yet recent diffusion and flow-matching models typically rely on iterative sampling, making them costly for latency-sensitive workflows such as ensemble forecasting, real-time visualization, and simulation-in-the-loop inference. We study whether a high-fidelity flow-matching generative model can be compressed into a compact one-step model for fast scientific flow reconstruction. Our approach distills an optimal-transport flow-matching teacher into a one-step consistency model. Low-fidelity observations are incorporated at inference by initializing the generative trajectory from a noised observation along the transport path, allowing an unconditional high-fidelity flow model to perform conditional reconstruction without retraining the teacher. We evaluate this distillation strategy on three fluid benchmarks, Smoke Buoyancy, Turbulent Channel Flow, and Kolmogorov Flow, using coarse-to-fine reconstruction as a controlled testbed at field sizes up to $256 \times 256$. Across these settings, the distilled student retains similar performance of the teacher's model on spectrum metrics, while using roughly half as many parameters and achieving a $12\times$ inference speedup over the flow-matching teacher. Under the same training budget, the distilled student also outperforms a one-step consistency model trained directly from scratch by $23.1\%$ in SSIM, showing that teacher distillation improves training efficiency rather than merely accelerating sampling. These results suggest a promising route for turning future high-capacity scientific generative models into compact reconstruction models that are faster to train, cheaper to run, and easier to deploy.

cs.LG↗

arXiv2026

CAMO: An Agentic Framework for Automated Causal Discovery from Micro Behaviors to Macro Emergence in LLM Agent Simulations

LLM-empowered agent simulations are increasingly used to study social emergence, yet the micro-to-macro causal mechanisms behind macro outcomes often remain unclear. This is challenging because emergence arises from intertwined agent interactions and meso-level feedback and nonlinearity, making generative mechanisms hard to disentangle. To this end, we introduce \textbf{\textsc{CAMO}}, an automated \textbf{Ca}usal discovery framework from \textbf{M}icr\textbf{o} behaviors to \textbf{M}acr\textbf{o} Emergence in LLM agent simulations. \textsc{CAMO} converts mechanistic hypotheses into computable factors grounded in simulation records and learns a compact causal representation centered on an emergent target $Y$. \textsc{CAMO} outputs a computable Markov boundary and a minimal upstream explanatory subgraph, yielding interpretable causal chains and actionable intervention levers. It also uses simulator-internal counterfactual probing to orient ambiguous edges and revise hypotheses when evidence contradicts the current view. Experiments across four emergent settings demonstrate the promise of \textsc{CAMO}.

cs.AI↗

arXiv2026

Quantum Coulomb drag signatures of Majorana bound states

Majorana bound states (MBSs), with their non-Abelian statistics and topological protection, are key candidates for fault-tolerant quantum computation. However, their unambiguous identification in solid-state systems remains a fundamental challenge. Here, we present a theoretical study demonstrating that drag transport in a capacitively coupled double quantum dot system offers a robust and nonlocal probe of weakly coupled MBSs. Using the master equation approach, we investigate both steady-state and transient dynamics and uncover a distinctive signature of MBSs, namely the emergence of pronounced split peaks in the drag transconductance, directly linked to inter-MBS coupling. We further show that the dynamics of quantum coherence is correlated with the emergence and enhancement of MBS-induced split peaks in the drag transconductance. A comparative analysis with trivial subgap states reveals key differences, that is, MBS-induced transconductance peaks are symmetric and exhibit characteristic splitting, while trivial-state features are generally asymmetric and lack such robust splitting behavior. These findings establish experimentally accessible criteria for distinguishing MBSs from trivial subgap states and provide a practical framework for probing Majorana physics through nonlocal transport.

cond-mat.mes-hall↗

arXiv2026

Quantum-Informed Machine Learning for Predicting Spatiotemporal Chaos with Practical Quantum Advantage

We introduce a quantum-informed machine learning (QIML) framework for modelling the long-term behaviour of high-dimensional chaotic systems. QIML combines a one-time, offline-trained quantum generative model with a classical autoregressive predictor for spatiotemporal field generation. The quantum model learns a quantum prior (Q-Prior) that guides the representation of small-scale interactions and improves the modelling of fine-scale dynamics. We evaluate QIML on the Kuramoto-Sivashinsky equation, two-dimensional Kolmogorov flow, and the three-dimensional turbulent channel flow used as a realistic inflow condition. Across these systems, QIML improves predictive distribution accuracy by up to 17.25% and full-spectrum fidelity by up to 29.36% relative to classical baselines. For turbulent channel inflow, the Q-Prior is trained on a superconducting quantum processor and proves essential: without it, predictions become unstable, whereas QIML produces physically consistent long-term forecasts that outperform leading PDE solvers. Beyond accuracy, QIML offers a memory advantage by compressing multi-megabyte datasets into a kilobyte-scale Q-Prior, enabling scalable integration of quantum resources into scientific modelling.

quant-ph↗

arXiv2026

Invariant Causal Routing for Governing Social Norms in Online Market Economies

Social norms are stable behavioral patterns that emerge endogenously within economic systems through repeated interactions among agents. In online market economies, such norms -- like fair exposure, sustained participation, and balanced reinvestment -- are critical for long-term stability. We aim to understand the causal mechanisms driving these emergent norms and to design principled interventions that can steer them toward desired outcomes. This is challenging because norms arise from countless micro-level interactions that aggregate into macro-level regularities, making causal attribution and policy transferability difficult. To address this, we propose \textbf{Invariant Causal Routing (ICR)}, a causal governance framework that identifies policy-norm relations stable across heterogeneous environments. ICR integrates counterfactual reasoning with invariant causal discovery to separate genuine causal effects from spurious correlations and to construct interpretable, auditable policy rules that remain effective under distribution shift. In heterogeneous agent simulations calibrated with real data, ICR yields more stable norms, smaller generalization gaps, and more concise rules than correlation or coverage baselines, demonstrating that causal invariance offers a principled and interpretable foundation for governance.

cs.LG↗

arXiv2026

On the Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction

Despite continuing hype about the role of AI in drug discovery, no "AI-discovered drugs" have so far received regulatory approval. Here we assess one of the latest AI based tools in this domain. The ability to rapidly predict protein-ligand structures and binding affinities is pivotal for accelerating drug discovery. Boltz-2, a recently developed biomolecular foundation model, aims to bridge the gap between AI efficiency and physics-based precision through a joint "co-folding" approach. In this study, we provide an extensive evaluation of Boltz-2 using two large-scale datasets: 16,780 compounds for 3CLPro and 21,702 compounds for TNKS2. We compare Boltz-2 predicted structures with traditional docking and binding affinities with binding free energies derived from the physics-based ESMACS protocol. Structural analysis reveals significant global RMSD variations, indicating that Boltz-2 predicts multiple protein conformations and ligand binding positions rather than a single converged pose. Energetic evaluations exhibit only weak to moderate correlations across the global datasets. Furthermore, a focused analysis of the top 100 compounds yields no significant correlation between the Boltz-2 predictions and the binding free energies from fine-grained ESMACS, alongside observed saturation difference in ligand structures. Our results show that while Boltz-2 offers substantial speed for initial screening, it lacks the energetic resolution required for lead identification. These findings highlight the necessity of employing physics-based methods for the reliability and refinement of AI-derived models.

physics.chem-ph↗

arXiv2026

Probing Ultralight Axion-like Dark Matter: A Pulsar Timing Arrays-Pulsar Polarization Arrays Synergy

Ultralight axionlike dark matter (ALDM) is a leading candidate in the dark matter realm, characterized by its prominent wave properties on astronomical scales. Pulsar timing arrays (PTAs) and Pulsar polarization arrays (PPAs) aim to detect this dark matter through timing and polarization measurements, respectively, of pulsars. The PTA relies on gravitational effects, while the PPA detects nongravitational effects. These two methods complement each other, synergistically enhancing the pulsar array's capability to identify the ALDM signals in the data. In this article, we provide a foundational development of this synergy. We begin by revisiting previously derived two-point correlation functions for both PTA and PPA, and extend the analysis to include the leading-order correlation between timing and polarization signals, encoded as a three-point function. We then explore the constructions of likelihood functions for PTA and combined PTA-PPA analyses within a Bayesian framework, aimed at detecting the characteristic correlations of ALDM signals. We emphasize the non-Gaussianity of the ALDM timing signals, which arises from their nonlinear dependence on the field, in contrast to the Gaussian nature of its polarization signals. To address the complexities introduced, we approach this investigation in two ways: one involves a Gaussian approximation with proper justifications, while the other derives the formalism from the generic Gaussian characteristics of the ALDM field. Particularly, for the combined PTA-PPA case, a clear connection between the three-point correlation function and the likelihood is established. We anticipate that these efforts will lead to further developments in PTA and PTA-PPA analysis methods, better accounting for the influence of non-Gaussianity.

astro-ph.CO↗

arXiv2026

From Agent Simulation to Social Simulator: A Comprehensive Review (Part 2)

The study of system complexity primarily has two objectives: to explore underlying patterns and to develop theoretical explanations. Pattern exploration seeks to clarify the mechanisms behind the emergence of system complexity, while theoretical explanations aim to identify the fundamental causes of this complexity. Laws are generally defined as mappings between variables, whereas theories offer causal explanations of system behavior. Agent Based Modeling(ABM) is an important approach for studying complex systems, but it tends to emphasize simulation over experimentation. As a result, ABM often struggles to deeply uncover the governing operational principles. Unlike conventional scenario analysis that relies on human reasoning, computational experiments emphasize counterfactual experiments-that is, creating parallel worlds that simulate alternative "evolutionary paths" of real-world events. By systematically adjusting input variables and observing the resulting changes in output variables, computational experiments provide a robust tool for causal inference, thereby addressing the limitations of traditional ABM. Together, these methods offer causal insights into the dynamic evolution of systems. This part can help readers gain a preliminary understanding of the entire computational experiment method, laying the foundation for the subsequent study.

cs.MA↗

arXiv2026

Uni-Flow: a unified autoregressive-diffusion model for complex multiscale flows

Spatiotemporal flows govern diverse phenomena across physics, biology, and engineering, yet modelling their multiscale dynamics remains a central challenge. Despite major advances in physics-informed machine learning, existing approaches struggle to simultaneously maintain long-term temporal evolution and resolve fine-scale structure across chaotic, turbulent, and physiological regimes. Here, we introduce Uni-Flow, a unified autoregressive-diffusion framework that explicitly separates temporal evolution from spatial refinement for modelling complex dynamical systems. The autoregressive component learns low-resolution latent dynamics that preserve large-scale structure and ensure stable long-horizon rollouts, while the diffusion component reconstructs high-resolution physical fields, recovering fine-scale features in a small number of denoising steps. We validate Uni-Flow across canonical benchmarks, including two-dimensional Kolmogorov flow, three-dimensional turbulent channel inflow generation with a quantum-informed autoregressive prior, and patient-specific simulations of aortic coarctation derived from high-fidelity lattice Boltzmann hemodynamic solvers. In the cardiovascular setting, Uni-Flow enables task-level faster than real-time inference of pulsatile hemodynamics, reconstructing high-resolution pressure fields over physiologically relevant time horizons in seconds rather than hours. By transforming high-fidelity hemodynamic simulation from an offline, HPC-bound process into a deployable surrogate, Uni-Flow establishes a pathway to faster-than-real-time modelling of complex multiscale flows, with broad implications for scientific machine learning in flow physics.

physics.flu-dyn↗

arXiv2026

Inference on inner galaxy structure via gravitational waves from supermassive binaries

The detection of a stochastic gravitational wave background by pulsar-timing arrays indicates the presence of a population of supermassive black hole binaries. Although the observed spectrum generally matches predictions for orbital evolution driven by gravitational-wave emission in circular orbits, there is a preference for a spectral turnover at the lowest observed frequencies, which may point to substantial hardening during a transition from early environmental influences to later stages dominated by emission. In the vicinity of these binaries, the ejection of stars or dark matter particles through gravitational three-body slingshots efficiently extracts orbital energy, leading to a low-frequency turnover in the spectrum. Here we model how the gravitational-wave spectrum depends on the initial inner galactic profile before scouring by binary ejections while accounting for a range of initial binary eccentricities. By analysing the NANOGrav 15-year data, we find that a parsec-scale galactic-centre density of around $10^6 M_{\odot} \mathrm{pc}^{-3}$ is favoured across most of the parameter space, thus shedding light on the environmental effects that shape black hole evolution and the combined matter density near galaxy centres.

astro-ph.HE↗

arXiv2026

Pulsar Polarization Array Limits on Ultralight Axion-like Dark Matter

We conduct the first-ever Pulsar Polarization Array (PPA) analysis to detect the ultralight Axion-Like Dark Matter (ALDM) using the polarization data of 22 millisecond pulsars from the third data release of Parkes Pulsar Timing Array. As one of the major dark matter candidates, the ultralight ALDM exhibits a pronounced wave nature on astronomical scales and offers a promising solution to small-scale structure issues within local galaxies. While the linearly polarized pulsar light travels through the ALDM galactic halo, its position angle (PA) can be subject to an oscillation induced by the ALDM Chern-Simons coupling with electromagnetic field. The PPA is thus especially suited for detecting the ultralight ALDM by correlating polarization data across the arrayed pulsars. To accomplish this task, we develop an advanced Bayesian analysis framework that allows us to construct pulsar PA residual time series, model noise contributions properly and search for pulsar cross-correlations. We find that for an ALDM density of $ρ_0=0.4\,\textrm{GeV}/\textrm{cm}^3$, the Parkes PPA offers the best global limits on the ALDM Chern-Simons coupling, namely $\lesssim 10^{-13.5}-10^{-12.2}~{\rm GeV}^{-1}$, for the mass range of $10^{-22} - 10^{-21}~{\rm eV}$. The crucial role of pulsar cross-correlation in recognizing the nature of the derived limits is also highlighted.

astro-ph.HE↗

arXiv2025

The SKAO Pulsar Timing Array

Pulsar timing arrays (PTAs) are ensembles of millisecond pulsars observed for years to decades. The primary goal of PTAs is to study gravitational-wave astronomy at nanohertz frequencies, with secondary goals of undertaking other fundamental tests of physics and astronomy. Recently, compelling evidence has emerged in established PTA experiments for the presence of a gravitational-wave background. To accelerate a confident detection of such a signal and then study gravitational-wave emitting sources, it is necessary to observe a larger number of millisecond pulsars to greater timing precision. The SKAO telescopes, which will be a factor of three to four greater in sensitivity compared to any other southern hemisphere facility, are poised to make such an impact. In this chapter, we motivate an SKAO pulsar timing array (SKAO PTA) experiment. We discuss the classes of gravitational waves present in PTA observations and how an SKAO PTA can detect and study them. We then describe the sources that can produce these signals. We discuss the astrophysical noise sources that must be mitigated to undertake the most sensitive searches. We then describe a realistic PTA experiment implemented with the SKA and place it in context alongside other PTA experiments likely ongoing in the 2030s. We describe the techniques necessary to search for gravitational waves in the SKAO PTA and motivate how very long baseline interferometry can improve the sensitivity of an SKAO PTA. The SKAO PTA will provide a view of the Universe complementary to those of the other large facilities of the 2030s.

astro-ph.HE↗

arXiv2025

Causal Sufficiency and Necessity Improves Chain-of-Thought Reasoning

Chain-of-Thought (CoT) prompting plays an indispensable role in endowing large language models (LLMs) with complex reasoning capabilities. However, CoT currently faces two fundamental challenges: (1) Sufficiency, which ensures that the generated intermediate inference steps comprehensively cover and substantiate the final conclusion; and (2) Necessity, which identifies the inference steps that are truly indispensable for the soundness of the resulting answer. We propose a causal framework that characterizes CoT reasoning through the dual lenses of sufficiency and necessity. Incorporating causal Probability of Sufficiency and Necessity allows us not only to determine which steps are logically sufficient or necessary to the prediction outcome, but also to quantify their actual influence on the final reasoning outcome under different intervention scenarios, thereby enabling the automated addition of missing steps and the pruning of redundant ones. Extensive experimental results on various mathematical and commonsense reasoning benchmarks confirm substantial improvements in reasoning efficiency and reduced token usage without sacrificing accuracy. Our work provides a promising direction for improving LLM reasoning performance and cost-effectiveness.

cs.CL↗

arXiv2025

From Agent Simulation to Social Simulator: A Comprehensive Review (Part 1)

This is the first part of the comprehensive review, focusing on the historical development of Agent-Based Modeling (ABM) and its classic cases. It begins by discussing the development history and design principles of Agent-Based Modeling (ABM), helping readers understand the significant challenges that traditional physical simulation methods face in the social domain. Then, it provides a detailed introduction to foundational models for simulating social systems, including individual models, environmental models, and rule-based models. Finally, it presents classic cases of social simulation, covering three types: thought experiments, mechanism exploration, and parallel optimization.

cs.MA↗

arXiv2025

Emotional Cognitive Modeling Framework with Desire-Driven Objective Optimization for LLM-empowered Agent in Social Simulation

The advent of large language models (LLMs) has enabled agents to represent virtual humans in societal simulations, facilitating diverse interactions within complex social systems. However, existing LLM-based agents exhibit severe limitations in affective cognition: They fail to simulate the bounded rationality essential for bridging virtual and real-world services; They lack empirically validated integration mechanisms embedding emotions within agent decision architectures. This paper constructs an emotional cognition framework incorporating desire generation and objective management, designed to achieve emotion alignment between LLM-based agents and humans, modeling the complete decision-making process of LLM-based agents, encompassing state evolution, desire generation, objective optimization, decision generation, and action execution. This study implements the proposed framework within our proprietary multi-agent interaction environment. Experimental results demonstrate that agents governed by our framework not only exhibit behaviors congruent with their emotional states but also, in comparative assessments against other agent types, demonstrate superior ecological validity and generate decision outcomes that significantly more closely approximate human behavioral patterns.

cs.AI↗

arXiv2025

Fast-Forward Lattice Boltzmann: Learning Kinetic Behaviour with Physics-Informed Neural Operators

The lattice Boltzmann equation (LBE), rooted in kinetic theory, provides a powerful framework for capturing complex flow behaviour by describing the evolution of single-particle distribution functions (PDFs). Despite its success, solving the LBE numerically remains computationally intensive due to strict time-step restrictions imposed by collision kernels. Here, we introduce a physics-informed neural operator framework for the LBE that enables prediction over large time horizons without step-by-step integration, effectively bypassing the need to explicitly solve the collision kernel. We incorporate intrinsic moment-matching constraints of the LBE, along with global equivariance of the full distribution field, enabling the model to capture the complex dynamics of the underlying kinetic system. Our framework is discretization-invariant, enabling models trained on coarse lattices to generalise to finer ones (kinetic super-resolution). In addition, it is agnostic to the specific form of the underlying collision model, which makes it naturally applicable across different kinetic datasets regardless of the governing dynamics. Our results demonstrate robustness across complex flow scenarios, including von Karman vortex shedding, ligament breakup, and bubble adhesion. This establishes a new data-driven pathway for modelling kinetic systems.

cs.LG↗

arXiv2025

Equivariant U-Shaped Neural Operators for the Cahn-Hilliard Phase-Field Model

Phase separation in binary mixtures, governed by the Cahn-Hilliard equation, plays a central role in interfacial dynamics across materials science and soft matter. While numerical solvers are accurate, they are often computationally expensive and lack flexibility across varying initial conditions and geometries. Neural operators provide a data-driven alternative by learning solution operators between function spaces, but current architectures often fail to capture multiscale behavior and neglect underlying physical symmetries. Here we show that an equivariant U-shaped neural operator (E-UNO) can learn the evolution of the phase-field variable from short histories of past dynamics, achieving accurate predictions across space and time. The model combines global spectral convolution with a multi-resolution U-shaped architecture and regulates translation equivariance to align with the underlying physics. E-UNO outperforms standard Fourier neural operator and U-shaped neural operator baselines, particularly on fine-scale and high-frequency structures. By encoding symmetry and scale hierarchy, the model generalizes better, requires less training data, and yields physically consistent dynamics. This establishes E-UNO as an efficient surrogate for complex phase-field systems.

cs.LG↗

arXiv2025

LLM-empowered Agents Simulation Framework for Scenario Generation in Service Ecosystem Governance

As the social environment is growing more complex and collaboration is deepening, factors affecting the healthy development of service ecosystem are constantly changing and diverse, making its governance a crucial research issue. Applying the scenario analysis method and conducting scenario rehearsals by constructing an experimental system before managers make decisions, losses caused by wrong decisions can be largely avoided. However, it relies on predefined rules to construct scenarios and faces challenges such as limited information, a large number of influencing factors, and the difficulty of measuring social elements. These challenges limit the quality and efficiency of generating social and uncertain scenarios for the service ecosystem. Therefore, we propose a scenario generator design method, which adaptively coordinates three Large Language Model (LLM) empowered agents that autonomously optimize experimental schemes to construct an experimental system and generate high quality scenarios. Specifically, the Environment Agent (EA) generates social environment including extremes, the Social Agent (SA) generates social collaboration structure, and the Planner Agent (PA) couples task-role relationships and plans task solutions. These agents work in coordination, with the PA adjusting the experimental scheme in real time by perceiving the states of each agent and these generating scenarios. Experiments on the ProgrammableWeb dataset illustrate our method generates more accurate scenarios more efficiently, and innovatively provides an effective way for service ecosystem governance related experimental system construction.

cs.AI↗