arXiv subjects

Xiaoyang Wang

Publications and source records attributed to Xiaoyang Wang.

At least 73 records · Page 4Linked to original sources

arXiv2025

HL-index: Fast Reachability Query in Hypergraphs

Reachability in hypergraphs is essential for modeling complex groupwise interactions in real-world applications such as co-authorship, social network, and biological analysis, where relationships go beyond pairwise interactions. In this paper, we introduce the notion of s-reachability, where two vertices are s-reachable if there exists a sequence of hyperedges (i.e., a walk) connecting them, such that each pair of consecutive hyperedges shares at least s vertices. Moreover, we define the max-reachability query as a generalized form of the s-reachability problem, which aims to find the largest value of s that allows one vertex to reach another. To answer max-reachability queries in hypergraphs, we first analyze limitations of the existing vertex-to-vertex and hyperedge-to-hyperedge indexing techniques. We then introduce the HL-index, a compact vertex-to-hyperedge index tailored for the max-reachability problem. To both efficiently and effectively construct a minimal HL-index, we develop a fast covering relationship detection method to eliminate fruitless hypergraph traversals during index construction. A lightweight neighbor-index is further proposed to avoid repeatedly exploring neighbor relationships in hypergraphs and hence accelerate the construction. Extensive experiments on 20 datasets demonstrate the efficiency and scalability of our approach.

cs.DB↗

arXiv2025

Computing n-time correlation functions without ancilla qubits

The $n$-time correlation function is pivotal for establishing connections between theoretical predictions and experimental observations of a quantum system. Conventional methods for computing $n$-time correlation functions on quantum computers, such as the Hadamard test, generally require an ancilla qubit that controls the entire system -- an approach that poses challenges for digital quantum devices with limited qubit connectivity, as well as for analog quantum platforms lacking controlled operations. Here, we introduce a method to compute $n$-time correlation functions using only unitary evolutions on the system of interest, thereby eliminating the need for ancillas and the control operations. This approach substantially relaxes hardware connectivity requirements for digital processors and enables more practical measurements of $n$-time correlation functions on analog platforms. We demonstrate our protocol on IBM quantum hardware up to 12 qubits to measure the single-particle spectrum of the Schwinger model and the out-of-time-order correlator in the transverse-field Ising model. In the demonstration, we further introduce an error mitigation procedure based on signal processing that integrates signal filtering and correlation analysis, and successfully reproduces the noiseless simulation results from the noisy hardware. Our work highlights a route to exploring complex quantum many-body correlation functions in practice, even in the presence of realistic hardware limitations and noise.

quant-ph↗

arXiv2025

Enter the Void - Planning to Seek Entropy When Reward is Scarce

Model-based reinforcement learning (MBRL) offers an intuitive way to increase the sample efficiency of model-free RL methods by simultaneously training a world model that learns to predict the future. These models constitute the large majority of training compute and time and they are subsequently used to train actors entirely in simulation, but once this is done they are quickly discarded. We show in this work that utilising these models at inference time can significantly boost sample efficiency. We propose a novel approach that anticipates and actively seeks out informative states using the world model's short-horizon latent predictions, offering a principled alternative to traditional curiosity-driven methods that chase outdated estimates of high uncertainty states. While many model predictive control (MPC) based methods offer similar alternatives, they typically lack commitment, synthesising multiple multi-step plans at every step. To mitigate this, we present a hierarchical planner that dynamically decides when to replan, planning horizon length, and the commitment to searching entropy. While our method can theoretically be applied to any model that trains its own actors with solely model generated data, we have applied it to Dreamer to illustrate the concept. Our method finishes MiniWorld's procedurally generated mazes 50% faster than base Dreamer at convergence and in only 60% of the environment steps that base Dreamer's policy needs; it displays reasoned exploratory behaviour in Crafter, achieves the same reward as base Dreamer in a third of the steps; planning tends to improve sample efficiency on DeepMind Control tasks.

cs.AI↗

arXiv2025

OpenDataArena: A Fair and Open Arena for Benchmarking Post-Training Dataset Value

The rapid evolution of Large Language Models (LLMs) is predicated on the quality and diversity of post-training datasets. However, a critical dichotomy persists: while models are rigorously benchmarked, the data fueling them remains a black box--characterized by opaque composition, uncertain provenance, and a lack of systematic evaluation. This opacity hinders reproducibility and obscures the causal link between data characteristics and model behaviors. To bridge this gap, we introduce OpenDataArena (ODA), a holistic and open platform designed to benchmark the intrinsic value of post-training data. ODA establishes a comprehensive ecosystem comprising four key pillars: (i) a unified training-evaluation pipeline that ensures fair, open comparisons across diverse models (e.g., Llama, Qwen) and domains; (ii) a multi-dimensional scoring framework that profiles data quality along tens of distinct axes; (iii) an interactive data lineage explorer to visualize dataset genealogy and dissect component sources; and (iv) a fully open-source toolkit for training, evaluation, and scoring to foster data research. Extensive experiments on ODA--covering over 120 training datasets across multiple domains on 22 benchmarks, validated by more than 600 training runs and 40 million processed data points--reveal non-trivial insights. Our analysis uncovers the inherent trade-offs between data complexity and task performance, identifies redundancy in popular benchmarks through lineage tracing, and maps the genealogical relationships across datasets. We release all results, tools, and configurations to democratize access to high-quality data evaluation. Rather than merely expanding a leaderboard, ODA envisions a shift from trial-and-error data curation to a principled science of Data-Centric AI, paving the way for rigorous studies on data mixing laws and the strategic composition of foundation models.

cs.AI↗

arXiv2025

Towards Improving Interpretability of Language Model Generation through a Structured Knowledge Discovery Approach

Knowledge-enhanced text generation aims to enhance the quality of generated text by utilizing internal or external knowledge sources. While language models have demonstrated impressive capabilities in generating coherent and fluent text, the lack of interpretability presents a substantial obstacle. The limited interpretability of generated text significantly impacts its practical usability, particularly in knowledge-enhanced text generation tasks that necessitate reliability and explainability. Existing methods often employ domain-specific knowledge retrievers that are tailored to specific data characteristics, limiting their generalizability to diverse data types and tasks. To overcome this limitation, we directly leverage the two-tier architecture of structured knowledge, consisting of high-level entities and low-level knowledge triples, to design our task-agnostic structured knowledge hunter. Specifically, we employ a local-global interaction scheme for structured knowledge representation learning and a hierarchical transformer-based pointer network as the backbone for selecting relevant knowledge triples and entities. By combining the strong generative ability of language models with the high faithfulness of the knowledge hunter, our model achieves high interpretability, enabling users to comprehend the model output generation process. Furthermore, we empirically demonstrate the effectiveness of our model in both internal knowledge-enhanced table-to-text generation on the RotoWireFG dataset and external knowledge-enhanced dialogue response generation on the KdConv dataset. Our task-agnostic model outperforms state-of-the-art methods and corresponding language models, setting new standards on the benchmark.

cs.CL↗

arXiv2025

Revealing the dynamic responses of Pb under shock loading based on DFT-accuracy machine learning potential

Lead (Pb) is a typical low-melting-point ductile metal and serves as an important model material in the study of dynamic responses. Under shock-wave loading, its dynamic mechanical behavior comprises two key phenomena: plastic deformation and shock induced phase transitions. The underlying mechanisms of these processes are still poorly understood. Revealing these mechanisms remains challenging for experimental approaches. Non-equilibrium molecular dynamics (NEMD) simulations are an alternative theoretical tool for studying dynamic responses, as they capture atomic-scale mechanisms such as defect evolution and deformation pathways. However, due to the limited accuracy of empirical interatomic potentials, the reliability of previous NEMD studies is questioned. Using our newly developed machine learning potential for Pb-Sn alloys, we revisited the microstructure evolution in response to shock loading under various shock orientations. The results reveal that shock loading along the [001] orientation of Pb exhibits a fast, reversible, and massive phase transition and stacking fault evolution. The behavior of Pb differs from previous studies by the absence of twinning during plastic deformation. Loading along the [011] orientation leads to slow, irreversible plastic deformation, and a localized FCC-BCC phase transition in the Pitsch orientation relationship. This study provides crucial theoretical insights into the dynamic mechanical response of Pb, offering a theoretical input for understanding the microstructure-performance relationship under extreme conditions.

cond-mat.mtrl-sci↗

arXiv2025

LLM/Agent-as-Data-Analyst: A Survey

Large language models (LLMs) and agent techniques have brought a fundamental shift in the functionality and development paradigm of data analysis tasks (a.k.a LLM/Agent-as-Data-Analyst), demonstrating substantial impact across both academia and industry. In comparison with traditional rule or small-model based approaches, (agentic) LLMs enable complex data understanding, natural language interfaces, semantic analysis functions, and autonomous pipeline orchestration. From a modality perspective, we review LLM-based techniques for (i) structured data (e.g., NL2SQL, NL2GQL, ModelQA), (ii) semi-structured data (e.g., markup languages understanding, semi-structured table question answering), (iii) unstructured data (e.g., chart understanding, text/image document understanding), and (iv) heterogeneous data (e.g., data retrieval and modality alignment in data lakes). The technical evolution further distills four key design goals for intelligent data analysis agents, namely semantic-aware design, autonomous pipelines, tool-augmented workflows, and support for open-world tasks. Finally, we outline the remaining challenges and propose several insights and practical directions for advancing LLM/Agent-powered data analysis.

cs.AI↗

arXiv2025

ABACUS: An Electronic Structure Analysis Package for the AI Era

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and molecular dynamics functions and is compatible with both plane-wave basis sets and numerical atomic orbital basis sets. ABACUS serves as a platform that facilitates the integration of various electronic structure methods, such as Kohn-Sham DFT, stochastic DFT, orbital-free DFT, and real-time time-dependent DFT, etc. In addition, with the aid of high-performance computing, ABACUS is designed to perform efficiently and provide massive amounts of first-principles data for generating general-purpose machine learning potentials, such as DPA models. Furthermore, ABACUS serves as an electronic structure platform that interfaces with several AI-assisted algorithms and packages, such as DeePKS-kit, DeePMD, DP-GEN, DeepH, DeePTB, HamGNN, etc.

cond-mat.mtrl-sci↗

arXiv2025

Zero-Dimensional Stacking Domains Enable Strong-Ductile Synergy in Additive Manufactured Titanium

Alloying by addition of oxygen interstitials during additive manufacturing provides new routes to strengthen and toughen metals and alloys. The underlying mechanisms by which such interstitial atoms lead to enhanced properties remain, however, unclear, not least due a lack of quantitative atomic-scale models linking microstructure to properties. Here using quasi-3D imaging based on multi-slice electron ptychography, we reveal the importance of a new type of interstitial-character lattice defect, namely zero-dimensional stacking domains (ZDSDs), present in high density in AM-processed oxygen-modulated pure titanium. These ZDSDs promote slip diversity, and support intense work hardening, enabling a three-fold enhancement in both strength and ductility in Ti-0.45O compared to conventional pure Ti. The work demonstrates the potential for using interstitial solutes to enhance mechanical properties in a range of critical engineering alloys.

cond-mat.mtrl-sci↗

arXiv2025

Free Lunch for User Experience: Crowdsourcing Agents for Scalable User Studies

User studies are central to user experience research, yet recruiting participant is expensive, slow, and limited in diversity. Recent work has explored using Large Language Models as simulated users, but doubts about fidelity have hindered practical adoption. We deepen this line of research by asking whether scale itself can enable useful simulation, even if not perfectly accurate. We introduce Crowdsourcing Simulated User Agents, a method that recruits generative agents from billion-scale profile assets to act as study participants. Unlike handcrafted simulations, agents are treated as recruitable, screenable, and engageable across UX research stages. To ground this method, we demonstrate a game prototyping study with hundreds of simulated players, comparing their insights against a 10-participant local user study and a 20-participant crowdsourcing study with humans. We find a clear scaling effect: as the number of simulated user agents increases, coverage of human findings rises smoothly and plateaus around 90\%. 12.8 simulated agents are as useful as one locally recruited human, and 3.2 agents are as useful as one crowdsourced human. Results show that while individual agents are imperfect, aggregated simulations produce representative and actionable insights comparable to real users. Professional designers further rated these insights as balancing fidelity, cost, time efficiency, and usefulness. Finally, we release an agent crowdsourcing toolkit with a modular open-source pipeline and a curated pool of profiles synced from ongoing simulation research, to lower the barrier for researchers to adopt simulated participants. Together, this work contributes a validated method and reusable toolkit that expand the options for conducting scalable and practical UX studies.

cs.HC↗

arXiv2025

Efficient Learning-based Graph Simulation for Temporal Graphs

Graph simulation has recently received a surge of attention in graph processing and analytics. In real-life applications, e.g. social science, biology, and chemistry, many graphs are composed of a series of evolving graphs (i.e., temporal graphs). While most of the existing graph generators focus on static graphs, the temporal information of the graphs is ignored. In this paper, we focus on simulating temporal graphs, which aim to reproduce the structural and temporal properties of the observed real-life temporal graphs. In this paper, we first give an overview of the existing temporal graph generators, including recently emerged learning-based approaches. Most of these learning-based methods suffer from one of the limitations: low efficiency in training or slow generating, especially for temporal random walk-based methods. Therefore, we propose an efficient learning-based approach to generate graph snapshots, namely temporal graph autoencoder (TGAE). Specifically, we propose an attention-based graph encoder to encode temporal and structural characteristics on sampled ego-graphs. And we proposed an ego-graph decoder that can achieve a good trade-off between simulation quality and efficiency in temporal graph generation. Finally, the experimental evaluation is conducted among our proposed TGAE and representative temporal graph generators on real-life temporal graphs and synthesized graphs. It is reported that our proposed approach outperforms the state-of-the-art temporal graph generators by means of simulation quality and efficiency.

cs.LG↗

arXiv2025

DHG-Bench: A Comprehensive Benchmark for Deep Hypergraph Learning

Deep graph models have achieved great success in network representation learning. However, their focus on pairwise relationships restricts their ability to learn pervasive higher-order interactions in real-world systems, which can be naturally modeled as hypergraphs. To tackle this issue, Hypergraph Neural Networks (HNNs) have garnered substantial attention in recent years. Despite the proposal of numerous HNNs, the absence of consistent experimental protocols and multi-dimensional empirical analysis impedes deeper understanding and further development of HNN research. While several toolkits for deep hypergraph learning (DHGL) have been introduced to facilitate algorithm evaluation, they provide only limited quantitative evaluation results and insufficient coverage of advanced algorithms, datasets, and benchmark tasks. To fill the gap, we introduce DHG-Bench, the first comprehensive benchmark for HNNs. Specifically, DHG-Bench systematically investigates the characteristics of HNNs in terms of four dimensions: effectiveness, efficiency, robustness, and fairness. We comprehensively evaluate 17 state-of-the-art HNN algorithms on 22 diverse datasets spanning node-, edge-, and graph-level tasks, under unified experimental settings. Extensive experiments reveal both the strengths and limitations of existing algorithms, offering valuable insights and directions for future research. Furthermore, to facilitate reproducible research, we have developed an easy-to-use library for training and evaluating different HNN methods. The DHG-Bench library is available at: https://github.com/Coco-Hut/DHG-Bench.

cs.LG↗

arXiv2025

HydraRAG: Structured Cross-Source Enhanced Large Language Model Reasoning

Retrieval-augmented generation (RAG) enhances large language models (LLMs) by incorporating external knowledge. Current hybrid RAG system retrieves evidence from both knowledge graphs (KGs) and text documents to support LLM reasoning. However, it faces challenges like handling multi-hop reasoning, multi-entity questions, multi-source verification, and effective graph utilization. To address these limitations, we present HydraRAG, a training-free framework that unifies graph topology, document semantics, and source reliability to support deep, faithful reasoning in LLMs. HydraRAG handles multi-hop and multi-entity problems through agent-driven exploration that combines structured and unstructured retrieval, increasing both diversity and precision of evidence. To tackle multi-source verification, HydraRAG uses a tri-factor cross-source verification (source trustworthiness assessment, cross-source corroboration, and entity-path alignment), to balance topic relevance with cross-modal agreement. By leveraging graph structure, HydraRAG fuses heterogeneous sources, guides efficient exploration, and prunes noise early. Comprehensive experiments on seven benchmark datasets show that HydraRAG achieves overall state-of-the-art results on all benchmarks with GPT-3.5-Turbo, outperforming the strong hybrid baseline ToG-2 by an average of 20.3% and up to 30.1%. Furthermore, HydraRAG enables smaller models (e.g., Llama-3.1-8B) to achieve reasoning performance comparable to that of GPT-4-Turbo. The source code is available on https://stevetantan.github.io/HydraRAG/.

cs.CL↗

arXiv2025

MMAPG: A Training-Free Framework for Multimodal Multi-hop Question Answering via Adaptive Planning Graphs

Multimodal Multi-hop question answering requires integrating information from diverse sources, such as images and texts, to derive answers. Existing methods typically rely on sequential retrieval and reasoning, where each step builds on the previous output. However, this single-path paradigm makes them vulnerable to errors due to misleading intermediate steps. Moreover, developing multimodal models can be computationally expensive, often requiring extensive training. To address these limitations, we propose a training-free framework guided by an Adaptive Planning Graph, which consists of planning, retrieval and reasoning modules. The planning module analyzes the current state of the Adaptive Planning Graph, determines the next action and where to expand the graph, which enables dynamic and flexible exploration of reasoning paths. To handle retrieval of text to unspecified target modalities, we devise modality-specific strategies that dynamically adapt to distinct data types. Our approach preserves the characteristics of multimodal information without costly task-specific training, enabling seamless integration with up-to-date models. Finally, the experiments on MultimodalQA and WebQA show that our approach matches or outperforms existing models that rely on training.

cs.AI↗

arXiv2025

Router-Tuning: A Simple and Effective Approach for Enabling Dynamic-Depth in Transformers

Traditional transformer models often allocate a fixed amount of computational resources to every input token, leading to inefficient and unnecessary computation. To address this, the Mixture of Depths (MoD) was introduced to dynamically adjust the computational depth by skipping less important layers. Despite its promise, current MoD approaches remain under-explored and face two main challenges: (1) high training costs due to the need to train the entire model along with the routers that determine which layers to skip, and (2) the risk of performance degradation when important layers are bypassed. In response to the first issue, we propose Router-Tuning, a method that fine-tunes only the router on a small dataset, drastically reducing the computational overhead associated with full model training. For the second challenge, we propose MindSkip, which deploys Attention with Dynamic Depths. This method preserves the model's performance while significantly enhancing computational and memory efficiency. Extensive experiments demonstrate that our approach delivers competitive results while dramatically improving the computation efficiency, e.g., 21\% speedup and only a 0.2\% performance drop. The code is released at https://github.com/CASE-Lab-UMD/Router-Tuning.

cs.CL↗

arXiv2025

Parallel-R1: Towards Parallel Thinking via Reinforcement Learning

Parallel thinking has emerged as a novel approach for enhancing the reasoning capabilities of large language models (LLMs) by exploring multiple reasoning paths concurrently. However, activating such capabilities through training remains challenging, as existing methods predominantly rely on supervised fine-tuning (SFT) over synthetic data, which encourages teacher-forced imitation rather than exploration and generalization. Different from them, we propose \textbf{Parallel-R1}, the first reinforcement learning (RL) framework that enables parallel thinking behaviors for complex real-world reasoning tasks. Our framework employs a progressive curriculum that explicitly addresses the cold-start problem in training parallel thinking with RL. We first use SFT on prompt-generated trajectories from easier tasks to instill the parallel thinking ability, then transition to RL to explore and generalize this skill on harder problems. Experiments on various math benchmarks, including MATH, AMC23, and AIME, show that Parallel-R1 successfully instills parallel thinking, leading to 8.4% accuracy improvements over the sequential thinking model trained directly on challenging tasks with RL. Further analysis reveals a clear shift in the model's thinking behavior: at an early stage, it uses parallel thinking as an exploration strategy, while in a later stage, it uses the same capability for multi-perspective verification. Most significantly, we validate parallel thinking as a \textbf{mid-training exploration scaffold}, where this temporary exploratory phase unlocks a higher performance ceiling after RL, yielding a 42.9% improvement over the baseline on AIME25. Our model, data, and code will be open-source at https://github.com/zhengkid/Parallel-R1.

cs.CL↗

arXiv2025

OpenCSP: A Deep Learning Framework for Crystal Structure Prediction from Ambient to High Pressure

High-pressure crystal structure prediction (CSP) underpins advances in condensed matter physics, planetary science, and materials discovery. Yet, most large atomistic models are trained on near-ambient, equilibrium data, leading to degraded stress accuracy at tens to hundreds of gigapascals and sparse coverage of pressure-stabilized stoichiometries and dense coordination motifs. Here, we introduce OpenCSP, a machine learning framework for CSP tasks spanning ambient to high-pressure conditions. This framework comprises an open-source pressure-resolved dataset alongside a suite of publicly available atomistic models that are jointly optimized for accuracy in energy, force, and stress predictions. The dataset is constructed via randomized high-pressure sampling and iteratively refined through an uncertainty-guided concurrent learning strategy, which enriches underrepresented compression regimes while suppressing redundant DFT labeling. Despite employing a training corpus one to two orders of magnitude smaller than those of leading large models, OpenCSP achieves comparable or superior performance in high-pressure enthalpy ranking and stability prediction. Across benchmark CSP tasks spanning a wide pressure window, our models match or surpass MACE-MPA-0, MatterSim v1 5M, and GRACE-2L-OAM, with the largest gains observed at elevated pressures. These results demonstrate that targeted, pressure-aware data acquisition coupled with scalable architectures enables data-efficient, high-fidelity CSP, paving the way for autonomous materials discovery under ambient and extreme conditions.

cond-mat.mtrl-sci↗

arXiv2025

MoE-Health: A Mixture of Experts Framework for Robust Multimodal Healthcare Prediction

Healthcare systems generate diverse multimodal data, including Electronic Health Records (EHR), clinical notes, and medical images. Effectively leveraging this data for clinical prediction is challenging, particularly as real-world samples often present with varied or incomplete modalities. Existing approaches typically require complete modality data or rely on manual selection strategies, limiting their applicability in real-world clinical settings where data availability varies across patients and institutions. To address these limitations, we propose MoE-Health, a novel Mixture of Experts framework designed for robust multimodal fusion in healthcare prediction. MoE-Health architecture is specifically developed to handle samples with differing modalities and improve performance on critical clinical tasks. By leveraging specialized expert networks and a dynamic gating mechanism, our approach dynamically selects and combines relevant experts based on available data modalities, enabling flexible adaptation to varying data availability scenarios. We evaluate MoE-Health on the MIMIC-IV dataset across three critical clinical prediction tasks: in-hospital mortality prediction, long length of stay, and hospital readmission prediction. Experimental results demonstrate that MoE-Health achieves superior performance compared to existing multimodal fusion methods while maintaining robustness across different modality availability patterns. The framework effectively integrates multimodal information, offering improved predictive performance and robustness in handling heterogeneous and incomplete healthcare data, making it particularly suitable for deployment in diverse healthcare environments with heterogeneous data availability.

cs.LG↗