arXiv subjects

Qun Liu

Publications and source records attributed to Qun Liu.

At least 19 recordsLinked to original sources

arXiv2026

What Makes Good Agentic Data? An ACE Lens on Data Generation for LLM Agents

LLM agents increasingly rely on generated interaction data to learn how to interact with external environments. Agentic data generation must maintain consistency among environments, tasks, interactions, and success signals while producing experience that is useful rather than merely abundant. Existing work spans many agent domains, but domain-centered organization and heterogeneous evaluation often obscure common generation mechanisms and conflate candidate construction with verification and selection. This work develops a two-level framework for the field. First, we represent agentic data as a common factorized object $(E,q,τ,v)$, comprising an environment specification, task signal, interaction realization, and optional verifier. We organize generation paradigms by their primary anchor and dependency structure. Second, we formulate generation as constrained distribution design through the Accuracy-Complexity-divErsity (ACE) lens. Accuracy establishes the feasible support of grounded and internally consistent data. Within this support, Complexity places learning mass relative to the capability of a declared learner and execution configuration, while divErsity controls coverage and redundancy of data. Using this framework, we explore how prior work verifies generated experience, constructs and calibrates difficulty, and expands behavioral coverage. The literature reveals a shift toward execution-grounded accuracy, learner-relative complexity, and diversity beyond surface variation or dataset size. We further discuss broader directions and emerging trends in agentic data generation through the ACE lens, including their implications for scaling, data sources, training regimes and adaptive learning. Overall, the central challenge is not simply to generate more data, but to continually allocate valid, informative, and non-redundant experience as agents and environments evolve.

cs.AI↗

arXiv2026

SpanUQ: Span-Level Uncertainty Quantification for Large Language Model Generation

Uncertainty estimation is essential not only for the trustworthy deployment of large language models (LLMs) but also as a foundation for self-refinement in LLM generation. However, existing approaches operate at suboptimal granularities: token-level scores lack semantic coherence, while sequence-level scores fail to localize errors. We formalize Span-Level Uncertainty Estimation (SLUE), a new task that targets the natural granularity for uncertainty: semantically coherent text spans, each conveying a single assessable unit of meaning. To address this task, we introduce SPANUQ, a lightweight probe that distills the uncertainty knowledge from expensive multi-sample inference into a single forward pass over LLM hidden states. SPANUQ employs a DETR-style span decoder to simultaneously detect spans and estimate their uncertainty via a Mixture of Beta distribution, trained with a principled combination of Beta NLL regression and contrastive ranking objectives. We construct SPANUQ-BENCH, the first span-level uncertainty benchmark comprising 20K prompts, 293K annotated spans, and continuous soft labels derived from multi-sample claim verification. Experiments on five LLM backbones show that SPANUQ consistently achieves the best span-level uncertainty quality, outperforming the strongest probe baseline and all sampling-based methods while being 10-20x faster. Its DETR-based span detector attains 0.910 F1, surpassing the best heuristic by 39.4%, enabling precise error localization that sequence-level methods cannot provide. The framework generalizes across five LLMs spanning two model families.

cs.CL↗

arXiv2026

SENTINEL: Failure-Driven Reinforcement Learning for Training Tool-Using Language Model Agents

Language model agents are increasingly effective in solving realistic tasks through multi-turn tool use. However, training reliable tool-using agents remains challenging in practice. While reinforcement learning provides an on-policy paradigm for improving agents from their own environment interactions, its effectiveness depends heavily on the training task distribution. When tasks are fixed before training, the task distribution can become increasingly mismatched with the policy's evolving capabilities, causing many rollouts to be spent on uninformative tasks. We propose SENTINEL, a failure-driven reinforcement learning framework that turns the Solver's rollout failures into targeted training tasks. SENTINEL follows a Controller--Proposer--Solver loop: the Controller analyzes failed trajectories and summarizes recurring error patterns, the Proposer generates executable tasks that stress these weaknesses, and the Solver is trained on the targeted tasks. On Tau2-Bench Retail with Qwen3-4B-Thinking-2507, SENTINEL improves Pass\^{}1 from 66.4 to 74.9 and outperforms RL on general synthetic tasks across Pass\^{}k metrics. These results demonstrate that model failures provide an effective and scalable source of targeted training signal for improving tool-using language model agents.

cs.CL↗

arXiv2026

GenCellAgent: Generalizable, Training-Free Cellular Image Segmentation via Large Language Model Agents

Cellular image segmentation is essential for quantitative biology yet remains difficult due to heterogeneous modalities, morphological variability, and limited annotations. We present GenCellAgent, a training-free multi-agent framework that orchestrates specialist segmenters and generalist vision-language models via a planner-executor-evaluator loop (choose tool $\rightarrow$ run $\rightarrow$ quality-check) with long-term memory. The system (i) automatically routes images to the best tool, (ii) adapts on the fly using a few reference images when imaging conditions differ from what a tool expects, (iii) supports text-guided segmentation of organelles not covered by existing models, and (iv) commits expert edits to memory, enabling self-evolution and personalized workflows. Across seven cell-segmentation benchmarks spanning diverse microscopy modalities (4,718 images), this routing consistently matches or exceeds the best individual tool on every dataset and outperforms all baselines in overall accuracy. On out-of-distribution organelle data, GenCellAgent substantially outperforms specialist models that were not trained on the target domain, recovering structures that dedicated tools fail to detect. It also segments novel objects such as the Golgi apparatus via iterative text-guided refinement, with light human correction further boosting performance. Together, these capabilities provide a practical path to robust, adaptable cellular image segmentation without retraining, while reducing annotation burden and matching user preferences.

q-bio.QM↗

arXiv2026

Trajectory2Task: Training Robust Tool-Calling Agents with Synthesized Yet Verifiable Data for Complex User Intents

Tool-calling agents are increasingly deployed in real-world customer-facing workflows. Yet most studies on tool-calling agents focus on idealized settings with general, fixed, and well-specified tasks. In real-world applications, user requests are often (1) ambiguous, (2) changing over time, or (3) infeasible due to policy constraints, and training and evaluation data that cover these diverse, complex interaction patterns remain under-represented. To bridge the gap, we present Trajectory2Task, a verifiable data generation pipeline for studying tool use at scale under three realistic user scenarios: ambiguous intent, changing intent, and infeasible intents. The pipeline first conducts multi-turn exploration to produce valid tool-call trajectories. It then converts these trajectories into user-facing tasks with controlled intent adaptations. This process yields verifiable task that support closed-loop evaluation and training. We benchmark seven state-of-the-art LLMs on the generated complex user scenario tasks and observe frequent failures. Finally, using successful trajectories obtained from task rollouts, we fine-tune lightweight LLMs and find consistent improvements across all three conditions, along with better generalization to unseen tool-use domains, indicating stronger tool-calling ability.

cs.CL↗

arXiv2026

Extracting and Following Paths for Robust Relational Reasoning with Large Language Models

Large language models (LLMs) possess vast semantic knowledge but often struggle with complex reasoning tasks, particularly in relational reasoning problems such as kinship or spatial reasoning. In this paper, we present Path-of-Thoughts (PoT), a novel framework for solving relation reasoning that decomposes the task into three key stages: graph extraction, path identification, and reasoning. Unlike previous approaches, PoT efficiently extracts a reasoning graph that identifies crucial entities, relations, and attributes within the context. Subsequently, PoT identifies query-relevant reasoning paths within the graph, facilitating downstream reasoning of potential answers. Experimental evaluations across four datasets of relational reasoning demonstrate that PoT surpasses state-of-the-art baselines by a significant margin (up to 21.3%) without requiring fine-tuning or extensive LLM calls. Furthermore, unlike prior neuro-symbolic methods, PoT exhibits improved resilience against LLM extraction errors and input ambiguity by leveraging the compositional nature of graphs.

cs.CL↗

arXiv2026

Gradually Excavating External Knowledge for Implicit Complex Question Answering

Recently, large language models (LLMs) have gained much attention for the emergence of human-comparable capabilities and huge potential. However, for open-domain implicit question-answering problems, LLMs may not be the ultimate solution due to the reasons of: 1) uncovered or out-of-date domain knowledge, 2) one-shot generation and hence restricted comprehensiveness. To this end, this work proposes a gradual knowledge excavation framework for open-domain complex question answering, where LLMs iteratively and actively acquire external information, and then reason based on acquired historical knowledge. Specifically, during each step of the solving process, the model selects an action to execute, such as querying external knowledge or performing a single logical reasoning step, to gradually progress toward a final answer. Our method can effectively leverage plug-and-play external knowledge and dynamically adjust the strategy for solving complex questions. Evaluated on the StrategyQA dataset, our method achieves 78.17% accuracy with less than 6% parameters of its competitors, setting new SOTA for ~10B-scale LLMs.

cs.CL↗

arXiv2026

ToolACE-MT: Non-Autoregressive Generation for Agentic Multi-Turn Interaction

Agentic task-solving with Large Language Models (LLMs) requires multi-turn, multi-step interactions, often involving complex function calls and dynamic user-agent exchanges. Existing simulation-based data generation methods for such scenarios rely heavily on costly autoregressive interactions between multiple LLM agents, thereby compromising the practical efficiency of agentic data generation. In this paper, we propose ToolACE-MT, a novel Non-Autoregressive Iterative Generation framework for constructing high-quality multi-turn agentic dialogues. ToolACE-MT generates full conversational trajectories through three stages: coarse-grained initialization, iterative refinement, and offline verification. The initialization phase builds a structurally complete yet semantically coarse dialogue skeleton; the iterative refinement phase introduces realistic complexities and continued refinement via mask-and-fill operations; and the offline verification phase ensures correctness and coherence via rule- and model-based checks. Experiments demonstrate that ToolACE-MT enables efficient, effective and generalizable agentic data generation, offering a new paradigm for high-quality data construction in tool-augmented LLM scenarios.

cs.CL↗

arXiv2026

Teaching LLMs According to Their Aptitude: Adaptive Reasoning for Mathematical Problem Solving

Existing approaches to mathematical reasoning with large language models (LLMs) rely on Chain-of-Thought (CoT) for generalizability or Tool-Integrated Reasoning (TIR) for precise computation. While efforts have been made to combine these methods, they primarily rely on post-selection or predefined strategies, leaving an open question: whether LLMs can autonomously adapt their reasoning strategy based on their inherent capabilities. In this work, we propose TATA (Teaching LLMs According to Their Aptitude), an adaptive framework that enables LLMs to personalize their reasoning strategy spontaneously, aligning it with their intrinsic aptitude. TATA incorporates base-LLM-aware data selection during supervised fine-tuning (SFT) to tailor training data to the model's unique abilities. This approach equips LLMs to autonomously determine and apply the appropriate reasoning strategy at test time. We evaluate TATA through extensive experiments on six mathematical reasoning benchmarks, using both general-purpose and math-specialized LLMs. Empirical results demonstrate that TATA effectively combines the complementary strengths of CoT and TIR, achieving superior or comparable performance with improved inference efficiency compared to TIR alone. Further analysis underscores the critical role of aptitude-aware data selection in enabling LLMs to make effective and adaptive reasoning decisions and align reasoning strategies with model capabilities.

cs.CL↗

arXiv2026

Don't Shoot The Breeze: Topic Continuity Model Using Nonlinear Naive Bayes With Attention

Utilizing Large Language Models (LLM) as chatbots in diverse business scenarios often presents the challenge of maintaining topic continuity. Abrupt shifts in topics can lead to poor user experiences and inefficient utilization of computational resources. In this paper, we present a topic continuity model aimed at assessing whether a response aligns with the initial conversation topic. Our model is built upon the expansion of the corresponding natural language understanding (NLU) model into quantifiable terms using a Naive Bayes approach. Subsequently, we have introduced an attention mechanism and logarithmic nonlinearity to enhance its capability to capture topic continuity. This approach allows us to convert the NLU model into an interpretable analytical formula. In contrast to many NLU models constrained by token limits, our proposed model can seamlessly handle conversations of any length with linear time complexity. Furthermore, the attention mechanism significantly improves the model's ability to identify topic continuity in complex conversations. According to our experiments, our model consistently outperforms traditional methods, particularly in handling lengthy and intricate conversations. This unique capability offers us an opportunity to ensure the responsible and interpretable use of LLMs.

cs.CL↗

arXiv2026

ARTIS: Agentic Risk-Aware Test-Time Scaling via Iterative Simulation

Current test-time scaling (TTS) techniques enhance large language model (LLM) performance by allocating additional computation at inference time, yet they remain insufficient for agentic settings, where actions directly interact with external environments and their effects can be irreversible and costly. We propose ARTIS, Agentic Risk-Aware Test-Time Scaling via Iterative Simulation, a framework that decouples exploration from commitment by enabling test-time exploration through simulated interactions prior to real-world execution. This design allows extending inference-time computation to improve action-level reliability and robustness without incurring environmental risk. We further show that naive LLM-based simulators struggle to capture rare but high-impact failure modes, substantially limiting their effectiveness for agentic decision making. To address this limitation, we introduce a risk-aware tool simulator that emphasizes fidelity on failure-inducing actions via targeted data generation and rebalanced training. Experiments on multi-turn and multi-step agentic benchmarks demonstrate that iterative simulation substantially improves agent reliability, and that risk-aware simulation is essential for consistently realizing these gains across models and tasks.

cs.CL↗

arXiv2026

ToolACE-R: Model-aware Iterative Training and Adaptive Refinement for Tool Learning

Tool learning, which allows Large Language Models (LLMs) to leverage external tools for solving complex user tasks, has emerged as a promising avenue for extending model capabilities. However, existing approaches primarily focus on data synthesis for fine-tuning LLMs to invoke tools effectively, largely ignoring how to fully stimulate the potential of the model. In this paper, we propose ToolACE-R, a novel framework that includes both model-aware iterative training and adaptive refinement for tool learning. ToolACE-R features a model-aware iterative training procedure that progressively adjust training samples based on the model's evolving capabilities to maximize its potential. Additionally, it incorporates self-refinement training corpus which emphasizes LLM's ability to iteratively refine their tool calls, optimizing performance without requiring external feedback. Furthermore, we introduce adaptive self-refinement mechanism for efficient test-time scaling, where the trained model can autonomously determine when to stop the process based on iterative self-refinement. We conduct extensive experiments across several benchmark datasets, showing that ToolACE-R achieves competitive performance compared to advanced API-based models. The performance of tool invocation can be further improved efficiently through adaptive self-refinement. These results highlight the effectiveness and generalizability of ToolACE-R, offering a promising direction for more efficient and scalable tool learning.

cs.CL↗

arXiv2025

REIC: RAG-Enhanced Intent Classification at Scale

Accurate intent classification is critical for efficient routing in customer service, ensuring customers are connected with the most suitable agents while reducing handling times and operational costs. However, as companies expand their product lines, intent classification faces scalability challenges due to the increasing number of intents and variations in taxonomy across different verticals. In this paper, we introduce REIC, a Retrieval-augmented generation Enhanced Intent Classification approach, which addresses these challenges effectively. REIC leverages retrieval-augmented generation (RAG) to dynamically incorporate relevant knowledge, enabling precise classification without the need for frequent retraining. Through extensive experiments on real-world datasets, we demonstrate that REIC outperforms traditional fine-tuning, zero-shot, and few-shot methods in large-scale customer service settings. Our results highlight its effectiveness in both in-domain and out-of-domain scenarios, demonstrating its potential for real-world deployment in adaptive and large-scale intent classification systems.

cs.CL↗

arXiv2025

ReliableMath: Benchmark of Reliable Mathematical Reasoning on Large Language Models

Although demonstrating remarkable performance on reasoning tasks, Large Language Models (LLMs) still tend to fabricate unreliable responses when confronted with problems that are unsolvable or beyond their capability, severely undermining the reliability. Prior studies of LLM reliability have primarily focused on knowledge tasks to identify unanswerable questions, while mathematical reasoning tasks have remained unexplored due to the dearth of unsolvable math problems. To systematically investigate LLM reliability in mathematical reasoning tasks, we formulate the reliability evaluation for both solvable and unsolvable problems. We then develop a ReliableMath dataset which incorporates open-source solvable problems and high-quality unsolvable problems synthesized by our proposed construction workflow with human evaluations. Experiments are conducted on various LLMs with several key findings uncovered. LLMs fail to directly identify unsolvable problems and always generate fabricated responses. When instructing LLMs to indicate unsolvability using a reliable prompt, the reliability of larger-sized LLMs remains on solvable problems, but notably improves on unsolvable problems yet still falls short of solvable problems. However, small LLMs rarely show any progress despite employing reliable prompts. Therefore, we further propose an alignment strategy to enhance small LLMs' reliability, which can significantly improve LLM reliability performances on both in-domain and out-of-domain tasks.

cs.CL↗

arXiv2025

Thus Spake Long-Context Large Language Model

Long context is an important topic in Natural Language Processing (NLP), running through the development of NLP architectures, and offers immense opportunities for Large Language Models (LLMs), giving LLMs the lifelong learning potential akin to humans. Unfortunately, the pursuit of a long context is accompanied by numerous obstacles. Nevertheless, long context remains a core competitive advantage for LLMs. In the past two years, the context length of LLMs has achieved a breakthrough extension to millions of tokens. Moreover, research on long-context LLMs has expanded beyond length extrapolation to a comprehensive focus on architecture, infrastructure, training, and evaluation technologies. Inspired by the symphonic poem, Thus Spake Zarathustra, we draw an analogy between the journey of extending the context of LLM and the attempts of humans to transcend their mortality. In this survey, we will illustrate how LLM struggles between the tremendous need for a longer context and its equal need to accept the fact that it is ultimately finite. To achieve this, we give a global picture of the lifecycle of long-context LLMs from four perspectives: architecture, infrastructure, training, and evaluation, showcasing the full spectrum of long-context technologies. At the end of this survey, we will present 10 unanswered questions currently faced by long-context LLMs. We hope this survey can serve as a systematic introduction to research on long-context LLMs. Video: https://www.bilibili.com/video/BV11h9AYoEYj. Github: https://github.com/OpenMOSS/Thus-Spake-Long-Context-LLM.

cs.CL↗

arXiv2025

XDIP: A Curated X-ray Absorption Spectrum Dataset for Iron-Containing Proteins

Earth-abundant iron is an essential metal in regulating the structure and function of proteins. This study presents the development of a comprehensive X-ray Absorption Spectroscopy (XAS) database focused on iron-containing proteins, addressing a critical gap in available high-quality annotated spectral data for iron-containing proteins. The database integrates detailed XAS spectra with their corresponding local structural data of proteins and enables direct comparison between spectral features and structural motifs. Utilizing a combination of manual curation and semi-automated data extraction techniques, we developed a comprehensive dataset via extensive literature review, ensuring the quality and accuracy of data, which contains 437 protein structures and 1954 XAS spectrums. Our methods included careful documentation and validation processes to ensure accuracy and reproducibility. This dataset not only centralizes information on iron-containing proteins but also supports advanced data-driven discoveries, such as machine learning, to predict and analyze protein structure and functions. This work underscores the potential of integrating detailed spectroscopic data with structural biology to advance the field of biological chemistry and catalysis.

q-bio.BM↗

arXiv2025

Spectra-to-Structure and Structure-to-Spectra Inference Across the Periodic Table

X-ray Absorption Spectroscopy (XAS) is a powerful technique for probing local atomic environments, yet its interpretation remains limited by the need for expert-driven analysis, computationally expensive simulations, and element-specific heuristics. Recent advances in machine learning have shown promise for accelerating XAS interpretation, but many existing models are narrowly focused on specific elements, edge types, or spectral regimes. In this work, we present XAStruct, a learning-based system capable of both predicting XAS spectra from crystal structures and inferring local structural descriptors from XAS input. XAStruct is trained on a large-scale dataset spanning over 70 elements across the periodic table, enabling generalization to a wide variety of chemistries and bonding environments. The framework includes the first machine learning approach for predicting neighbor atom types directly from XAS spectra, as well as a generalizable regression model for mean nearest-neighbor distance that requires no element-specific tuning. By combining deep neural networks for complex structure property mappings with efficient baseline models for simpler tasks, XAStruct offers a scalable and extensible solution for data-driven XAS analysis and local structure inference. The source code will be released upon paper acceptance.

cs.LG↗

arXiv2025

ToolACE: Winning the Points of LLM Function Calling

Function calling significantly extends the application boundary of large language models, where high-quality and diverse training data is critical for unlocking this capability. However, real function-calling data is quite challenging to collect and annotate, while synthetic data generated by existing pipelines tends to lack coverage and accuracy. In this paper, we present ToolACE, an automatic agentic pipeline designed to generate accurate, complex, and diverse tool-learning data. ToolACE leverages a novel self-evolution synthesis process to curate a comprehensive API pool of 26,507 diverse APIs. Dialogs are further generated through the interplay among multiple agents, guided by a formalized thinking process. To ensure data accuracy, we implement a dual-layer verification system combining rule-based and model-based checks. We demonstrate that models trained on our synthesized data, even with only 8B parameters, achieve state-of-the-art performance on the Berkeley Function-Calling Leaderboard, rivaling the latest GPT-4 models. Our model and a subset of the data are publicly available at https://huggingface.co/Team-ACE.

cs.LG↗