arXiv subjects

Yaqing Wang

Publications and source records attributed to Yaqing Wang.

At least 19 recordsLinked to original sources

arXiv2026

QRAE: Query-Relevant Attention Entropy for Context Compression in DeepSearch Agents

DeepSearch LLM agents repeatedly search and carry retrieved sources into subsequent reasoning steps. This expanding context increases token consumption and latency, although many results do not contribute to later reasoning. We propose Query-Relevant Attention Entropy (QRAE), an online context compression method that uses sparse evidence-assessment heads to decide which intact retrieved chunks should persist across reasoning steps. It scores bounded candidate batches through paired prefills: a query-free control suppresses shared attention responses, while normalized entropy measures the breadth of the positive response within each chunk. High-scoring chunks enter a persistent evidence whitelist and are included in the reasoning context. Uncertain chunks remain outside the reasoning context but are retained in a candidate cache, where they can be retrieved for later reevaluation. QRAE requires neither an additional generative compression pass nor modification of the attention operator. Across multiple DeepSearch benchmarks and reasoning models, QRAE improves task success by an average of 2.35 percentage points and reduces end-to-end latency and reported token usage by an average of 30% and 45%, respectively. These benefits generalize to a model with nearly 100B parameters.

cs.LG↗

arXiv2026

AtariBench: Evaluating Spatiotemporal Reasoning of Vision-Language Models in Atari Gameplay

Vision-Language Models (VLMs) have achieved strong performance on static visual understanding benchmarks, yet their ability to act in dynamic environments remains less well understood. We introduce AtariBench, a controlled benchmark that evaluates VLMs across 20 Atari 2600 games, requiring models to make sequential decisions from high-temporal-resolution gameplay streams. By decoupling fast in-game dynamics from wall-clock inference speed, AtariBench focuses on whether models can perceive rapid visual state changes, reason over spatiotemporal dynamics, and ground actions in the current observation. Our experiments reveal substantial limitations in state-of-the-art VLMs: models often fail to infer object motion and direction, exhibit brittle sequential decision-making, and over-rely on textual interaction history despite newly appended visual feedback. We further introduce a separability analysis to identify which in-game scores provide reliable signals of model competence, and use the benchmark to study how memory design and prompting strategies affect performance. Overall, AtariBench exposes a persistent gap between passive visual perception and active decision-making, providing a lightweight and rigorous testbed for developing VLMs that can reason and act in dynamic environments.

cs.CV↗

arXiv2026

Probe Before You Edit: Probing-Guided Molecular Optimization for LLM Agents in Structure-Based Drug Design

Structure-based drug design increasingly employs LLM agents to iteratively refine ligands against a target pocket, yet a viable ligand must satisfy two often-conflicting objectives---binding affinity and druggability---which single optimization steps rarely improve together. To quantify this difficulty, we introduce two diagnostic metrics: the first measures how often a single edit improves both objectives, and the second measures how often a gain on one objective comes with a loss on the other. Applying these diagnostics to current LLM-agent pipelines exposes a consistent failure mode: the agent performs molecular editing without knowing how the pocket-ligand complex responds to local modifications, thus rarely achieving joint improvement. Inspired by medicinal chemists, who probe the pocket-ligand complex with controlled analog edits before choosing an optimization direction, we propose \textbf{PROBE}, an optimization framework built around edit--response probing. PROBE first decomposes the ligand into editable sites and builds a pocket-specific \textbf{site map} that flags where joint gains are plausible, where the two objectives are likely in tension, and where liability substructures should be changed; it then performs controlled probe edits whose responses are distilled into an \textbf{EditManual}. Guided by the site map and EditManual, PROBE runs an iterative multi-agent optimization loop. On the CrossDocked2020 benchmark, PROBE achieves state-of-the-art performance and substantially mitigates the failure modes exposed by our diagnostics metrics. Codes are in https://github.com/yzf-code/PROBE/tree/main

cs.AI↗

arXiv2026

What Transfers Across Protein Pockets? Experience Reuse in Molecular Optimization for Agentic Structure-Based Drug Design

LLM agents optimize a ligand in a protein pocket by editing it step by step and docking each edit. Recent agents first spend extra dockings probing the complex with controlled edits; guidance induced from these probes is reported to help more than the chemical knowledge the model already carries. The probes are then discarded with the instance that produced them, so the obvious next step is to keep them in an experience base, letting a new pocket inherit what earlier ones already paid for. Such a base is read through a \emph{key}: the record properties under which past edits are pooled and a new one is looked up. Using the full log of one such run over the CrossDocked2020 test-set pockets, we ask whether its keys recur on a pocket the base has never seen and still separate improving from worsening edits. \crchange{Using} the contacts at the site being edited, the action, and the round as \crchange{a} key, the base separates them sharply. Within our analysis, this separation is largely explained by how much the edit changed the molecule's size, the action, and the round, none of which describes the target. That is not because the target is irrelevant: naming it outright separates them several times more sharply. For a pocket absent from the base, transfer must rely on a description rather than its identity. Among the exact-match descriptions we evaluate, the more specific ones rarely recur, whereas the coarser ones provide little separation; the signals that do transfer primarily describe the edit and the molecule it produced rather than the target. Under the representations and lookup scheme studied here, an experience base may be more useful for prioritizing an agent's own proposals for docking than for directly prescribing what to build.

cs.AI↗

arXiv2026

Agentic In-Context Learning: What Algorithms Can Transformers Learn in Closed-Loop Interaction?

The learning algorithm view of in-context learning (ICL) studies how fixed-parameter Transformers learn from supplied examples. Language model agents extend this setting through interaction: their actions determine what evidence enters context next. We call this regime Agentic In-Context Learning (Agentic ICL). Existing studies largely depend on externally supplied contexts or reward-bearing interaction histories, while work on general tool-using agents lacks a learning algorithm view. We represent an interactive learner by its state, update, and decision rule, covering active learning, bandits, and online reinforcement learning (RL). For expressivity, we construct causal Transformers that approximate these algorithms over a finite horizon, and bound the resulting loss in return. For training, we characterize when optimizing process rewards preserves behavior that maximizes the final outcome. Distillation experiments show that Transformers can learn to execute three representative recursions. We then train models from outcome or process rewards without oracle action or state targets, as in RL post-training. Different rewards yield distinct decision policies. Improving the alignment of process supervision with outcome-optimal action preferences shifts learned decisions accordingly. Such behavioral differences persist in a pretrained language model across textual paraphrases.

cs.AI↗

arXiv2026

DeltaReplay: Task-Relative Memory Reuse for Mobile GUI Agents

Memory-augmented mobile GUI agents store successful execution trajectories and reuse them in later tasks, but a stored trajectory rarely matches a new task exactly. The new task may use different parameters, share only some of its steps with a stored trajectory, or have no relevant record in memory. Forcing the agent to use irrelevant memory can mislead it, whereas discarding memory that may still be useful deprives it of guidance from past experience. To address this dilemma, we propose DeltaReplay, a step-level memory reuse framework that decides how to use existing memory without modifying it. We observe that the reusable part of a stored record is determined not by the record itself but by its relation to the new task, mainly through two factors: page-level consistency and action-level generality. We therefore store execution trajectories as paths in a transition graph, whose nodes (pages) and edges (actions between pages) capture these two factors. At reuse time, the action on each edge is split into a task-independent operation and task-specific parameters. DeltaReplay then compares each recorded step with the new task and the current screen, and decides whether to follow it, execute it after replacing its parameters, or leave it to the base agent. On AndroidWorld and SPA-Bench, DeltaReplay improves the task success rate over a base agent with the same backbone by up to 10.3 and 25.0 percentage points, respectively. These results indicate that deciding at each step how to use retrieved memory lets agents benefit even from partially matching trajectories.

cs.AI↗

arXiv2026

Node-level Graph Neural Architecture Search Framework

In recent years, Graph Neural Networks (GNNs) and architecture search frameworks have gained extensive application in non-Euclidean data processing, attributable to their superior capacity in managing unstructured data. Nevertheless, traditional approaches typically apply uniform convolution operations to all nodes, regardless of their varying structural and feature characteristics, which can undermine model performance and result in over-smoothing issues as the number of layers increases. To overcome this limitation, in this work, we propose a \textbf{N}ode-Level \textbf{G}raph \textbf{N}eural \textbf{A}rchitecture \textbf{S}earch (N-GNAS) algorithm. It can automatically choose an appropriate network architecture for each subset of nodes when updating node features. N-GNAS also introduces a contrastive learning loss to separate sample features from different categories and vice versa. In experiments conducted on eight datasets for node and graph classification, our methodology outperforms current leading GNAS techniques and traditional human-designed GNNs. For example, it achieves an accuracy rate of 78.26\% on the CiteSeer dataset.

cs.LG↗

arXiv2026

Mechanistic Attention Guidance for Agent Memory Refinement

Existing self-evolving memory systems mainly improve agent memory based on textual outputs, such as task trajectories and reflections. However, this text-based paradigm rarely incorporates internal mechanistic signals, leaving how retrieved memory is actually utilized during task execution underexplored. This limitation can lead to unreliable error attribution and hallucinated memory modifications. In this work, we show that retrieval-head attention provides a mechanistic signal for revealing segment-level memory utilization. By aggregating attention over memory segments and decision steps, we construct a context utilization matrix that exposes recurring memory-use patterns and indicates corresponding refinement strategies. Building on this observation, we propose Attention-Guided Memory Refinement (AGMR), a framework that uses utilization patterns revealed by attention to guide targeted segment-level memory updates. AGMR corrects or enhances memory for failed executions, simplifies memory for successful executions, and verifies each update through re-execution. Experiments on interactive decision-making benchmarks show that AGMR improves both task performance and memory efficiency over text-only memory refinement baselines. Code is available at https://anonymous.4open.science/r/AGMR_code-3262/

cs.AI↗

arXiv2026

Diagnosing Multi-step Reasoning Failures in Black-box LLMs via Stepwise Confidence Attribution

Large Language Models have achieved strong performance on reasoning tasks with objective answers by generating step-by-step solutions, but diagnosing where a multi-step reasoning trace might fail remains difficult. Confidence estimation offers a diagnostic signal, yet existing methods are restricted to final answers or require internal model access. In this paper, we introduce Stepwise Confidence Attribution (SCA), a framework for closed-source LLMs that assigns step-level confidence based only on generated reasoning traces. SCA applies the Information Bottleneck principle: steps aligning with consensus structures across correct solutions receive high confidence, while deviations are flagged as potentially erroneous. We propose two complementary methods: (1) NIBS, a non-parametric IB approach measuring consistency without graph structures, and (2) GIBS, a graph-based IB model that learns subgraphs through a differentiable mask to capture logical variability. Extensive experiments on mathematical reasoning and multi-hop question answering show that SCA reliably identifies low-confidence steps strongly correlated with reasoning errors. Moreover, using step-level confidence to guide self-correction improves the correction success rate by up to 13.5\% over answer-level feedback.

cs.CL↗

arXiv2026

Language Model Networks: Supervision-Efficient Learning through Dense Communication

Language models are increasingly used not only as standalone predictors but also as components in larger inference systems, from test-time scaling to multi-agent collaboration. We study language model networks, where pre-trained language models serve as reusable nodes and intelligence emerges from their topology, communication, and optimization. Existing systems mostly communicate through natural language: easy to deploy, but discrete, inefficient, and hard to optimize from end-task supervision. We propose LMNet, a dense and differentiable realization of this paradigm. LMNet uses stripped LLMs as vertex modules and trainable seq2seq modules as communication edges, enabling intermediate nodes to exchange dense vectors while preserving natural-language input and output at the system boundary. By bypassing intermediate embedding and de-embedding, LMNet enables efficient information transfer, end-to-end gradient optimization, and learned communication beyond hand-designed protocols. Experiments show performance with small additional training cost and effective adaptation under limited supervision.

cs.AI↗

arXiv2026

ContextFlow: Hierarchical Task-State Alignment for Long-Horizon Embodied Agents

Long-horizon embodied agents increasingly delegate navigation, search, approach, and manipulation to specialist executors. As these executors become stronger, the main bottleneck shifts from local skill execution to maintaining a coherent task frontier across planning, monitoring, memory, and execution. We study task-state misalignment, a task-level consistency failure in which the planner's active stage, runtime evidence, remembered context, and delegated executor no longer justify the same next-step decision. This failure can lead to unsupported handoffs, stage lock, executor-context mismatch, and unnecessary replanning. We propose ContextFlow, an inspectable alignment framework that represents stages as explicit contracts, converts runtime observations into evidence packets, and applies scoped updates including continue, refine, transfer, promote, and repair. ContextFlow keeps specialist executors responsible for local closed-loop control while making task-frontier alignment explicit and auditable. Experiments and demonstration traces on long-horizon embodied tasks illustrate how evidence-grounded scoped updates diagnose and mitigate recurring task-state failures.

cs.RO↗

arXiv2026

Formalize, Don't Optimize: The Heuristic Trap in LLM-Generated Combinatorial Solvers

Large Language Models (LLMs) struggle to solve complex combinatorial problems through direct reasoning, so recent neuro-symbolic systems increasingly use them to synthesize executable solvers. A central design question is how the LLM should represent the solver, and whether it should also attempt to optimize search. We introduce CP-SynC-XL, a benchmark of 100 combinatorial problems (4,577 instances), and evaluate three solver-construction paradigms: native algorithmic search (Python), constraint modeling through a Python solver API (Python + OR-Tools), and declarative constraint modeling (MiniZinc + OR-Tools). We find a consistent representational divergence: Python + OR-Tools attains the highest correctness across LLMs, while MiniZinc + OR-Tools has lower absolute coverage despite using the same OR-Tools back-end. Native Python is the most likely to return a schema-valid solution that fails verification, whereas solver-backed paths preserve higher conditional fidelity. On the heuristic axis, prompting for search optimization yields only small median speed-ups (1.03-1.12x) and a strongly bimodal effect: many instances slow down, and correctness drops sharply on a long tail of problems. A paired code-level audit traces these regressions to a recurring heuristic trap. Under an efficiency-oriented prompt, the LLM may replace complete search with local approximations (Python), inject unverified bounds (Python + OR-Tools), or add redundant declarative machinery that overwhelms or over-constrains the model (MiniZinc + OR-Tools). These findings support a conservative design principle for LLM-generated combinatorial solvers: use the LLM primarily to formalize variables, constraints, and objectives for verified solvers, and separately check any LLM-authored search optimization before use.

cs.AI↗

arXiv2026

Searching Meta Reasoning Skeleton to Guide LLM Reasoning

Meta reasoning behaviors work as a skeleton to guide large language model (LLM) reasoning, thus help to improve reasoning performance. However, prior researches implement meta reasoning skeleton with manually designed structure, limiting ability to adapt to query-specific requirement and capture intricate logical dependency among reasoning steps. To deal with the challenges, we represent meta reasoning skeleton with directed acyclic graph (DAG) to unify skeletons proposed in prior works and model intricate logical dependency. Then we propose AutoMR, a framework that searches for query-aware meta reasoning skeleton automatically inspired by automated machine learning (AutoML). Specifically, we construct search space based on DAG representation of skeleton and then formulate the search problem. We design a dynamic skeleton sampling algorithm by expanding meta reasoning skeleton along with reasoning context at inference time. This algorithm can derive any meta reasoning skeleton in search space efficiently and adapt skeleton to evolving base reasoning context, thus enable efficient query-aware skeleton search. We conduct experiments on extensive benchmark datasets. Experimental results show that AutoMR achieves better reasoning performance than previous works broadly.

cs.AI↗

arXiv2026

PSPA-Bench: A Personalized Benchmark for Smartphone GUI Agent

Smartphone GUI agents execute tasks by operating directly on app interfaces, offering a path to broad capability without deep system integration. However, real-world smartphone use is highly personalized: users adopt diverse workflows and preferences, challenging agents to deliver customized assistance rather than generic solutions. Existing GUI agent benchmarks cannot adequately capture this personalization dimension due to sparse user-specific data and the lack of fine-grained evaluation metrics. To address this gap, we present PSPA-Bench, the benchmark dedicated to evaluating personalization in smartphone GUI agents. PSPA-Bench comprises over 12,855 personalized instructions aligned with real-world user behaviors across 10 representative daily-use scenarios and 22 mobile apps, and introduces a structure-aware process evaluation method that measures agents' personalized capabilities at a fine-grained level. Through PSPA-Bench, we benchmark 11 state-of-the-art GUI agents. Results reveal that current methods perform poorly under personalized settings, with even the strongest agent achieving limited success. Our analysis further highlights three directions for advancing personalized GUI agents: (1) reasoning-oriented models consistently outperform general LLMs, (2) perception remains a simple yet critical capability, and (3) reflection and long-term memory mechanisms are key to improving adaptation. Together, these findings establish PSPA-Bench as a foundation for systematic study and future progress in personalized GUI agents.

cs.AI↗

arXiv2026

DGNet: Discrete Green Networks for Data-Efficient Learning of Spatiotemporal PDEs

Spatiotemporal partial differential equations (PDEs) underpin a wide range of scientific and engineering applications. Neural PDE solvers offer a promising alternative to classical numerical methods. However, existing approaches typically require large numbers of training trajectories, while high-fidelity PDE data are expensive to generate. Under limited data, their performance degrades substantially, highlighting their low data efficiency. A key reason is that PDE dynamics embody strong structural inductive biases that are not explicitly encoded in neural architectures, forcing models to learn fundamental physical structure from data. A particularly salient manifestation of this inefficiency is poor generalization to unseen source terms. In this work, we revisit Green's function theory-a cornerstone of PDE theory-as a principled source of structural inductive bias for PDE learning. Based on this insight, we propose DGNet, a discrete Green network for data-efficient learning of spatiotemporal PDEs. The key idea is to transform the Green's function into a graph-based discrete formulation, and embed the superposition principle into the hybrid physics-neural architecture, which reduces the burden of learning physical priors from data, thereby improving sample efficiency. Across diverse spatiotemporal PDE scenarios, DGNet consistently achieves state-of-the-art accuracy using only tens of training trajectories. Moreover, it exhibits robust zero-shot generalization to unseen source terms, serving as a stress test that highlights its data-efficient structural design.

cs.LG↗

arXiv2026

SELAUR: Self Evolving LLM Agent via Uncertainty-aware Rewards

Large language models (LLMs) are increasingly deployed as multi-step decision-making agents, where effective reward design is essential for guiding learning. Although recent work explores various forms of reward shaping and step-level credit assignment, a key signal remains largely overlooked: the intrinsic uncertainty of LLMs. Uncertainty reflects model confidence, reveals where exploration is needed, and offers valuable learning cues even in failed trajectories. We introduce SELAUR: Self Evolving LLM Agent via Uncertainty-aware Rewards, a reinforcement learning framework that incorporates uncertainty directly into the reward design. SELAUR integrates entropy-, least-confidence-, and margin-based metrics into a combined token-level uncertainty estimate, providing dense confidence-aligned supervision, and employs a failure-aware reward reshaping mechanism that injects these uncertainty signals into step- and trajectory-level rewards to improve exploration efficiency and learning stability. Experiments on two benchmarks, ALFWorld and WebShop, show that our method consistently improves success rates over strong baselines. Ablation studies further demonstrate how uncertainty signals enhance exploration and robustness.

cs.LG↗

arXiv2026

Self-Generative Adversarial Fine-Tuning for Large Language Models

Fine-tuning large language models (LLMs) for alignment typically relies on supervised fine-tuning or reinforcement learning from human feedback, both limited by the cost and scarcity of high-quality annotations. Recent self-play and synthetic data approaches reduce this dependence but often rely on heuristic assumptions or ungrounded self-evaluation, which can cause bias accumulation and performance drift. In this paper, we propose Self-Generative Adversarial LLM (SGALM), a unified fine-tuning framework that formulates alignment as a generative adversarial game within a single LLM. SGALM jointly evolves generation and discrimination capabilities without external reward models. Theoretical and empirical results demonstrate that SGALM achieves state-of-the-art performance, serves as an effective alignment algorithm and a robust synthetic data engine.

cs.LG↗

arXiv2025

Semantic Distance Measurement based on Multi-Kernel Gaussian Processes

Semantic distance measurement is a fundamental problem in computational linguistics, providing a quantitative characterization of similarity or relatedness between text segments, and underpinning tasks such as text retrieval and text classification. From a mathematical perspective, a semantic distance can be viewed as a metric defined on a space of texts or on a representation space derived from them. However, most classical semantic distance methods are essentially fixed, making them difficult to adapt to specific data distributions and task requirements. In this paper, a semantic distance measure based on multi-kernel Gaussian processes (MK-GP) was proposed. The latent semantic function associated with texts was modeled as a Gaussian process, with its covariance function given by a combined kernel combining Matérn and polynomial components. The kernel parameters were learned automatically from data under supervision, rather than being hand-crafted. This semantic distance was instantiated and evaluated in the context of fine-grained sentiment classification with large language models under an in-context learning (ICL) setup. The experimental results demonstrated the effectiveness of the proposed measure.

cs.CL↗