arXiv subjects

Deyu Zou

Publications and source records attributed to Deyu Zou.

8 recordsLinked to original sources

arXiv2026

APeB: Benchmarking Personalization Ability of Large Language Model Agents

LLM-powered agents struggle with personalization when users issue raw, underspecified queries. In this setting, agents must infer latent intent, extract preferences from noisy interaction histories, and select among competing alternatives. Existing benchmarks rarely test this capability, as they often rely on user-refined queries or simplified histories. We introduce personalized product search (PPS), a testbed for agentic personalization under raw queries and diverse histories. We construct Agent Personalized Benchmark (APeB) from action logs, pairing underspecified intents with rich histories and user-viewed candidate items. Evaluating state-of-the-art LLMs with multi-step agent workflows, we find that models handle explicit queries well but struggle with early-stage queries requiring intent and preference discovery. Rubric analysis attributes this gap mainly to ineffective history use. A simple history-aware query-refinement pipeline, VQRA, yields consistent gains, highlighting the need for dedicated history-utilization modules in personalized agents.

cs.AI↗

arXiv2026

On Information Self-Locking in Reinforcement Learning for Active Reasoning of LLM agents

Reinforcement learning (RL) has become a de facto paradigm for building LLM-based agents that act, interact, and reason over extended task horizons. However, in active reasoning where agents must elicit new observations through interaction with the environment to solve the task, we find that outcome-based RL can induce a systematic failure mode which we call information self-locking (SeL): agents fail both to elicit informative feedback and to internalize obtained evidence. To understand the issue, we trace agentic behaviors into two coupled capabilities: Action Selection (AS), which determines observation streams, and Belief Tracking (BT), which updates the agent's internal task understanding. Theoretical and empirical analyses reveal a bidirectional bottleneck that leads to SeL: weak BT obscures the credit of informative actions, while weak AS deprives BT of useful evidence. This coupling weakens the learning signal for both capabilities and leads to SeL. To mitigate this issue, we propose AREW, a simple yet effective Advantage Reweighting method that uses easy-to-obtain directional critiques to reallocate credit within trajectories. Extensive experiments across 9 agentic tasks of varying complexity show that AREW significantly mitigates SeL, yielding up to 60-point gains in final performance. Code is available at https://github.com/unimpor/T3.

cs.AI↗

arXiv2026

Closed-Loop Molecular Design with Calibrated Deference

We present Cognitive Loop via In-Situ Optimization (CLIO), an agent that couples a continuously-updated belief-state graph with a recursive plan-then-act loop. The result is a reasoning agent that can contribute something qualitatively different, which we term \emph{calibrated deference}: the capacity to recognize when its own tools or assumptions are failing, to adapt its strategy in response, and to generate mechanistic hypotheses that guide experimental revision. We tested CLIO in a closed-loop human-AI campaign to design an aqueous organic redox flow battery (AORFB) negolyte, with CLIO leading proposal and interpretation in close partnership with chemists who synthesized, characterized, and weighed in on design choices. Across 17 candidates over three rounds, CLIO converged on a top phosphonate candidate; characterization confirmed a 130~mV improvement in redox potential over the literature baseline. Characterization then revealed unexpectedly poor electrochemical reversibility -- a regression no property predictor had flagged. CLIO generated competing mechanistic hypotheses, prioritized discriminating diagnostics, traced the failure to phosphonate-potassium ion pairing, and prescribed a sulfonate replacement. The resulting compound showed substantially improved electrochemical reversibility and maintained a 90~mV improvement in redox potential, closing the design-make-test-redesign loop.

cs.CE↗

arXiv2026

Reducing Belief Deviation in Reinforcement Learning for Active Reasoning

Active reasoning requires large language model (LLM) agents to interact with external sources and strategically gather information to solve problems in multiple turns. Central to this process is belief tracking: maintaining an accurate representation of the underlying state and uncertainty in understanding and solving the problem. However, due to limited reasoning capabilities, LLM-based agents often suffer belief deviation: their internal beliefs drift from the true problem state, leading to loss of state awareness and uninformative or repetitive actions. Once this happens, errors compound in the trajectories used for reinforcement learning (RL), leading to misattributed credits and limited exploration. To address this issue, we propose to track belief deviation and develop $\mathbf{T^3}$, a simple yet principled method that detects excessive deviation and truncates training trajectories to suppress uninformative tail effects. Hence, $\mathbf{T^3}$ preserves credits for informative prefixes and systematically improves policy optimization. Across 5 challenging tasks, $\mathbf{T^3}$ consistently enhances training stability and yields performance gains of up to 30 points while cutting token cost by up to 34%. These results highlight belief control as a key principle for building robust LLM agents capable of active reasoning.

cs.AI↗

arXiv2025

RoFt-Mol: Benchmarking Robust Fine-Tuning with Molecular Graph Foundation Models

In the era of foundation models, fine-tuning pre-trained models for specific downstream tasks has become crucial. This drives the need for robust fine-tuning methods to address challenges such as model overfitting and sparse labeling. Molecular graph foundation models (MGFMs) face unique difficulties that complicate fine-tuning. These models are limited by smaller pre-training datasets and more severe data scarcity for downstream tasks, both of which require enhanced model generalization. Moreover, MGFMs must accommodate diverse objectives, including both regression and classification tasks. To better understand and improve fine-tuning techniques under these conditions, we classify eight fine-tuning methods into three mechanisms: weight-based, representation-based, and partial fine-tuning. We benchmark these methods on downstream regression and classification tasks across supervised and self-supervised pre-trained models in diverse labeling settings. This extensive evaluation provides valuable insights and informs the design of a refined robust fine-tuning method, ROFT-MOL. This approach combines the strengths of simple post-hoc weight interpolation with more complex weight ensemble fine-tuning methods, delivering improved performance across both task types while maintaining the ease of use inherent in post-hoc weight interpolation.

cs.LG↗

arXiv2025

Weak-to-Strong GraphRAG: Aligning Weak Retrievers with Large Language Models for Graph-based Retrieval Augmented Generation

Graph-based retrieval-augmented generation (RAG) enables large language models (LLMs) to ground responses with structured external knowledge from up-to-date knowledge graphs (KGs) and reduce hallucinations. However, LLMs often rely on a weak retriever in graph-based RAG: I) Due to the lack of ground truth, the retriever is often trained on weak supervision, which often introduces spurious signals to the LLMs. II) Due to the abstraction of graph data, the retrieved knowledge is often presented in unorganized forms. To mitigate the issue, we present Refined Graph-based RAG (ReG) to align weak retrievers to LLMs for graph-based RAG. Specifically, ReG incorporates LLM feedback to get rid of spurious signals and improve the quality of the supervision. Meanwhile, ReG introduces a structure-aware reorganization module to refactor the retrieval results into logically coherent evidence chains. Experiments on prominent benchmarks demonstrate that ReG significantly and consistently brings improvements across different LLM backbones by up to 10%. The improved supervision quality enables ReG to match the state-of-the-art performance with 5% training data and to transfer to out-of-distribution KGs. Notably, when adopted to reasoning-based LLMs, ReG reduces the reasoning token cost by up to 30% and improves the performance by up to 4%.

cs.CL↗

arXiv2024

GeSS: Benchmarking Geometric Deep Learning under Scientific Applications with Distribution Shifts

Geometric deep learning (GDL) has gained significant attention in scientific fields, for its proficiency in modeling data with intricate geometric structures. However, very few works have delved into its capability of tackling the distribution shift problem, a prevalent challenge in many applications. To bridge this gap, we propose GeSS, a comprehensive benchmark designed for evaluating the performance of GDL models in scientific scenarios with distribution shifts. Our evaluation datasets cover diverse scientific domains from particle physics, materials science to biochemistry, and encapsulate a broad spectrum of distribution shifts including conditional, covariate, and concept shifts. Furthermore, we study three levels of information access from the out-of-distribution (OOD) test data, including no OOD information, only unlabeled OOD data, and OOD data with a few labels. Overall, our benchmark results in 30 different experiment settings, and evaluates 3 GDL backbones and 11 learning algorithms in each setting. A thorough analysis of the evaluation results is provided, poised to illuminate insights for GDL researchers and domain practitioners who are to use GDL in their applications.

cs.LG↗

arXiv2024

Pairwise Alignment Improves Graph Domain Adaptation

Graph-based methods, pivotal for label inference over interconnected objects in many real-world applications, often encounter generalization challenges, if the graph used for model training differs significantly from the graph used for testing. This work delves into Graph Domain Adaptation (GDA) to address the unique complexities of distribution shifts over graph data, where interconnected data points experience shifts in features, labels, and in particular, connecting patterns. We propose a novel, theoretically principled method, Pairwise Alignment (Pair-Align) to counter graph structure shift by mitigating conditional structure shift (CSS) and label shift (LS). Pair-Align uses edge weights to recalibrate the influence among neighboring nodes to handle CSS and adjusts the classification loss with label weights to handle LS. Our method demonstrates superior performance in real-world applications, including node classification with region shift in social networks, and the pileup mitigation task in particle colliding experiments. For the first application, we also curate the largest dataset by far for GDA studies. Our method shows strong performance in synthetic and other existing benchmark datasets.

cs.LG↗