arXiv subjects

Kaize Ding

Publications and source records attributed to Kaize Ding.

At least 37 records · Page 2Linked to original sources

arXiv2026

Task Vectors, Learned Not Extracted: Performance Gains and Mechanistic Insight

Large Language Models (LLMs) can perform new tasks from in-context demonstrations, a phenomenon known as in-context learning (ICL). Recent work suggests that these demonstrations are compressed into task vectors (TVs), compact task representations that LLMs exploit for predictions. However, prior studies typically extract TVs from model outputs or hidden states using cumbersome and opaque methods, and they rarely elucidate the mechanisms by which TVs influence computation. In this work, we address both limitations. First, we propose directly training Learned Task Vectors (LTVs), which surpass extracted TVs in accuracy and exhibit superior flexibility-acting effectively at arbitrary layers, positions, and even with ICL prompts. Second, through systematic analysis, we investigate the mechanistic role of TVs, showing that at the low level they steer predictions primarily through attention-head OV circuits, with a small subset of "key heads" most decisive. At a higher level, we find that despite Transformer nonlinearities, TV propagation is largely linear: early TVs are rotated toward task-relevant subspaces to improve logits of relevant labels, while later TVs are predominantly scaled in magnitude. Taken together, LTVs not only provide a practical approach for obtaining effective TVs but also offer a principled lens into the mechanistic foundations of ICL.

cs.CL↗

arXiv2026

HopRank: Self-Supervised LLM Preference-Tuning on Graphs for Few-Shot Node Classification

Node classification on text-attributed graphs (TAGs) is a fundamental task with broad applications in citation analysis, social networks, and recommendation systems. Current GNN-based approaches suffer from shallow text encoding and heavy dependence on labeled data, limiting their effectiveness in label-scarce settings. While large language models (LLMs) naturally address the text understanding gap with deep semantic reasoning, existing LLM-for-graph methods either still require abundant labels during training or fail to exploit the rich structural signals freely available in graph topology. Our key observation is that, in many real-world TAGs, edges predominantly connect similar nodes under the homophily principle, meaning graph topology inherently encodes class structure without any labels. Building on this insight, we reformulate node classification as a link prediction task and present HopRank, a fully self-supervised LLM-tuning framework for TAGs. HopRank constructs preference data via hierarchical hop-based sampling and employs adaptive preference learning to prioritize informative training signals without any class labels. At inference, nodes are classified by predicting their connection preferences to labeled anchors, with an adaptive early-exit voting scheme to improve efficiency. Experiments on three TAG benchmarks show that HopRank matches fully-supervised GNNs and substantially outperforms prior graph-LLM methods, despite using zero labeled training data.

cs.CL↗

arXiv2026

CoAct: Co-Active LLM Preference Learning with Human-AI Synergy

Learning from preference-based feedback has become an effective approach for aligning LLMs across diverse tasks. However, high-quality human-annotated preference data remains expensive and scarce. Existing methods address this challenge through either self-rewarding, which scales by using purely AI-generated labels but risks unreliability, or active learning, which ensures quality through oracle annotation but cannot fully leverage unlabeled data. In this paper, we present CoAct, a novel framework that synergistically combines self-rewarding and active learning through strategic human-AI collaboration. CoAct leverages self-consistency to identify both reliable self-labeled data and samples that require oracle verification. Additionally, oracle feedback guides the model to generate new instructions within its solvable capability. Evaluated on three reasoning benchmarks across two model families, CoAct achieves average improvements of +13.25% on GSM8K, +8.19% on MATH, and +13.16% on WebInstruct, consistently outperforming all baselines.

cs.CL↗

arXiv2026

Addressing Overthinking in Large Vision-Language Models via Gated Perception-Reasoning Optimization

Large Vision-Language Models (LVLMs) have exhibited strong reasoning capabilities through chain-of-thought mechanisms that generate step-by-step rationales. However, such slow-thinking approaches often lead to overthinking, where models produce excessively verbose responses even for simple queries, resulting in test-time inefficiency and even degraded accuracy. Prior work has attempted to mitigate this issue via adaptive reasoning strategies, but these methods largely overlook a fundamental bottleneck: visual perception failures. We argue that stable reasoning critically depends on low-level visual grounding, and that reasoning errors often originate from imperfect perception rather than insufficient deliberation. To address this limitation, we propose Gated Perception-Reasoning Optimization (GPRO), a meta-reasoning controller that dynamically routes computation among three decision paths at each generation step: a lightweight fast path, a slow perception path for re-examining visual inputs, and a slow reasoning path for internal self-reflection. To learn this distinction, we derive large-scale failure attribution supervision from approximately 790k samples, using teacher models to distinguish perceptual hallucinations from reasoning errors. We then train the controller with multi-objective reinforcement learning to optimize the trade-off between task accuracy and computational cost under uncertainty. Experiments on five benchmarks demonstrate that GPRO substantially improves both accuracy and efficiency, outperforming recent slow-thinking methods while generating significantly shorter responses.

cs.CV↗

arXiv2026

MolMem: Memory-Augmented Agentic Reinforcement Learning for Sample-Efficient Molecular Optimization

In drug discovery, molecular optimization aims to iteratively refine a lead compound to improve molecular properties while preserving structural similarity to the original molecule. However, each oracle evaluation is expensive, making sample efficiency a key challenge for existing methods under a limited oracle budget. Trial-and-error approaches require many oracle calls, while methods that leverage external knowledge tend to reuse familiar templates and struggle on challenging objectives. A key missing piece is long-term memory that can ground decisions and provide reusable insights for future optimizations. To address this, we present MolMem (\textbf{Mol}ecular optimization with \textbf{Mem}ory), a multi-turn agentic reinforcement learning (RL) framework with a dual-memory system. Specifically, MolMem uses Static Exemplar Memory to retrieve relevant exemplars for cold-start grounding, and Evolving Skill Memory to distill successful trajectories into reusable strategies. Built on this memory-augmented formulation, we train the policy with dense step-wise rewards, turning costly rollouts into long-term knowledge that improves future optimization. Extensive experiments show that MolMem achieves 90\% success on single-property tasks (1.5$\times$ over the best baseline) and 52\% on multi-property tasks using only 500 oracle calls. Our code is available at https://github.com/REAL-Lab-NU/MolMem.

cs.LG↗

arXiv2026

No Attacker Needed: Unintentional Cross-User Contamination in Shared-State LLM Agents

LLM-based agents increasingly operate across repeated sessions, maintaining task states to ensure continuity. In many deployments, a single agent serves multiple users within a team or organization, reusing a shared knowledge layer across user identities. This shared persistence expands the failure surface: information that is locally valid for one user can silently degrade another user's outcome when the agent reapplies it without regard for scope. We refer to this failure mode as unintentional cross-user contamination (UCC). Unlike adversarial memory poisoning, UCC requires no attacker; it arises from benign interactions whose scope-bound artifacts persist and are later misapplied. We formalize UCC through a controlled evaluation protocol, introduce a taxonomy of three contamination types, and evaluate the problem in two shared-state mechanisms. Under raw shared state, benign interactions alone produce contamination rates of 57--71%. A write-time sanitization is effective when shared state is conversational, but leaves substantial residual risk when shared state includes executable artifacts, with contamination often manifesting as silent wrong answers. These results indicate that shared-state agents need artifact-level defenses beyond text-level sanitization to prevent silent cross-user failures.

cs.CL↗

arXiv2026

GNN-as-Judge: Unleashing the Power of LLMs for Graph Learning with GNN Feedback

Large Language Models (LLMs) have shown strong performance on text-attributed graphs (TAGs) due to their superior semantic understanding ability on textual node features. However, their effectiveness as predictors in the low-resource setting, where labeled nodes are severely limited and scarce, remains constrained since fine-tuning LLMs usually requires sufficient labeled data, especially when the TAG shows complex structural patterns. In essence, this paper targets two key challenges: (i) the difficulty of generating and selecting reliable pseudo labels on TAGs for LLMs, and (ii) the need to mitigate potential label noise when fine-tuning LLMs with pseudo labels. To counter the challenges, we propose a new framework, GNN-as-Judge, which can unleash the power of LLMs for few-shot semi-supervised learning on TAGs by incorporating the structural inductive bias of Graph Neural Networks (GNNs). Specifically, GNN-as-Judge introduces a collaborative pseudo-labeling strategy that first identifies the most influenced unlabeled nodes from labeled nodes, then exploits both the agreement and disagreement patterns between LLMs and GNNs to generate reliable labels. Furthermore, we develop a weakly-supervised LLM fine-tuning algorithm that can distill the knowledge from informative pseudo labels while mitigating the potential label noise. Experiments on multiple TAG datasets demonstrate that GNN-as-Judge significantly outperforms existing methods, particularly in low-resource regimes where labeled data are scarce.

cs.LG↗

arXiv2026

GlassMol: Interpretable Molecular Property Prediction with Concept Bottleneck Models

Machine learning accelerates molecular property prediction, yet state-of-the-art Large Language Models and Graph Neural Networks operate as black boxes. In drug discovery, where safety is critical, this opacity risks masking false correlations and excluding human expertise. Existing interpretability methods suffer from the effectiveness-trustworthiness trade-off: explanations may fail to reflect a model's true reasoning, degrade performance, or lack domain grounding. Concept Bottleneck Models (CBMs) offer a solution by projecting inputs to human-interpretable concepts before readout, ensuring that explanations are inherently faithful to the decision process. However, adapting CBMs to chemistry faces three challenges: the Relevance Gap (selecting task-relevant concepts from a large descriptor space), the Annotation Gap (obtaining concept supervision for molecular data), and the Capacity Gap (degrading performance due to bottleneck constraints). We introduce GlassMol, a model-agnostic CBM that addresses these gaps through automated concept curation and LLM-guided concept selection. Experiments across thirteen benchmarks demonstrate that \method generally matches or exceeds black-box baselines, suggesting that interpretability does not sacrifice performance and challenging the commonly assumed trade-off. Code is available at https://github.com/walleio/GlassMol.

cs.LG↗

arXiv2026

Revisiting Multivariate Time Series Forecasting with Missing Values

Missing values are common in real-world time series, and multivariate time series forecasting with missing values (MTSF-M) has become a crucial area of research for ensuring reliable predictions. To address the challenge of missing data, current approaches have developed an imputation-then-prediction framework that uses imputation modules to fill in missing values, followed by forecasting on the imputed data. However, this framework overlooks a critical issue: there is no ground truth for the missing values, making the imputation process susceptible to errors that can degrade prediction accuracy. In this paper, we conduct a systematic empirical study and reveal that imputation without direct supervision can corrupt the underlying data distribution and actively degrade prediction accuracy. To address this, we propose a paradigm shift that moves away from imputation and directly predicts from the partially observed time series. We introduce Consistency-Regularized Information Bottleneck (CRIB), a novel framework built on the Information Bottleneck principle. CRIB combines a unified-variate attention mechanism with a consistency regularization scheme to learn robust representations that filter out noise introduced by missing values while preserving essential predictive signals. Comprehensive experiments on four real-world datasets demonstrate the effectiveness of CRIB, which predicts accurately even under high missing rates. Our code is available in https://github.com/Muyiiiii/CRIB.

cs.LG↗

arXiv2026

Towards Acyclic Preference Evaluation of Language Models via Multiple Evaluators

Despite the remarkable success of Large Language Models (LLMs), evaluating their outputs' quality regarding preference remains a critical challenge. While existing works usually leverage a strong LLM as the judge for comparing LLMs' response pairwisely, such a single-evaluator approach is vulnerable to cyclic preference, i.e., output A is better than B, B than C, but C is better than A, causing contradictory evaluation results. To address this, we introduce PGED (Preference Graph Ensemble and Denoising), a novel approach that leverages multiple model-based evaluators to construct preference graphs, and then ensembles and denoises these graphs for acyclic, non-contradictory evaluation results. We provide theoretical guarantees for our framework, demonstrating its efficacy in recovering the ground truth preference structure. Extensive experiments on ten benchmarks demonstrate PGED's superiority in three applications: 1) model ranking for evaluation, 2) response selection for test-time scaling, and 3) data selection for model fine-tuning. Notably, PGED combines small LLM evaluators (e.g., Llama3-8B, Mistral-7B, Qwen2-7B) to outperform strong ones (e.g., Qwen2-72B), showcasing its effectiveness in enhancing evaluation reliability and improving model performance.

cs.CL↗

arXiv2025

Explainable and Fine-Grained Safeguarding of LLM Multi-Agent Systems via Bi-Level Graph Anomaly Detection

Large language model (LLM)-based multi-agent systems (MAS) have shown strong capabilities in solving complex tasks. As MAS become increasingly autonomous in various safety-critical tasks, detecting malicious agents has become a critical security concern. Although existing graph anomaly detection (GAD)-based defenses can identify anomalous agents, they mainly rely on coarse sentence-level information and overlook fine-grained lexical cues, leading to suboptimal performance. Moreover, the lack of interpretability in these methods limits their reliability and real-world applicability. To address these limitations, we propose XG-Guard, an explainable and fine-grained safeguarding framework for detecting malicious agents in MAS. To incorporate both coarse and fine-grained textual information for anomalous agent identification, we utilize a bi-level agent encoder to jointly model the sentence- and token-level representations of each agent. A theme-based anomaly detector further captures the evolving discussion focus in MAS dialogues, while a bi-level score fusion mechanism quantifies token-level contributions for explanation. Extensive experiments across diverse MAS topologies and attack scenarios demonstrate robust detection performance and strong interpretability of XG-Guard.

cs.CR↗

arXiv2025

Synthetic Clinical Notes for Rare ICD Codes: A Data-Centric Framework for Long-Tail Medical Coding

Automatic ICD coding from clinical text is a critical task in medical NLP but remains hindered by the extreme long-tail distribution of diagnostic codes. Thousands of rare and zero-shot ICD codes are severely underrepresented in datasets like MIMIC-III, leading to low macro-F1 scores. In this work, we propose a data-centric framework that generates high-quality synthetic discharge summaries to mitigate this imbalance. Our method constructs realistic multi-label code sets anchored on rare codes by leveraging real-world co-occurrence patterns, ICD descriptions, synonyms, taxonomy, and similar clinical notes. Using these structured prompts, we generate 90,000 synthetic notes covering 7,902 ICD codes, significantly expanding the training distribution. We fine-tune two state-of-the-art transformer-based models, PLM-ICD and GKI-ICD, on both the original and extended datasets. Experiments show that our approach modestly improves macro-F1 while maintaining strong micro-F1, outperforming prior SOTA. While the gain may seem marginal relative to the computational cost, our results demonstrate that carefully crafted synthetic data can enhance equity in long-tail ICD code prediction.

cs.CL↗

arXiv2025

Topology-Aware Conformal Prediction for Stream Networks

Stream networks, a unique class of spatiotemporal graphs, exhibit complex directional flow constraints and evolving dependencies, making uncertainty quantification a critical yet challenging task. Traditional conformal prediction methods struggle in this setting due to the need for joint predictions across multiple interdependent locations and the intricate spatio-temporal dependencies inherent in stream networks. Existing approaches either neglect dependencies, leading to overly conservative predictions, or rely solely on data-driven estimations, failing to capture the rich topological structure of the network. To address these challenges, we propose Spatio-Temporal Adaptive Conformal Inference (\texttt{STACI}), a novel framework that integrates network topology and temporal dynamics into the conformal prediction framework. \texttt{STACI} introduces a topology-aware nonconformity score that respects directional flow constraints and dynamically adjusts prediction sets to account for temporal distributional shifts. We provide theoretical guarantees on the validity of our approach and demonstrate its superior performance on both synthetic and real-world datasets. Our results show that \texttt{STACI} effectively balances prediction efficiency and coverage, outperforming existing conformal prediction methods for stream networks.

stat.ML↗

arXiv2025

Pareto-Optimal Energy Alignment for Designing Nature-Like Antibodies

We present a three-stage framework for training deep learning models specializing in antibody sequence-structure co-design. We first pre-train a language model using millions of antibody sequence data. Then, we employ the learned representations to guide the training of a diffusion model for joint optimization over both sequence and structure of antibodies. During the final alignment stage, we optimize the model to favor antibodies with low repulsion and high attraction to the antigen binding site, enhancing the rationality and functionality of the designs. To mitigate conflicting energy preferences, we extend AbDPO (Antibody Direct Preference Optimization) to guide the model toward Pareto optimality under multiple energy-based alignment objectives. Furthermore, we adopt an iterative learning paradigm with temperature scaling, enabling the model to benefit from diverse online datasets without requiring additional data. In practice, our proposed methods achieve high stability and efficiency in producing a better Pareto front of antibody designs compared to top samples generated by baselines and previous alignment techniques. Through extensive experiments, we showcase the superior performance of our methods in generating nature-like antibodies with high binding affinity.

cs.LG↗

arXiv2025

AD-LLM: Benchmarking Large Language Models for Anomaly Detection

Anomaly detection (AD) is an important machine learning task with many real-world uses, including fraud detection, medical diagnosis, and industrial monitoring. Within natural language processing (NLP), AD helps detect issues like spam, misinformation, and unusual user activity. Although large language models (LLMs) have had a strong impact on tasks such as text generation and summarization, their potential in AD has not been studied enough. This paper introduces AD-LLM, the first benchmark that evaluates how LLMs can help with NLP anomaly detection. We examine three key tasks: (i) zero-shot detection, using LLMs' pre-trained knowledge to perform AD without tasks-specific training; (ii) data augmentation, generating synthetic data and category descriptions to improve AD models; and (iii) model selection, using LLMs to suggest unsupervised AD models. Through experiments with different datasets, we find that LLMs can work well in zero-shot AD, that carefully designed augmentation methods are useful, and that explaining model selection for specific datasets remains challenging. Based on these results, we outline six future research directions on LLMs for AD.

cs.CL↗

arXiv2025

Glocal Information Bottleneck for Time Series Imputation

Time Series Imputation (TSI), which aims to recover missing values in temporal data, remains a fundamental challenge due to the complex and often high-rate missingness in real-world scenarios. Existing models typically optimize the point-wise reconstruction loss, focusing on recovering numerical values (local information). However, we observe that under high missing rates, these models still perform well in the training phase yet produce poor imputations and distorted latent representation distributions (global information) in the inference phase. This reveals a critical optimization dilemma: current objectives lack global guidance, leading models to overfit local noise and fail to capture global information of the data. To address this issue, we propose a new training paradigm, Glocal Information Bottleneck (Glocal-IB). Glocal-IB is model-agnostic and extends the standard IB framework by introducing a Global Alignment loss, derived from a tractable mutual information approximation. This loss aligns the latent representations of masked inputs with those of their originally observed counterparts. It helps the model retain global structure and local details while suppressing noise caused by missing values, giving rise to better generalization under high missingness. Extensive experiments on nine datasets confirm that Glocal-IB leads to consistently improved performance and aligned latent representations under missingness. Our code implementation is available in https://github.com/Muyiiiii/NeurIPS-25-Glocal-IB.

cs.LG↗

arXiv2025

Population-Aligned Persona Generation for LLM-based Social Simulation

Recent advances in large language models (LLMs) have enabled human-like social simulations at unprecedented scale and fidelity, offering new opportunities for computational social science. A key challenge, however, is the construction of persona sets that authentically represent the diversity and distribution of real-world populations. Most existing LLM-based social simulation studies focus primarily on designing agentic frameworks and simulation environments, often overlooking the complexities of persona generation and the potential biases introduced by unrepresentative persona sets. In this paper, we propose a systematic framework for synthesizing high-quality, population-aligned persona sets for LLM-driven social simulation. Our approach begins by leveraging LLMs to generate narrative personas from long-term social media data, followed by rigorous quality assessment to filter out low-fidelity profiles. We then apply importance sampling to achieve global alignment with reference psychometric distributions, such as the Big Five personality traits. To address the needs of specific simulation contexts, we further introduce a task-specific module that adapts the globally aligned persona set to targeted subpopulations. Extensive experiments demonstrate that our method significantly reduces population-level bias and enables accurate, flexible social simulation for a wide range of research and policy applications.

cs.CL↗

arXiv2025

Beyond Sharp Minima: Robust LLM Unlearning via Feedback-Guided Multi-Point Optimization

Current LLM unlearning methods face a critical security vulnerability that undermines their fundamental purpose: while they appear to successfully remove sensitive or harmful knowledge, this ``forgotten" information remains precariously recoverable through relearning attacks. We identify that the root cause is that conventional methods optimizing the forgetting loss at individual data points will drive model parameters toward sharp minima in the loss landscape. In these unstable regions, even minimal parameter perturbations can drastically alter the model's behaviors. Consequently, relearning attacks exploit this vulnerability by using just a few fine-tuning samples to navigate the steep gradients surrounding these unstable regions, thereby rapidly recovering knowledge that was supposedly erased. This exposes a critical robustness gap between apparent unlearning and actual knowledge removal. To address this issue, we propose StableUN, a bi-level feedback-guided optimization framework that explicitly seeks more stable parameter regions via neighborhood-aware optimization. It integrates forgetting feedback, which uses adversarial perturbations to probe parameter neighborhoods, with remembering feedback to preserve model utility, aligning the two objectives through gradient projection. Experiments on WMDP and MUSE benchmarks demonstrate that our method is significantly more robust against both relearning and jailbreaking attacks while maintaining competitive utility performance.

cs.LG↗