arXiv subjects

Peng Cui

Publications and source records attributed to Peng Cui.

At least 37 records · Page 2Linked to original sources

arXiv2026

Learning-Zone Energy: Online Data Selection for Efficient RL Post-Training

Reinforcement Learning (RL) post-training has emerged as the dominant paradigm for eliciting mathematical reasoning in Large Language Models (LLMs), yet prevailing techniques such as GRPO and DAPO distribute rollout and gradient budgets nearly uniformly across prompts, squandering compute on samples that are already mastered or remain far beyond the model's current capability. To address this fundamental inefficiency, we propose Learning-Zone Energy (LZE), a theoretically grounded, fully online data selection framework that concentrates computation on the model's active learning frontier. At its core, we define a closed-form Learning-Zone Energy Score that fuses three complementary signals, an initial-difficulty anchor, a normalized outcome-uncertainty term, and a pass-rate momentum, into a single scalar that is provably aligned with the expected magnitude of group-relative policy gradient updates. A forward pruner with replay further reduces wall-clock time cost by skipping rollout generation for persistently solved prompts while periodically checking for forgetting. Evaluated on Qwen-family models (1.5B-8B) across GSM8K, MATH and DAPO-MATH, our method retains only 40% of the training data per step yet matches or surpasses full-data baselines, with especially pronounced out-of-distribution gains on AIME25 (+45.9%) and AMC23 (+18.2%), alongside an estimated 36% reduction in training FLOPs. Our code is available at https://github.com/Stellaris167/LZE.

cs.LG↗

arXiv2026

Ranking-Aware Calibration for Reliable Multimodal Reinforcement Learning

Reinforcement learning post-training has substantially improved the reasoning accuracy of vision-language models, yet the resulting policies remain poorly calibrated. Terminal correctness rewards provide no gradient that penalizes confident errors more than uncertain ones and no signal that ties confidence to the quality of visual evidence, a gap that becomes especially severe under corrupted or ambiguous inputs where models continue to report high confidence on incorrect answers. We introduce Ranking-Aware Calibration (RAC), a training-time framework that supervises confidence using two comparison signals that group-based RL already produces at no additional labeling cost. The ranking-aware group loss enforces that a better rollout receives higher confidence than a worse one within the same prompt. The clean--corrupted pairwise loss enforces that confidence attenuates as visual evidence degrades. Because the ranking signal forces the policy to distinguish between correct and incorrect reasoning paths, it also reinforces task accuracy beyond what correctness rewards alone produce. Both losses require no external confidence annotations and integrate naturally with group-based RL post-training. We instantiate RAC on Qwen2.5-VL and InternVL-3.5 backbones and evaluate on six multimodal reasoning benchmarks under clean and corrupted inputs. Empirical results show that the ranking-aware loss substantially improves task accuracy by teaching the policy to discriminate between better and worse reasoning, while the pairwise corruption loss reduces calibration error under degraded inputs. Their combination achieves the best calibration across all tested backbones while improving accuracy in the majority of settings.

cs.LG↗

arXiv2026

A Knowledge-Informed Pretrained Model for Causal Discovery

Causal discovery has been widely studied, yet many existing methods rely on strong assumptions or fall into two extremes: either depending on costly interventional signals or partial ground truth as strong priors, or adopting purely data driven paradigms with limited guidance, which hinders practical deployment. Motivated by real-world scenarios where only coarse domain knowledge is available, we propose a knowledge-informed pretrained model for causal discovery that integrates weak prior knowledge as a principled middle ground. Our model adopts a dual source encoder-decoder architecture to process observational data in a knowledge-informed way. We design a diverse pretraining dataset and a curriculum learning strategy that smoothly adapts the model to varying prior strengths across mechanisms, graph densities, and variable scales. Extensive experiments on in-distribution, out-of distribution, and real-world datasets demonstrate consistent improvements over existing baselines, with strong robustness and practical applicability.

cs.LG↗

arXiv2026

Guideline-Grounded Evidence Accumulation for High-Stakes Agent Verification

As LLM-powered agents have been used for high-stakes decision-making, such as clinical diagnosis, it becomes critical to develop reliable verification of their decisions to facilitate trustworthy deployment. Yet, existing verifiers usually underperform owing to a lack of domain knowledge and limited calibration. To address this, we establish GLEAN, an agent verification framework with Guideline-grounded Evidence Accumulation that compiles expert-curated protocols into trajectory-informed, well-calibrated correctness signals. GLEAN evaluates the step-wise alignment with domain guidelines and aggregates multi-guideline ratings into surrogate features, which are accumulated along the trajectory and calibrated into correctness probabilities using Bayesian logistic regression. Moreover, the estimated uncertainty triggers active verification, which selectively collects additional evidence for uncertain cases via expanding guideline coverage and performing differential checks. We empirically validate GLEAN with agentic clinical diagnosis across three diseases from the MIMIC-IV dataset, surpassing the best baseline by 12% in AUROC and 50% in Brier score reduction, which confirms the effectiveness in both discrimination and calibration. In addition, the expert study with clinicians recognizes GLEAN's utility in practice.

cs.AI↗

arXiv2026

TFMLinker: Universal Link Predictor by Graph In-Context Learning with Tabular Foundation Models

Link prediction is a fundamental task in graph machine learning with widespread applications such as recommendation systems, drug discovery, knowledge graphs, etc. In the foundation model era, how to develop universal link prediction methods across datasets and domains becomes a key problem, with some initial attempts adopting Graph Foundation Models utilizing Graph Neural Networks and Large Language Models. However, the existing methods face notable limitations, including limited pre-training scale or heavy reliance on textual information. Motivated by the success of tabular foundation models (TFMs) in achieving universal prediction across diverse tabular datasets, we explore an alternative approach by TFMs, which are pre-trained on diverse synthetic datasets sampled from structural causal models and support strong in-context learning independent of textual attributes. Nevertheless, adapting TFMs for link prediction faces severe technical challenges such as how to obtain the necessary context and capture link-centric topological information. To solve these challenges, we propose TFMLinker (Tabular Foundation Model for Link Predictor), aiming to leverage the in-context learning capabilities of TFMs to perform link prediction across diverse graphs without requiring dataset-specific fine-tuning. Specifically, we first develop a prototype-augmented local-global context module to construct context that captures both graph-specific and cross-graph transferable patterns. Next, we design a universal topology-aware link encoder to capture link-centric topological information and generate link representations as inputs for the TFM. Finally, we employ the TFM to predict link existence through in-context learning. Experiments on 6 graph benchmarks across diverse domains demonstrate the superiority of our method over state-of-the-art baselines without requiring dataset-specific finetuning.

cs.LG↗

arXiv2025

Error Slice Discovery via Manifold Compactness

Despite the great performance of deep learning models in many areas, they still make mistakes and underperform on certain subsets of data, i.e. error slices. Given a trained model, it is important to identify its semantically coherent error slices that are easy to interpret, which is referred to as the error slice discovery problem. However, there is no proper metric of slice coherence without relying on extra information like predefined slice labels. Current evaluation of slice coherence requires access to predefined slices formulated by metadata like attributes or subclasses. Its validity heavily relies on the quality and abundance of metadata, where some possible patterns could be ignored. Besides, current algorithms cannot directly incorporate the constraint of coherence into their optimization objective due to absence of an explicit coherence metric, which could potentially hinder their effectiveness. In this paper, we propose manifold compactness, a coherence metric without reliance on extra information by incorporating the data geometry property into its design, and experiments on typical datasets empirically validate the rationality of the metric. Then we develop Manifold Compactness based error Slice Discovery (MCSD), a novel algorithm that directly treats risk and coherence as the optimization objective, and is flexible to be applied to models of various tasks. Extensive experiments on the benchmark and case studies on other typical datasets demonstrate the superiority of MCSD.

cs.LG↗

arXiv2025

Generating Risky Samples with Conformity Constraints via Diffusion Models

Although neural networks achieve promising performance in many tasks, they may still fail when encountering some examples and bring about risks to applications. To discover risky samples, previous literature attempts to search for patterns of risky samples within existing datasets or inject perturbation into them. Yet in this way the diversity of risky samples is limited by the coverage of existing datasets. To overcome this limitation, recent works adopt diffusion models to produce new risky samples beyond the coverage of existing datasets. However, these methods struggle in the conformity between generated samples and expected categories, which could introduce label noise and severely limit their effectiveness in applications. To address this issue, we propose RiskyDiff that incorporates the embeddings of both texts and images as implicit constraints of category conformity. We also design a conformity score to further explicitly strengthen the category conformity, as well as introduce the mechanisms of embedding screening and risky gradient guidance to boost the risk of generated samples. Extensive experiments reveal that RiskyDiff greatly outperforms existing methods in terms of the degree of risk, generation quality, and conformity with conditioned categories. We also empirically show the generalization ability of the models can be enhanced by augmenting training data with generated samples of high conformity.

cs.LG↗

arXiv2025

Deep sub-ensembles meets quantile regression: uncertainty-aware imputation for time series

Real-world time series data often exhibits substantial missing values, posing challenges for advanced analysis. A common approach to addressing this issue is imputation, where the primary challenge lies in determining the appropriate values to fill in. While previous deep learning methods have proven effective for time series imputation, they often produce overconfident imputations, which poses a potentially overlooked risk to the reliability of the intelligent system. Diffusion methods are proficient in estimating probability distributions but face challenges under a high missing rate and are, moreover, computationally expensive due to the nature of the generative model framework. In this paper, we propose Quantile Sub-Ensembles, a novel method that estimates uncertainty with ensembles of quantile-regression-based task networks and incorporate Quantile Sub-Ensembles into a non-generative time series imputation method. Our method not only produces accurate and reliable imputations, but also remains computationally efficient due to its non-generative framework. We conduct extensive experiments on five real-world datasets, and the results demonstrates superior performance in both deterministic and probabilistic imputation compared to baselines across most experimental settings. The code is available at https://github.com/yingliu-coder/QSE.

cs.LG↗

arXiv2025

LimiX: Unleashing Structured-Data Modeling Capability for Generalist Intelligence

We argue that progress toward general intelligence requires complementary foundation models grounded in language, the physical world, and structured data. This report presents LimiX-16M and LimiX-2M, two instantiations of our large structured-data models (LDMs). Both models treat structured data as a joint distribution over variables and missingness, thus capable of addressing a wide range of tabular tasks through query-based conditional prediction via a single model. They are pretrained using masked joint-distribution modeling with an episodic, context-conditional objective, supporting rapid, training-free adaptation at inference. We evaluate LimiX models across 11 large structured-data benchmarks with broad regimes of sample size, feature dimensionality, class number, categorical-to-numerical feature ratio, missingness, and sample-to-feature ratios. LimiX-16M consistently surpasses strong baselines, as shown in Figure 1 and Figure 2. The superiority holds across a wide range of tasks, such as classification, regression, missing value imputation, and data generation, often by substantial margins, while avoiding task-specific architectures or bespoke training per task. Notably, LimiX-2M delivers strong results under tight compute and memory budgets. We also present the first scaling law study for LDMs, revealing how data and model scaling jointly influence downstream performance and offering quantitative guidance for tabular foundation modeling. All LimiX models are publicly accessible under Apache 2.0.

cs.LG↗

arXiv2025

ODP-Bench: Benchmarking Out-of-Distribution Performance Prediction

Recently, there has been gradually more attention paid to Out-of-Distribution (OOD) performance prediction, whose goal is to predict the performance of trained models on unlabeled OOD test datasets, so that we could better leverage and deploy off-the-shelf trained models in risk-sensitive scenarios. Although progress has been made in this area, evaluation protocols in previous literature are inconsistent, and most works cover only a limited number of real-world OOD datasets and types of distribution shifts. To provide convenient and fair comparisons for various algorithms, we propose Out-of-Distribution Performance Prediction Benchmark (ODP-Bench), a comprehensive benchmark that includes most commonly used OOD datasets and existing practical performance prediction algorithms. We provide our trained models as a testbench for future researchers, thus guaranteeing the consistency of comparison and avoiding the burden of repeating the model training process. Furthermore, we also conduct in-depth experimental analyses to better understand their capability boundary.

cs.LG↗

arXiv2025

Revisiting Transformation Invariant Geometric Deep Learning: An Initial Representation Perspective

Deep neural networks have achieved great success in the last decade. When designing neural networks to handle the ubiquitous geometric data such as point clouds and graphs, it is critical that the model can maintain invariance towards various transformations such as translation, rotation, and scaling. Most existing graph neural network (GNN) approaches can only maintain permutation-invariance, failing to guarantee invariance with respect to other transformations. Besides GNNs, other works design sophisticated transformation-invariant layers, which are computationally expensive and difficult to be extended. In this paper, we revisit why general neural networks cannot maintain transformation invariance. Our findings show that transformation-invariant and distance-preserving initial point representations are sufficient to achieve transformation invariance rather than needing sophisticated neural layer designs. Motivated by these findings, we propose Transformation Invariant Neural Networks (TinvNN), a straightforward and general plug-in for geometric data. Specifically, we realize transformation invariant and distance-preserving initial point representations by modifying multi-dimensional scaling and feed the representations into existing neural networks. We prove that TinvNN can strictly guarantee transformation invariance, being general and flexible enough to be combined with the existing neural networks. Extensive experimental results on point cloud analysis and combinatorial optimization demonstrate the effectiveness and general applicability of our method. We also extend our method into equivariance cases. Based on the results, we advocate that TinvNN should be considered as an essential baseline for further studies of transformation-invariant geometric deep learning.

cs.CV↗

arXiv2025

Environment Inference for Learning Generalizable Dynamical System

Data-driven methods offer efficient and robust solutions for analyzing complex dynamical systems but rely on the assumption of I.I.D. data, driving the development of generalization techniques for handling environmental differences. These techniques, however, are limited by their dependence on environment labels, which are often unavailable during training due to data acquisition challenges, privacy concerns, and environmental variability, particularly in large public datasets and privacy-sensitive domains. In response, we propose DynaInfer, a novel method that infers environment specifications by analyzing prediction errors from fixed neural networks within each training round, enabling environment assignments directly from data. We prove our algorithm effectively solves the alternating optimization problem in unlabeled scenarios and validate it through extensive experiments across diverse dynamical systems. Results show that DynaInfer outperforms existing environment assignment techniques, converges rapidly to true labels, and even achieves superior performance when environment labels are available.

cs.LG↗

arXiv2025

PPA-Game: Characterizing and Learning Competitive Dynamics Among Online Content Creators

In this paper, we present the Proportional Payoff Allocation Game (PPA-Game), which characterizes situations where agents compete for divisible resources. In the PPA-game, agents select from available resources, and their payoffs are proportionately determined based on heterogeneous weights attributed to them. Such dynamics simulate content creators on online recommender systems like YouTube and TikTok, who compete for finite consumer attention, with content exposure reliant on inherent and distinct quality. We first conduct a game-theoretical analysis of the PPA-Game. While the PPA-Game does not always guarantee the existence of a pure Nash equilibrium (PNE), we identify prevalent scenarios ensuring its existence. Simulated experiments further prove that the cases where PNE does not exist rarely happen. Beyond analyzing static payoffs, we further discuss the agents' online learning about resource payoffs by integrating a multi-player multi-armed bandit framework. We propose an online algorithm facilitating each agent's maximization of cumulative payoffs over $T$ rounds. Theoretically, we establish that the regret of any agent is bounded by $O(\log^{1 + η} T)$ for any $η> 0$. Empirical results further validate the effectiveness of our online learning approach.

cs.GT↗

arXiv2025

Revisiting the epitaxial Si$_3$N$_4$ crystalline cap on AlGaN/GaN via evolutionary structure search

In our recent experimental work (Appl. Phys. Lett. 125, 122109 (2024)), we observed that crystalline Si$_3$N$_4$ cap layers a few nanometers thick can form in situ on GaN surfaces. Compared with amorphous SiO$_2$ and Al$_2$O$_3$ caps, these crystalline caps yield cleaner GaN/Si$_3$N$_4$ interfaces with fewer defects and improved device performance. These observations raise two questions: why does Si$_3$N$_4$ away from the interface become amorphous as the cap thickens, and what is the actual crystal structure of the interfacial Si$_3$N$_4$? Previous work proposed a defect-wurtzite (DW) model constructed heuristically from $β$-Si$_3$N$_4$ and the AlGaN lattice constants, but this model is significantly higher in energy than $β$-Si$_3$N$_4$ and disagrees with experiment in both interlayer spacings and electronic gap. Using a systematic structure-search approach under in-plane lattice constraints commensurate with AlGaN, we identify a lower-energy configuration, denoted Lam-Si$_3$N$_4$, with quasi-two-dimensional (laminar) stacking normal to the interface. Under AlGaN-matched metrics, Lam-Si$_3$N$_4$ is about 60 meV/atom more stable than DW-Si$_3$N$_4$ and reproduces the experimentally observed interlayer spacings more closely. The substantial lattice mismatch explains amorphization when the crystalline cap grows far from the interface. Upon full relaxation, both DW- and Lam-Si$_3$N$_4$ exhibit wide $\sim$4 eV band gaps. Under AlGaN constraints, the DW gap collapses to $\sim$1.88 eV whereas Lam-Si$_3$N$_4$ maintains a larger $\sim$2.70 eV gap (for reference, PBE gaps: GaN 1.73 eV, AlN 4.05 eV). The wider gap and improved structural match of Lam-Si$_3$N$_4$ rationalize the superior capping performance and provide guidance for optimizing AlGaN/GaN device encapsulation.

cond-mat.mtrl-sci↗

arXiv2025

Rule Learning for Knowledge Graph Reasoning under Agnostic Distribution Shift

Logical rule learning, a prominent category of knowledge graph (KG) reasoning methods, constitutes a critical research area aimed at learning explicit rules from observed facts to infer missing knowledge. However, like all KG reasoning methods, rule learning suffers from a critical weakness-its dependence on the I.I.D. assumption. This assumption can easily be violated due to selection bias during training or agnostic distribution shifts during testing (e.g., as in query shift scenarios), ultimately undermining model performance and reliability. To enable robust KG reasoning in wild environments, this study investigates logical rule learning in the presence of agnostic test-time distribution shifts. We formally define this challenge as out-of-distribution (OOD) KG reasoning-a previously underexplored problem, and propose the Stable Rule Learning (StableRule) framework as a solution. StableRule is an end-to-end framework that combines feature decorrelation with rule learning network, to enhance OOD generalization in KG reasoning. By leveraging feature decorrelation, StableRule mitigates the adverse effects of covariate shifts arising in OOD scenarios, improving the robustness of the rule learning network. Extensive experiments on seven benchmark KGs demonstrate the framework's superior effectiveness and stability across diverse heterogeneous environments, highlighting its practical significance for real-world applications.

cs.AI↗

arXiv2025

Data Heterogeneity Modeling for Trustworthy Machine Learning

Data heterogeneity plays a pivotal role in determining the performance of machine learning (ML) systems. Traditional algorithms, which are typically designed to optimize average performance, often overlook the intrinsic diversity within datasets. This oversight can lead to a myriad of issues, including unreliable decision-making, inadequate generalization across different domains, unfair outcomes, and false scientific inferences. Hence, a nuanced approach to modeling data heterogeneity is essential for the development of dependable, data-driven systems. In this survey paper, we present a thorough exploration of heterogeneity-aware machine learning, a paradigm that systematically integrates considerations of data heterogeneity throughout the entire ML pipeline -- from data collection and model training to model evaluation and deployment. By applying this approach to a variety of critical fields, including healthcare, agriculture, finance, and recommendation systems, we demonstrate the substantial benefits and potential of heterogeneity-aware ML. These applications underscore how a deeper understanding of data diversity can enhance model robustness, fairness, and reliability and help model diagnosis and improvements. Moreover, we delve into future directions and provide research opportunities for the whole data mining community, aiming to promote the development of heterogeneity-aware ML.

cs.LG↗

arXiv2025

How to Select Datapoints for Efficient Human Evaluation of NLG Models?

Human evaluation is the gold standard for evaluating text generation models. However, it is expensive. In order to fit budgetary constraints, a random subset of the test data is often chosen in practice for human evaluation. However, randomly selected data may not accurately represent test performance, making this approach economically inefficient for model comparison. Thus, in this work, we develop and analyze a suite of selectors to get the most informative datapoints for human evaluation, taking the evaluation costs into account. We show that selectors based on variance in automated metric scores, diversity in model outputs, or Item Response Theory outperform random selection. We further develop an approach to distill these selectors to the scenario where the model outputs are not yet available. In particular, we introduce source-based estimators, which predict item usefulness for human evaluation just based on the source texts. We demonstrate the efficacy of our selectors in two common NLG tasks, machine translation and summarization, and show that only $\sim$70\% of the test data is needed to produce the same evaluation result as the entire data.

cs.CL↗

arXiv2025

COUNTS: Benchmarking Object Detectors and Multimodal Large Language Models under Distribution Shifts

Current object detectors often suffer significant perfor-mance degradation in real-world applications when encountering distributional shifts. Consequently, the out-of-distribution (OOD) generalization capability of object detectors has garnered increasing attention from researchers. Despite this growing interest, there remains a lack of a large-scale, comprehensive dataset and evaluation benchmark with fine-grained annotations tailored to assess the OOD generalization on more intricate tasks like object detection and grounding. To address this gap, we introduce COUNTS, a large-scale OOD dataset with object-level annotations. COUNTS encompasses 14 natural distributional shifts, over 222K samples, and more than 1,196K labeled bounding boxes. Leveraging COUNTS, we introduce two novel benchmarks: O(OD)2 and OODG. O(OD)2 is designed to comprehensively evaluate the OOD generalization capabilities of object detectors by utilizing controlled distribution shifts between training and testing data. OODG, on the other hand, aims to assess the OOD generalization of grounding abilities in multimodal large language models (MLLMs). Our findings reveal that, while large models and extensive pre-training data substantially en hance performance in in-distribution (IID) scenarios, significant limitations and opportunities for improvement persist in OOD contexts for both object detectors and MLLMs. In visual grounding tasks, even the advanced GPT-4o and Gemini-1.5 only achieve 56.7% and 28.0% accuracy, respectively. We hope COUNTS facilitates advancements in the development and assessment of robust object detectors and MLLMs capable of maintaining high performance under distributional shifts.

cs.CV↗