Zhixun Li

Zhixun Li, Liang Wang, Xin Sun et al. · cmu

Graph Structure Learning (GSL) has recently garnered considerable attention due to its ability to optimize both the parameters of Graph Neural Networks (GNNs) and the computation graph structure simultaneously. Despite the proliferation of GSL methods developed in recent years, there is no standard experimental setting or fair comparison for performance evaluation, which creates a great obstacle to understanding the progress in this field. To fill this gap, we systematically analyze the performance of GSL in different scenarios and develop a comprehensive Graph Structure Learning Benchmark (GSLB) curated from 20 diverse graph datasets and 16 distinct GSL algorithms. Specifically, GSLB systematically investigates the characteristics of GSL in terms of three dimensions: effectiveness, robustness, and complexity. We comprehensively evaluate state-of-the-art GSL algorithms in node- and graph-level tasks, and analyze their performance in robust learning and model complexity. Further, to facilitate reproducible research, we have developed an easy-to-use library for training, evaluating, and visualizing different GSL methods. Empirical results of our extensive experiments demonstrate the ability of GSL and reveal its potential benefits on various downstream tasks, offering insights and opportunities for future research. The code of GSLB is available at: https://github.com/GSL-Benchmark/GSLB.

Dingshuo Chen, Yanqiao Zhu, Jieyu Zhang et al. · uw

Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric techniques, the influence of both data quantity and quality on molecular representations is not yet clearly understood within this field. In this paper, we delve into the neural scaling behaviors of MRL from a data-centric viewpoint, examining four key dimensions: (1) data modalities, (2) dataset splitting, (3) the role of pre-training, and (4) model capacity. Our empirical studies confirm a consistent power-law relationship between data volume and MRL performance across these dimensions. Additionally, through detailed analysis, we identify potential avenues for improving learning efficiency. To challenge these scaling laws, we adapt seven popular data pruning strategies to molecular data and benchmark their performance. Our findings underline the importance of data-centric MRL and highlight possible directions for future research.

Zhixun Li, Yushun Dong, Qiang Liu et al.

Driven by the powerful representation ability of Graph Neural Networks (GNNs), plentiful GNN models have been widely deployed in many real-world applications. Nevertheless, due to distribution disparities between different demographic groups, fairness in high-stake decision-making systems is receiving increasing attention. Although lots of recent works devoted to improving the fairness of GNNs and achieved considerable success, they all require significant architectural changes or additional loss functions requiring more hyper-parameter tuning. Surprisingly, we find that simple re-balancing methods can easily match or surpass existing fair GNN methods. We claim that the imbalance across different demographic groups is a significant source of unfairness, resulting in imbalanced contributions from each group to the parameters updating. However, these simple re-balancing methods have their own shortcomings during training. In this paper, we propose FairGB, Fair Graph Neural Network via re-Balancing, which mitigates the unfairness of GNNs by group balancing. Technically, FairGB consists of two modules: counterfactual node mixup and contribution alignment loss. Firstly, we select counterfactual pairs across inter-domain and inter-class, and interpolate the ego-networks to generate new samples. Guided by analysis, we can reveal the debiasing mechanism of our model by the causal view and prove that our strategy can make sensitive attributes statistically independent from target labels. Secondly, we reweigh the contribution of each group according to gradients. By combining these two modules, they can mutually promote each other. Experimental results on benchmark datasets show that our method can achieve state-of-the-art results concerning both utility and fairness metrics. Code is available at https://github.com/ZhixunLEE/FairGB.

Yuhan Li, Zhixun Li, Peisong Wang et al.

Graph plays a significant role in representing and analyzing complex relationships in real-world applications such as citation networks, social networks, and biological data. Recently, Large Language Models (LLMs), which have achieved tremendous success in various domains, have also been leveraged in graph-related tasks to surpass traditional Graph Neural Networks (GNNs) based methods and yield state-of-the-art performance. In this survey, we first present a comprehensive review and analysis of existing methods that integrate LLMs with graphs. First of all, we propose a new taxonomy, which organizes existing methods into three categories based on the role (i.e., enhancer, predictor, and alignment component) played by LLMs in graph-related tasks. Then we systematically survey the representative methods along the three categories of the taxonomy. Finally, we discuss the remaining limitations of existing studies and highlight promising avenues for future research. The relevant papers are summarized and will be consistently updated at: https://github.com/yhLeeee/Awesome-LLMs-in-Graph-tasks.

Zhixun Li, Dingshuo Chen, Qiang Liu et al.

Graph-based fraud detection has heretofore received considerable attention. Owning to the great success of Graph Neural Networks (GNNs), many approaches adopting GNNs for fraud detection has been gaining momentum. However, most existing methods are based on the strong inductive bias of homophily, which indicates that the context neighbors tend to have same labels or similar features. In real scenarios, fraudsters often engage in camouflage behaviors in order to avoid detection system. Therefore, the homophilic assumption no longer holds, which is known as the inconsistency problem. In this paper, we argue that the performance degradation is mainly attributed to the inconsistency between topology and attribute. To address this problem, we propose to disentangle the fraud network into two views, each corresponding to topology and attribute respectively. Then we propose a simple and effective method that uses the attention mechanism to adaptively fuse two views which captures data-specific preference. In addition, we further improve it by introducing mutual information constraints for topology and attribute. To this end, we propose a Disentangled Information Graph Neural Network (DIGNN) model, which utilizes variational bounds to find an approximate solution to our proposed optimization objective function. Extensive experiments demonstrate that our model can significantly outperform stateof-the-art baselines on real-world fraud detection datasets.

Jiajun Zhang, Yuying Li, Zhixun Li et al.

Vision-Language Models (VLMs) have demonstrated impressive capabilities in code generation across various domains. However, their ability to replicate complex, multi-panel visualizations from real-world data remains largely unassessed. To address this gap, we introduce \textbf{\texttt{RealChart2Code}}, a new large-scale benchmark with over 2,800 instances grounded in authentic datasets and featuring tasks with clear analytical intent. Crucially, it is the first benchmark to systematically evaluate chart generation from large-scale raw data and assess iterative code refinement in a multi-turn conversational setting. Our comprehensive evaluation of 14 leading VLMs on \texttt{RealChart2Code} reveals significant performance degradation compared to simpler benchmarks, highlighting their struggles with complex plot structures and authentic data. Our analysis uncovers a substantial performance gap between proprietary and open-weight models and confirms that even state-of-the-art VLMs often fail to accurately replicate intricate, multi-panel charts. These findings provide valuable insights into the current limitations of VLMs and guide future research directions. We release the benchmark and code at \url{https://github.com/Speakn0w/RealChart2Code}.

Dingshuo Chen, Zhixun Li, Yuyan Ni et al.

With the emergence of various molecular tasks and massive datasets, how to perform efficient training has become an urgent yet under-explored issue in the area. Data pruning (DP), as an oft-stated approach to saving training burdens, filters out less influential samples to form a coreset for training. However, the increasing reliance on pretrained models for molecular tasks renders traditional in-domain DP methods incompatible. Therefore, we propose a Molecular data Pruning framework for enhanced Generalization (MolPeg), which focuses on the source-free data pruning scenario, where data pruning is applied with pretrained models. By maintaining two models with different updating paces during training, we introduce a novel scoring function to measure the informativeness of samples based on the loss discrepancy. As a plug-and-play framework, MolPeg realizes the perception of both source and target domain and consistently outperforms existing DP methods across four downstream tasks. Remarkably, it can surpass the performance obtained from full-dataset training, even when pruning up to 60-70% of the data on HIV and PCBA dataset. Our work suggests that the discovery of effective data-pruning metrics could provide a viable path to both enhanced efficiency and superior generalization in transfer learning.

Chaoyang Wang, Kaituo Feng, Dongyang Chen et al.

Recent advances have shown that multimodal large language models (MLLMs) benefit from multimodal interleaved chain-of-thought (CoT) with vision tool interactions. However, existing open-source models often exhibit blind tool-use reasoning patterns, invoking vision tools even when they are unnecessary, which significantly increases inference overhead and degrades model performance. To this end, we propose AdaTooler-V, an MLLM that performs adaptive tool-use by determining whether a visual problem truly requires tools. First, we introduce AT-GRPO, a reinforcement learning algorithm that adaptively adjusts reward scales based on the Tool Benefit Score of each sample, encouraging the model to invoke tools only when they provide genuine improvements. Moreover, we construct two datasets to support training: AdaTooler-V-CoT-100k for SFT cold start and AdaTooler-V-300k for RL with verifiable rewards across single-image, multi-image, and video data. Experiments across twelve benchmarks demonstrate the strong reasoning capability of AdaTooler-V, outperforming existing methods in diverse visual reasoning tasks. Notably, AdaTooler-V-7B achieves an accuracy of 89.8\% on the high-resolution benchmark V*, surpassing the commercial proprietary model GPT-4o and Gemini 1.5 Pro. All code, models, and data are released.

Yuhan Li, Peisong Wang, Zhixun Li et al.

With the development of foundation models such as large language models, zero-shot transfer learning has become increasingly significant. This is highlighted by the generative capabilities of NLP models like GPT-4, and the retrieval-based approaches of CV models like CLIP, both of which effectively bridge the gap between seen and unseen data. In the realm of graph learning, the continuous emergence of new graphs and the challenges of human labeling also amplify the necessity for zero-shot transfer learning, driving the exploration of approaches that can generalize across diverse graph data without necessitating dataset-specific and label-specific fine-tuning. In this study, we extend such paradigms to zero-shot transferability in graphs by introducing ZeroG, a new framework tailored to enable cross-dataset generalization. Addressing the inherent challenges such as feature misalignment, mismatched label spaces, and negative transfer, we leverage a language model to encode both node attributes and class semantics, ensuring consistent feature dimensions across datasets. We also propose a prompt-based subgraph sampling module that enriches the semantic information and structure information of extracted subgraphs using prompting nodes and neighborhood aggregation, respectively. We further adopt a lightweight fine-tuning strategy that reduces the risk of overfitting and maintains the zero-shot learning efficacy of the language model. The results underscore the effectiveness of our model in achieving significant cross-dataset zero-shot transferability, opening pathways for the development of graph foundation models. Codes and data are available at https://github.com/NineAbyss/ZeroG.

Kaixuan Fan, Kaituo Feng, Manyuan Zhang et al.

Agentic Reinforcement Learning (Agentic RL) has achieved notable success in enabling agents to perform complex reasoning and tool use. However, most methods still relies on sparse outcome-based reward for training. Such feedback fails to differentiate intermediate reasoning quality, leading to suboptimal training results. In this paper, we introduce Agent Reasoning Reward Model (Agent-RRM), a multi-faceted reward model that produces structured feedback for agentic trajectories, including (1) an explicit reasoning trace , (2) a focused critique that provides refinement guidance by highlighting reasoning flaws, and (3) an overall score that evaluates process performance. Leveraging these signals, we systematically investigate three integration strategies: Reagent-C (text-augmented refinement), Reagent-R (reward-augmented guidance), and Reagent-U (unified feedback integration). Extensive evaluations across 12 diverse benchmarks demonstrate that Reagent-U yields substantial performance leaps, achieving 43.7% on GAIA and 46.2% on WebWalkerQA, validating the effectiveness of our reasoning reward model and training schemes. Code, models, and datasets are all released to facilitate future research.

Fangyuan Zhang, Zhengjun Huang, Yingli Zhou et al.

Graph-based Retrieval-Augmented Generation (Graph-RAG) enhances large language models (LLMs) by structuring retrieval over an external corpus. However, existing approaches typically assume a static corpus, requiring expensive full-graph reconstruction whenever new documents arrive, limiting their scalability in dynamic, evolving environments. To address these limitations, we introduce EraRAG, a novel multi-layered Graph-RAG framework that supports efficient and scalable dynamic updates. Our method leverages hyperplane-based Locality-Sensitive Hashing (LSH) to partition and organize the original corpus into hierarchical graph structures, enabling efficient and localized insertions of new data without disrupting the existing topology. The design eliminates the need for retraining or costly recomputation while preserving high retrieval accuracy and low latency. Experiments on large-scale benchmarks demonstrate that EraRag achieves up to an order of magnitude reduction in update time and token consumption compared to existing Graph-RAG systems, while providing superior accuracy performance. This work offers a practical path forward for RAG systems that must operate over continually growing corpora, bridging the gap between retrieval efficiency and adaptability. Our code and data are available at https://github.com/EverM0re/EraRAG-Official.

Zhixun Li, Bin Cao, Rui Jiao et al.

Materials are the foundation of modern society, underpinning advancements in energy, electronics, healthcare, transportation, and infrastructure. The ability to discover and design new materials with tailored properties is critical to solving some of the most pressing global challenges. In recent years, the growing availability of high-quality materials data combined with rapid advances in Artificial Intelligence (AI) has opened new opportunities for accelerating materials discovery. Data-driven generative models provide a powerful tool for materials design by directly create novel materials that satisfy predefined property requirements. Despite the proliferation of related work, there remains a notable lack of up-to-date and systematic surveys in this area. To fill this gap, this paper provides a comprehensive overview of recent progress in AI-driven materials generation. We first organize various types of materials and illustrate multiple representations of crystalline materials. We then provide a detailed summary and taxonomy of current AI-driven materials generation approaches. Furthermore, we discuss the common evaluation metrics and summarize open-source codes and benchmark datasets. Finally, we conclude with potential future directions and challenges in this fast-growing field. The related sources can be found at https://github.com/ZhixunLEE/Awesome-AI-for-Materials-Generation.

Zhixun Li, Dingshuo Chen, Tong Zhao et al.

Graph Neural Networks (GNNs) have achieved great success in dealing with non-Euclidean graph-structured data and have been widely deployed in many real-world applications. However, their effectiveness is often jeopardized under class-imbalanced training sets. Most existing studies have analyzed class-imbalanced node classification from a supervised learning perspective, but they do not fully utilize the large number of unlabeled nodes in semi-supervised scenarios. We claim that the supervised signal is just the tip of the iceberg and a large number of unlabeled nodes have not yet been effectively utilized. In this work, we propose IceBerg, a debiased self-training framework to address the class-imbalanced and few-shot challenges for GNNs at the same time. Specifically, to figure out the Matthew effect and label distribution shift in self-training, we propose Double Balancing, which can largely improve the performance of existing baselines with just a few lines of code as a simple plug-and-play module. Secondly, to enhance the long-range propagation capability of GNNs, we disentangle the propagation and transformation operations of GNNs. Therefore, the weak supervision signals can propagate more effectively to address the few-shot issue. In summary, we find that leveraging unlabeled nodes can significantly enhance the performance of GNNs in class-imbalanced and few-shot scenarios, and even small, surgical modifications can lead to substantial performance improvements. Systematic experiments on benchmark datasets show that our method can deliver considerable performance gain over existing class-imbalanced node classification baselines. Additionally, due to IceBerg's outstanding ability to leverage unsupervised signals, it also achieves state-of-the-art results in few-shot node classification scenarios. The code of IceBerg is available at: https://github.com/ZhixunLEE/IceBerg.

Xinyu Tang, Yuliang Zhan, Zhixun Li et al.

Large reasoning models (LRMs) are typically trained using reinforcement learning with verifiable reward (RLVR) to enhance their reasoning abilities. In this paradigm, policies are updated using both positive and negative self-generated rollouts, which correspond to distinct sample polarities. In this paper, we provide a systematic investigation into how these sample polarities affect RLVR training dynamics and behaviors. We find that positive samples sharpen existing correct reasoning patterns, while negative samples encourage exploration of new reasoning paths. We further explore how adjusting the advantage values of positive and negative samples at both the sample level and the token level affects RLVR training. Based on these insights, we propose an Adaptive and Asymmetric token-level Advantage shaping method for Policy Optimization, namely A3PO, that more precisely allocates advantage signals to key tokens across different polarities. Experiments across five reasoning benchmarks demonstrate the effectiveness of our approach.

Ling Team, Anqi Shen, Baihui Li et al.

We present Ring-1T, the first open-source, state-of-the-art thinking model with a trillion-scale parameter. It features 1 trillion total parameters and activates approximately 50 billion per token. Training such models at a trillion-parameter scale introduces unprecedented challenges, including train-inference misalignment, inefficiencies in rollout processing, and bottlenecks in the RL system. To address these, we pioneer three interconnected innovations: (1) IcePop stabilizes RL training via token-level discrepancy masking and clipping, resolving instability from training-inference mismatches; (2) C3PO++ improves resource utilization for long rollouts under a token budget by dynamically partitioning them, thereby obtaining high time efficiency; and (3) ASystem, a high-performance RL framework designed to overcome the systemic bottlenecks that impede trillion-parameter model training. Ring-1T delivers breakthrough results across critical benchmarks: 93.4 on AIME-2025, 86.72 on HMMT-2025, 2088 on CodeForces, and 55.94 on ARC-AGI-1. Notably, it attains a silver medal-level result on the IMO-2025, underscoring its exceptional reasoning capabilities. By releasing the complete 1T parameter MoE model to the community, we provide the research community with direct access to cutting-edge reasoning capabilities. This contribution marks a significant milestone in democratizing large-scale reasoning intelligence and establishes a new baseline for open-source model performance.

Haihong Zhao, Zhixun Li, Chenyi Zi et al.

Graph learning plays a vital role in mining and analyzing complex relationships within graph data and has been widely applied to real-world scenarios such as social, citation, and e-commerce networks. Foundation models in computer vision (CV) and natural language processing (NLP) have demonstrated remarkable cross-domain capabilities that are equally significant for graph data. However, existing graph learning approaches often struggle to generalize across domains. Motivated by recent advances in CV and NLP, cross-domain graph learning (CDGL) has gained renewed attention as a promising step toward realizing true graph foundation models. In this survey, we provide a comprehensive review and analysis of existing works on CDGL. We propose a new taxonomy that categorizes existing approaches according to the type of transferable knowledge learned across domains: structure-oriented, feature-oriented, and mixture-oriented. Based on this taxonomy, we systematically summarize representative methods in each category, discuss the key challenges and limitations of current studies, and outline promising directions for future research. A continuously updated collection of related works is available at: https://github.com/cshhzhao/Awesome-Cross-Domain-Graph-Learning.

Ziyang Cheng, Zhixun Li, Yuhan Li et al.

Nowadays, real-world data, including graph-structure data, often arrives in a streaming manner, which means that learning systems need to continuously acquire new knowledge without forgetting previously learned information. Although substantial existing works attempt to address catastrophic forgetting in graph machine learning, they are all based on training from scratch with streaming data. With the rise of pretrained models, an increasing number of studies have leveraged their strong generalization ability for continual learning. Therefore, in this work, we attempt to answer whether large language models (LLMs) can mitigate catastrophic forgetting in Graph Continual Learning (GCL). We first point out that current experimental setups for GCL have significant flaws, as the evaluation stage may lead to task ID leakage. Then, we evaluate the performance of LLMs in more realistic scenarios and find that even minor modifications can lead to outstanding results. Finally, based on extensive experiments, we propose a simple-yet-effective method, Simple Graph Continual Learning (SimGCL), that surpasses the previous state-of-the-art GNN-based baseline by around 20% under the rehearsal-free constraint. To facilitate reproducibility, we have developed an easy-to-use benchmark LLM4GCL for training and evaluating existing GCL methods. The code is available at: https://github.com/ZhixunLEE/LLM4GCL.

Guibin Zhang, Haonan Dong, Yuchen Zhang et al. · pku

Training high-quality deep models necessitates vast amounts of data, resulting in overwhelming computational and memory demands. Recently, data pruning, distillation, and coreset selection have been developed to streamline data volume by retaining, synthesizing, or selecting a small yet informative subset from the full set. Among these methods, data pruning incurs the least additional training cost and offers the most practical acceleration benefits. However, it is the most vulnerable, often suffering significant performance degradation with imbalanced or biased data schema, thus raising concerns about its accuracy and reliability in on-device deployment. Therefore, there is a looming need for a new data pruning paradigm that maintains the efficiency of previous practices while ensuring balance and robustness. Unlike the fields of computer vision and natural language processing, where mature solutions have been developed to address these issues, graph neural networks (GNNs) continue to struggle with increasingly large-scale, imbalanced, and noisy datasets, lacking a unified dataset pruning solution. To achieve this, we introduce a novel dynamic soft-pruning method, GDeR, designed to update the training ``basket'' during the process using trainable prototypes. GDeR first constructs a well-modeled graph embedding hypersphere and then samples \textit{representative, balanced, and unbiased subsets} from this embedding space, which achieves the goal we called Graph Training Debugging. Extensive experiments on five datasets across three GNN backbones, demonstrate that GDeR (I) achieves or surpasses the performance of the full dataset with 30%~50% fewer training samples, (II) attains up to a 2.81x lossless training speedup, and (III) outperforms state-of-the-art pruning methods in imbalanced training and noisy training scenarios by 0.3%~4.3% and 3.6%~7.8%, respectively.

Jiajun Zhang, Zhixun Li, Qiang Liu et al.

With the rapid development of social media, the wide dissemination of fake news on social media is increasingly threatening both individuals and society. One of the unique challenges for fake news detection on social media is how to detect fake news on future events. Recently, numerous fake news detection models that utilize textual information and the propagation structure of posts have been proposed. Unfortunately, most of the existing approaches can hardly handle this challenge since they rely heavily on event-specific features for prediction and cannot generalize to unseen events. To address this, we introduce \textbf{F}uture \textbf{AD}aptive \textbf{E}vent-based Fake news Detection (FADE) framework. Specifically, we train a target predictor through an adaptive augmentation strategy and graph contrastive learning to obtain higher-quality features and make more accurate overall predictions. Simultaneously, we independently train an event-only predictor to obtain biased predictions. We further mitigate event bias by subtracting the event-only predictor's output from the target predictor's output to obtain the final prediction. Encouraging results from experiments designed to emulate real-world social media conditions validate the effectiveness of our method in comparison to existing state-of-the-art approaches.

Yingtao Luo, Zhixun Li, Qiang Liu et al. · cmu

Machine learning systems are notoriously prone to biased predictions about certain demographic groups, leading to algorithmic fairness issues. Due to privacy concerns and data quality problems, some demographic information may not be available in the training data and the complex interaction of different demographics can lead to a lot of unknown minority subpopulations, which all limit the applicability of group fairness. Many existing works on fairness without demographics assume the correlation between groups and features. However, we argue that the model gradients are also valuable for fairness without demographics. In this paper, we show that the correlation between gradients and groups can help identify and improve group fairness. With an adversarial weighting architecture, we construct a graph where samples with similar gradients are connected and learn the weights of different samples from it. Unlike the surrogate grouping methods that cluster groups from features and labels as proxy sensitive attribute, our method leverages the graph structure as a soft grouping mechanism, which is much more robust to noises. The results show that our method is robust to noise and can improve fairness significantly without decreasing the overall accuracy too much.

Shuheng Fang, Kangfei Zhao, Yu Rong et al.

Cold-start rating prediction is a fundamental problem in recommender systems that has been extensively studied. Many methods have been proposed that exploit explicit relations among existing data, such as collaborative filtering, social recommendations and heterogeneous information network, to alleviate the data insufficiency issue for cold-start users and items. However, the explicit relations constructed based on data between different roles may be unreliable and irrelevant, which limits the performance ceiling of the specific recommendation task. Motivated by this, in this paper, we propose a flexible framework dubbed heterogeneous interaction rating network (HIRE). HIRE dose not solely rely on the pre-defined interaction pattern or the manually constructed heterogeneous information network. Instead, we devise a Heterogeneous Interaction Module (HIM) to jointly model the heterogeneous interactions and directly infer the important interactions via the observed data. In the experiments, we evaluate our model under three cold-start settings on three real-world datasets. The experimental results show that HIRE outperforms other baselines by a large margin. Furthermore, we visualize the inferred interactions of HIRE to confirm the contribution of our model.

Bin Cao, Yang Liu, Longhan Zhang et al.

Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as efficient approximations for large-scale applications, their performance is strongly influenced by the choice of atomic representation. Although modern graph-based approaches have progressively incorporated more structural information, they often fail to capture long-term atomic interactions due to finite receptive fields and local encoding schemes. This limitation leads to distinct crystals being mapped to identical representations, hindering accurate property prediction. To address this, we introduce PRDNet that leverages unique reciprocal-space diffraction besides graph representations. To enhance sensitivity to elemental and environmental variations, we employ a data-driven pseudo-particle to generate a synthetic diffraction pattern. PRDNet ensures full invariance to crystallographic symmetries. Extensive experiments are conducted on Materials Project, JARVIS-DFT, and MatBench, demonstrating that the proposed model achieves state-of-the-art performance.