Yongqi Zhang

Yongqi Zhang, Zhanke Zhou, Quanming Yao et al.

Due to the popularity of Graph Neural Networks (GNNs), various GNN-based methods have been designed to reason on knowledge graphs (KGs). An important design component of GNN-based KG reasoning methods is called the propagation path, which contains a set of involved entities in each propagation step. Existing methods use hand-designed propagation paths, ignoring the correlation between the entities and the query relation. In addition, the number of involved entities will explosively grow at larger propagation steps. In this work, we are motivated to learn an adaptive propagation path in order to filter out irrelevant entities while preserving promising targets. First, we design an incremental sampling mechanism where the nearby targets and layer-wise connections can be preserved with linear complexity. Second, we design a learning-based sampling distribution to identify the semantically related entities. Extensive experiments show that our method is powerful, efficient, and semantic-aware. The code is available at https://github.com/LARS-research/AdaProp.

Ling Yue, Yongqi Zhang, Quanming Yao et al. · tencent-ai

Knowledge graph (KG) embedding is a fundamental task in natural language processing, and various methods have been proposed to explore semantic patterns in distinctive ways. In this paper, we propose to learn an ensemble by leveraging existing methods in a relation-aware manner. However, exploring these semantics using relation-aware ensemble leads to a much larger search space than general ensemble methods. To address this issue, we propose a divide-search-combine algorithm RelEns-DSC that searches the relation-wise ensemble weights independently. This algorithm has the same computation cost as general ensemble methods but with much better performance. Experimental results on benchmark datasets demonstrate the effectiveness of the proposed method in efficiently searching relation-aware ensemble weights and achieving state-of-the-art embedding performance. The code is public at https://github.com/LARS-research/RelEns.

Yongqi Zhang, Zhanke Zhou, Quanming Yao et al. · tsinghua

While hyper-parameters (HPs) are important for knowledge graph (KG) learning, existing methods fail to search them efficiently. To solve this problem, we first analyze the properties of different HPs and measure the transfer ability from small subgraph to the full graph. Based on the analysis, we propose an efficient two-stage search algorithm KGTuner, which efficiently explores HP configurations on small subgraph at the first stage and transfers the top-performed configurations for fine-tuning on the large full graph at the second stage. Experiments show that our method can consistently find better HPs than the baseline algorithms within the same time budget, which achieves {9.1\%} average relative improvement for four embedding models on the large-scale KGs in open graph benchmark.

Yongqi Zhang, Quanming Yao, Ling Yue et al. · tencent-ai

Accurately predicting drug-drug interactions (DDI) for emerging drugs, which offer possibilities for treating and alleviating diseases, with computational methods can improve patient care and contribute to efficient drug development. However, many existing computational methods require large amounts of known DDI information, which is scarce for emerging drugs. In this paper, we propose EmerGNN, a graph neural network (GNN) that can effectively predict interactions for emerging drugs by leveraging the rich information in biomedical networks. EmerGNN learns pairwise representations of drugs by extracting the paths between drug pairs, propagating information from one drug to the other, and incorporating the relevant biomedical concepts on the paths. The different edges on the biomedical network are weighted to indicate the relevance for the target DDI prediction. Overall, EmerGNN has higher accuracy than existing approaches in predicting interactions for emerging drugs and can identify the most relevant information on the biomedical network.

Haiquan Qiu, Yongqi Zhang, Yong Li et al.

Rule learning is critical to improving knowledge graph (KG) reasoning due to their ability to provide logical and interpretable explanations. Recently, Graph Neural Networks (GNNs) with tail entity scoring achieve the state-of-the-art performance on KG reasoning. However, the theoretical understandings for these GNNs are either lacking or focusing on single-relational graphs, leaving what the kind of rules these GNNs can learn an open problem. We propose to fill the above gap in this paper. Specifically, GNNs with tail entity scoring are unified into a common framework. Then, we analyze their expressivity by formally describing the rule structures they can learn and theoretically demonstrating their superiority. These results further inspire us to propose a novel labeling strategy to learn more rules in KG reasoning. Experimental results are consistent with our theoretical findings and verify the effectiveness of our proposed method. The code is publicly available at https://github.com/LARS-research/Rule-learning-expressivity.

Hansi Yang, Yongqi Zhang, Quanming Yao · tsinghua

Scoring function (SF) measures the plausibility of triplets in knowledge graphs. Different scoring functions can lead to huge differences in link prediction performances on different knowledge graphs. In this report, we describe a weird scoring function found by random search on the open graph benchmark (OGB). This scoring function, called AutoWeird, only uses tail entity and relation in a triplet to compute its plausibility score. Experimental results show that AutoWeird achieves top-1 performance on ogbl-wikikg2 data set, but has much worse performance than other methods on ogbl-biokg data set. By analyzing the tail entity distribution and evaluation protocol of these two data sets, we attribute the unexpected success of AutoWeird on ogbl-wikikg2 to inappropriate evaluation and concentrated tail entity distribution. Such results may motivate further research on how to accurately evaluate the performance of different link prediction methods for knowledge graphs.

Xiaotang Wang, Yun Zhu, Haizhou Shi et al.

In the graph domain, deep graph networks based on Message Passing Neural Networks (MPNNs) or Graph Transformers often cause over-smoothing of node features, limiting their expressive capacity. Many upsampling techniques involving node and edge manipulation have been proposed to mitigate this issue. However, these methods are often heuristic, resulting in extensive manual labor and suboptimal performance and lacking a universal integration strategy. In this study, we introduce UniGAP, a universal and adaptive graph upsampling framework to mitigate over-smoothing in node classification tasks. Specifically, we design an adaptive graph upsampler based on condensed trajectory features, serving as a plug-in component for existing GNNs to mitigate the over-smoothing problem and enhance performance. Moreover, UniGAP serves as a representation-based and fully differentiable framework to inspire further exploration of graph upsampling methods. Through extensive experiments, UniGAP demonstrates significant improvements over heuristic data augmentation methods in various datasets and metrics. We analyze how graph structure evolves with UniGAP, identifying key bottlenecks where over-smoothing occurs, and providing insights into how UniGAP addresses this issue. Lastly, we show the potential of combining UniGAP with large language models (LLMs) to further improve downstream performance. Our code is available at: https://github.com/wangxiaotang0906/UniGAP

Haodong Wu, Jiahao Zhang, Lijie Hu et al.

Supervised fine-tuning (SFT) data selection is commonly formulated as instance ranking: score each example and retain a top-$k$ subset. However, effective SFT training subsets are often produced through ordered curation recipes, where filtering, mixing, and deduplication operators jointly shape the final data distribution. We formulate this problem as fixed-pool data recipe search: given a raw instruction pool and a library of grounded operators, the goal is to discover an executable recipe that constructs a high-quality selected subset under a limited budget of full SFT evaluations, without generating, rewriting, or augmenting training samples. We introduce AutoSelection, a two-layer solver that decouples fixed-pool materialization based on cached task-, data-, and model-side signals from expensive full evaluation, using warmup probes, realized subset states, local recipe edits, Gaussian-process-assisted ranking, and stagnation-triggered reseeding. Experiments on a 90K instruction pool show that AutoSelection achieves the strongest in-distribution reasoning average across three base models, outperforming full-data training, random recipe search, random top-$k$, and single-operator selectors. Additional Out-of-distribution graph-reasoning results, search-stability analyses, structural ablations, and 1.5B-to-7B transfer checks further show that recipe structure matters beyond individual selection operators. Code is available at https://github.com/w253/AutoSelection.

Hansi Yang, Yongqi Zhang, Quanming Yao et al.

Node classification on graphs is an important research problem with many applications. Real-world graph data sets may not be balanced and accurate as assumed by most existing works. A challenging setting is positive-unlabeled (PU) node classification, where labeled nodes are restricted to positive nodes. It has diverse applications, e.g., pandemic prediction or network anomaly detection. Existing works on PU node classification overlook information in the graph structure, which can be critical. In this paper, we propose to better utilize graph structure for PU node classification. We first propose a distance-aware PU loss that uses homophily in graphs to introduce more accurate supervision. We also propose a regularizer to align the model with graph structure. Theoretical analysis shows that minimizing the proposed loss also leads to minimizing the expected loss with both positive and negative labels. Extensive empirical evaluation on diverse graph data sets demonstrates its superior performance over existing state-of-the-art methods.

Yongqi Zhang, Jiajie Zhang, Chengqian Li et al.

The deployment of mobile robots in large-scale, multi-floor environments demands navigation systems that achieve spatial scalability without compromising local kinematic precision. Traditional navigation stacks, reliant on monolithic occupancy grid maps, face severe bottlenecks in storage efficiency, cross-floor reasoning, and long-horizon planning. To address these limitations, this paper presents osmAG-Nav, a complete, open-source ROS2 navigation stack built upon the hierarchical semantic topometric OpenStreetMap Area Graph (osmAG) map standard. The system follows a "System of Systems" architecture that decouples global topological reasoning from local metric execution. A Hierarchical osmAG planner replaces dense grid searches with an LCA-anchored pipeline on a passage-centric graph whose edge costs derive from local raster traversability rather than Euclidean distance, yielding low-millisecond planning on long campus-scale routes. A Rolling Window mechanism rasterizes a fixed-size local metric grid around the robot, keeping the local costmap memory footprint independent of the total mapped area, while a Segmented Execution strategy dispatches intermediate goals to standard ROS2 controllers for smooth handoffs. System robustness is reinforced by a structure-aware LiDAR localization framework that filters dynamic clutter against permanent architectural priors. Extensive experiments on a real-world multi-story indoor-outdoor campus (>11,025 m^2) show that, on the same-floor benchmark subset, osmAG-Nav delivers up to 7816x lower planning latency than a grid-based baseline on long routes while maintaining low path-length overhead and lifelong localization stability. A single-floor long-range robot mission further validates the integrated stack reliability. The full stack is released as modular ROS2 Lifecycle Nodes.

Yuhang He, Haodong Wu, Siyi Liu et al.

Reinforcement Learning with Verifiable Rewards (RLVR) has substantially improved the reasoning ability of Large Language Models (LLMs). However, its sparse outcome-based rewards pose a fundamental credit assignment problem. We analyze this problem through the joint lens of reward polarity and token entropy. Our diagnostic tool, the Four Quadrant Decomposition, isolates token updates by polarity and entropy, and controlled ablations show that reasoning improvements concentrate in the high-entropy quadrants. To justify this observation theoretically, we adapt Conditional Mutual Information to the autoregressive RLVR setting and prove that the credit a token can carry is upper-bounded by its entropy. This view yields testable predictions that reasoning gains arise primarily from high-entropy tokens, with unique roles for positive and negative updates. A gradient analysis of GRPO further reveals how uniform reward broadcast dilutes signal at high-entropy positions while over-crediting deterministic tokens. Grounded in these insights, we propose Entropy-Aware Policy Optimization (EAPO) that modulates token-level learning signals accordingly. Extensive experiments demonstrate that EAPO outperforms strong baselines across two model families.

Fangqi Zhu, Yongqi Zhang, Lei Chen et al.

Adverse drug-drug interactions~(DDIs) can compromise the effectiveness of concurrent drug administration, posing a significant challenge in healthcare. As the development of new drugs continues, the potential for unknown adverse effects resulting from DDIs becomes a growing concern. Traditional computational methods for DDI prediction may fail to capture interactions for new drugs due to the lack of knowledge. In this paper, we introduce a new problem setup as zero-shot DDI prediction that deals with the case of new drugs. Leveraging textual information from online databases like DrugBank and PubChem, we propose an innovative approach TextDDI with a language model-based DDI predictor and a reinforcement learning~(RL)-based information selector, enabling the selection of concise and pertinent text for accurate DDI prediction on new drugs. Empirical results show the benefits of the proposed approach on several settings including zero-shot and few-shot DDI prediction, and the selected texts are semantically relevant. Our code and data are available at \url{https://github.com/zhufq00/DDIs-Prediction}.

Shuhan Guo, Kun Zhang, Haifei Liu et al.

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

Xiang Li, Zikai Wei, Yiyan Qi et al.

Financial market movements are often driven by discrete financial events conveyed through news, whose impacts are heterogeneous, abrupt, and difficult to capture under purely numerical prediction objectives. These limitations have motivated growing interest in using textual information as the primary source of trading signals in learning-based systems. Two key challenges hinder existing approaches: (1) the absence of large-scale, event-centric datasets that jointly model news semantics and statistically grounded market reactions, and (2) the misalignment between language model reasoning and financially valid trading behavior under dynamic market conditions. To address these challenges, we propose Janus-Q, an end-to-end event-driven trading framework that elevates financial news events from auxiliary signals to primary decision units. Janus-Q unifies event-centric data construction and model optimization under a two-stage paradigm. Stage I focuses on event-centric data construction, building a large-scale financial news event dataset comprising 62,400 articles annotated with 10 fine-grained event types, associated stocks, sentiment labels, and event-driven cumulative abnormal return (CAR). Stage II performs decision-oriented fine-tuning, combining supervised learning with reinforcement learning guided by a Hierarchical Gated Reward Model (HGRM), which explicitly captures trade-offs among multiple trading objectives. Extensive experiments demonstrate that Janus-Q achieves more consistent, interpretable, and profitable trading decisions than market indices and LLM baselines, improving the Sharpe Ratio by up to 102.0% while increasing direction accuracy by over 17.5% compared to the strongest competing strategies.

Tong Li, Jiachuan Wang, Yongqi Zhang et al.

Citation classification, which identifies the intention behind academic citations, is pivotal for scholarly analysis. Previous works suggest fine-tuning pretrained language models (PLMs) on citation classification datasets, reaping the reward of the linguistic knowledge they gained during pretraining. However, directly fine-tuning for citation classification is challenging due to labeled data scarcity, contextual noise, and spurious keyphrase correlations. In this paper, we present a novel framework, Citss, that adapts the PLMs to overcome these challenges. Citss introduces self-supervised contrastive learning to alleviate data scarcity, and is equipped with two specialized strategies to obtain the contrastive pairs: sentence-level cropping, which enhances focus on target citations within long contexts, and keyphrase perturbation, which mitigates reliance on specific keyphrases. Compared with previous works that are only designed for encoder-based PLMs, Citss is carefully developed to be compatible with both encoder-based PLMs and decoder-based LLMs, to embrace the benefits of enlarged pretraining. Experiments with three benchmark datasets with both encoder-based PLMs and decoder-based LLMs demonstrate our superiority compared to the previous state of the art. Our code is available at: github.com/LITONG99/Citss

Zhenqian Shen, Mingyang Zhou, Yongqi Zhang et al.

Motivation: Emerging drug-drug interaction (DDI) prediction is crucial for new drugs but is hindered by distribution changes between known and new drugs in real-world scenarios. Current evaluation often neglects these changes, relying on unrealistic i.i.d. split due to the absence of drug approval data. Results: We propose DDI-Ben, a benchmarking framework for emerging DDI prediction under distribution changes. DDI-Ben introduces a distribution change simulation framework that leverages distribution changes between drug sets as a surrogate for real-world distribution changes of DDIs, and is compatible with various drug split strategies. Through extensive benchmarking on ten representative methods, we show that most existing approaches suffer substantial performance degradation under distribution changes. Our analysis further indicates that large language model (LLM) based methods and the integration of drug-related textual information offer promising robustness against such degradation. To support future research, we release the benchmark datasets with simulated distribution changes. Overall, DDI-Ben highlights the importance of explicitly addressing distribution changes and provides a foundation for developing more resilient methods for emerging DDI prediction. Availability and implementation: Our code and data are available at https://github.com/LARS-research/DDI-Bench.

Zhanke Zhou, Yongqi Zhang, Jiangchao Yao et al.

To deduce new facts on a knowledge graph (KG), a link predictor learns from the graph structure and collects local evidence to find the answer to a given query. However, existing methods suffer from a severe scalability problem due to the utilization of the whole KG for prediction, which hinders their promise on large scale KGs and cannot be directly addressed by vanilla sampling methods. In this work, we propose the one-shot-subgraph link prediction to achieve efficient and adaptive prediction. The design principle is that, instead of directly acting on the whole KG, the prediction procedure is decoupled into two steps, i.e., (i) extracting only one subgraph according to the query and (ii) predicting on this single, query dependent subgraph. We reveal that the non-parametric and computation-efficient heuristics Personalized PageRank (PPR) can effectively identify the potential answers and supporting evidence. With efficient subgraph-based prediction, we further introduce the automated searching of the optimal configurations in both data and model spaces. Empirically, we achieve promoted efficiency and leading performances on five large-scale benchmarks. The code is publicly available at: https://github.com/tmlr-group/one-shot-subgraph.

Guangyi Liu, Quanming Yao, Yongqi Zhang et al.

Recommendation systems, as widely implemented nowadays on various platforms, recommend relevant items to users based on their preferences. The classical methods which rely on user-item interaction matrices has limitations, especially in scenarios where there is a lack of interaction data for new items. Knowledge graph (KG)-based recommendation systems have emerged as a promising solution. However, most KG-based methods adopt node embeddings, which do not provide personalized recommendations for different users and cannot generalize well to the new items. To address these limitations, we propose Knowledge-enhanced User-Centric subgraph Network (KUCNet), a subgraph learning approach with graph neural network (GNN) for effective recommendation. KUCNet constructs a U-I subgraph for each user-item pair that captures both the historical information of user-item interactions and the side information provided in KG. An attention-based GNN is designed to encode the U-I subgraphs for recommendation. Considering efficiency, the pruned user-centric computation graph is further introduced such that multiple U-I subgraphs can be simultaneously computed and that the size can be pruned by Personalized PageRank. Our proposed method achieves accurate, efficient, and interpretable recommendations especially for new items. Experimental results demonstrate the superiority of KUCNet over state-of-the-art KG-based and collaborative filtering (CF)-based methods.

Yuhong He, Yongqi Zhang, Shizhu He et al.

Medical dialogue generation (MDG) has gained increasing attention due to its substantial practical value. Previous works typically employ a sequence-to-sequence framework to generate medical responses by modeling dialogue context as sequential text with annotated medical entities. While these methods have been successful in generating fluent responses, they fail to provide process explanations of reasoning and require extensive entity annotation. To address these limitations, we propose the method Bootstrap Prompting for Explicit Reasoning in MDG (BP4ER), which explicitly model MDG's multi-step reasoning process and iteratively enhance this reasoning process. We employ a least-to-most prompting strategy to guide a large language model (LLM) in explicit reasoning, breaking down MDG into simpler sub-questions. These sub-questions build on answers from previous ones. Additionally, we also introduce two distinct bootstrapping techniques for prompting, which autonomously correct errors and facilitate the LLM's explicit reasoning. This approach eliminates the need for entity annotation and increases the transparency of the MDG process by explicitly generating the intermediate reasoning chain. The experimental findings on the two public datasets indicate that BP4ER outperforms state-of-the-art methods in terms of both objective and subjective evaluation metrics.

Enjun Du, Siyi Liu, Yongqi Zhang

Knowledge Graph (KG) reasoning, which aims to infer new facts from structured knowledge repositories, plays a vital role in Natural Language Processing (NLP) systems. Its effectiveness critically depends on constructing informative and contextually relevant reasoning paths. However, existing graph neural networks (GNNs) often adopt rigid, query-agnostic path-exploration strategies, limiting their ability to adapt to diverse linguistic contexts and semantic nuances. To address these limitations, we propose \textbf{MoKGR}, a mixture-of-experts framework that personalizes path exploration through two complementary components: (1) a mixture of length experts that adaptively selects and weights candidate path lengths according to query complexity, providing query-specific reasoning depth; and (2) a mixture of pruning experts that evaluates candidate paths from a complementary perspective, retaining the most informative paths for each query. Through comprehensive experiments on diverse benchmark, MoKGR demonstrates superior performance in both transductive and inductive settings, validating the effectiveness of personalized path exploration in KGs reasoning.

Xiang Li, Penglei Sun, Wanyun Zhou et al.

Individual investors are significantly outnumbered and disadvantaged in financial markets, overwhelmed by abundant information and lacking professional analysis. Equity research reports stand out as crucial resources, offering valuable insights. By leveraging these reports, large language models (LLMs) can enhance investors' decision-making capabilities and strengthen financial analysis. However, two key challenges limit their effectiveness: (1) the rapid evolution of market events often outpaces the slow update cycles of existing knowledge bases, (2) the long-form and unstructured nature of financial reports further hinders timely and context-aware integration by LLMs. To address these challenges, we tackle both data and methodological aspects. First, we introduce the Event-Enhanced Automated Construction of Financial Knowledge Graph (FinKario), a dataset comprising over 305,360 entities, 9,625 relational triples, and 19 distinct relation types. FinKario automatically integrates real-time company fundamentals and market events through prompt-driven extraction guided by professional institutional templates, providing structured and accessible financial insights for LLMs. Additionally, we propose a Two-Stage, Graph-Based retrieval strategy (FinKario-RAG), optimizing the retrieval of evolving, large-scale financial knowledge to ensure efficient and precise data access. Extensive experiments show that FinKario with FinKario-RAG achieves superior stock trend prediction accuracy, outperforming financial LLMs by 18.81% and institutional strategies by 17.85% on average in backtesting.

Zeyu Wang, Frank P. -W. Lo, Qian Chen et al.

Existing LLM-enabled multi-agent frameworks are predominantly limited to digital or simulated environments and confined to narrowly focused knowledge domain, constraining their applicability to complex engineering tasks that require the design of physical embodiment, cross-disciplinary integration, and constraint-aware reasoning. This work proposes a multi-agent autonomous mechatronics design framework, integrating expertise across mechanical design, optimization, electronics, and software engineering to autonomously generate functional prototypes with minimal direct human design input. Operating primarily through a language-driven workflow, the framework incorporates structured human feedback to ensure robust performance under real-world constraints. To validate its capabilities, the framework is applied to a real-world challenge involving autonomous water-quality monitoring and sampling, where traditional methods are labor-intensive and ecologically disruptive. Leveraging the proposed system, a fully functional autonomous vessel was developed with optimized propulsion, cost-effective electronics, and advanced control. The design process was carried out by specialized agents, including a high-level planning agent responsible for problem abstraction and dedicated agents for structural, electronics, control, and software development. This approach demonstrates the potential of LLM-based multi-agent systems to automate real-world engineering workflows and reduce reliance on extensive domain expertise.

Xiang Liu, Penglei Sun, Shuyan Chen et al.

The rapid advancement of perovskite solar cells (PSCs) has led to an exponential growth in research publications, creating an urgent need for efficient knowledge management and reasoning systems in this domain. We present a comprehensive knowledge-enhanced system for PSCs that integrates three key components. First, we develop Perovskite-KG, a domain-specific knowledge graph constructed from 1,517 research papers, containing 23,789 entities and 22,272 relationships. Second, we create two complementary datasets: Perovskite-Chat, comprising 55,101 high-quality question-answer pairs generated through a novel multi-agent framework, and Perovskite-Reasoning, containing 2,217 carefully curated materials science problems. Third, we introduce two specialized large language models: Perovskite-Chat-LLM for domain-specific knowledge assistance and Perovskite-Reasoning-LLM for scientific reasoning tasks. Experimental results demonstrate that our system significantly outperforms existing models in both domain-specific knowledge retrieval and scientific reasoning tasks, providing researchers with effective tools for literature review, experimental design, and complex problem-solving in PSC research.

Qingfa Xiao, Jiachuan Wang, Haoyang Li et al.

Recent advances in large language models (LLMs) have showcased exceptional performance in long-context tasks, while facing significant inference efficiency challenges with limited GPU memory. Existing solutions first proposed the sliding-window approach to accumulate a set of historical \textbf{key-value} (KV) pairs for reuse, then further improvements selectively retain its subsets at each step. However, due to the sparse attention distribution across a long context, it is hard to identify and recall relevant KV pairs, as the attention is distracted by massive candidate pairs. Additionally, we found it promising to select representative tokens as probe-Query in each sliding window to effectively represent the entire context, which is an approach overlooked by existing methods. Thus, we propose \textbf{ActQKV}, a training-free, \textbf{Act}ivation-aware approach that dynamically determines probe-\textbf{Q}uery and leverages it to retrieve the relevant \textbf{KV} pairs for inference. Specifically, ActQKV monitors a token-level indicator, Activation Bias, within each context window, enabling the proper construction of probe-Query for retrieval at pre-filling stage. To accurately recall the relevant KV pairs and minimize the irrelevant ones, we design a dynamic KV cut-off mechanism guided by information density across layers at the decoding stage. Experiments on the Long-Bench and $\infty$ Benchmarks demonstrate its state-of-the-art performance with competitive inference quality and resource efficiency.

Siyi Liu, Yujia Zheng, Yongqi Zhang

The application of machine learning on tabular data in specialized domains is severely limited by data scarcity. While generative models offer a solution, traditional methods falter in low-data regimes, and recent Large Language Models (LLMs) often ignore the explicit dependency structure of tabular data, leading to low-fidelity synthetics. To address these limitations, we introduce StructSynth, a novel framework that integrates the generative power of LLMs with robust structural control. StructSynth employs a two-stage architecture. First, it performs explicit structure discovery to learn a Directed Acyclic Graph (DAG) from the available data. Second, this learned structure serves as a high-fidelity blueprint to steer the LLM's generation process, forcing it to adhere to the learned feature dependencies and thereby ensuring the generated data respects the underlying structure by design. Our extensive experiments demonstrate that StructSynth produces synthetic data with significantly higher structural integrity and downstream utility than state-of-the-art methods. It proves especially effective in challenging low-data scenarios, successfully navigating the trade-off between privacy preservation and statistical fidelity.

Guangyi Liu, Yongqi Zhang, Xunyuan Liu et al.

Drug-drug interaction (DDI) prediction is critical for treatment safety. While large language models (LLMs) show promise in pharmaceutical tasks, their effectiveness in DDI prediction remains challenging. Inspired by the well-established clinical practice where physicians routinely reference similar historical cases to guide their decisions through case-based reasoning (CBR), we propose CBR-DDI, a novel framework that distills pharmacological principles from historical cases to improve LLM reasoning for DDI tasks. CBR-DDI constructs a knowledge repository by leveraging LLMs to extract pharmacological insights and graph neural networks (GNNs) to model drug associations. A hybrid retrieval mechanism and dual-layer knowledge-enhanced prompting allow LLMs to effectively retrieve and reuse relevant cases. We further introduce a representative sampling strategy for dynamic case refinement. Extensive experiments demonstrate that CBR-DDI achieves state-of-the-art performance, with a significant 28.7% accuracy improvement over both popular LLMs and CBR baseline, while maintaining high interpretability and flexibility.

Quanming Yao, Yongqi Zhang, Yaqing Wang et al.

The brute-force scaleup of training datasets, learnable parameters and computation power, has become a prevalent strategy for developing more robust learning models. However, due to bottlenecks in data, computation, and trust, the sustainability of this strategy is a serious concern. In this paper, we attempt to address this issue in a parsimonious manner (i.e., achieving greater potential with simpler models). The key is to drive models using domain-specific knowledge, such as symbols, logic, and formulas, instead of purely relying on scaleup. This approach allows us to build a framework that uses this knowledge as "building blocks" to achieve parsimony in model design, training, and interpretation. Empirical results show that our methods surpass those that typically follow the scaling law. We also demonstrate our framework in AI for science, specifically in the problem of drug-drug interaction prediction. We hope our research can foster more diverse technical roadmaps in the era of foundation models.

Fuda Ye, Shuangyin Li, Yongqi Zhang et al.

Retrieval augmented generation (RAG) has been applied in many scenarios to augment large language models (LLMs) with external documents provided by retrievers. However, a semantic gap exists between LLMs and retrievers due to differences in their training objectives and architectures. This misalignment forces LLMs to passively accept the documents provided by the retrievers, leading to incomprehension in the generation process, where the LLMs are burdened with the task of distinguishing these documents using their inherent knowledge. This paper proposes R$^2$AG, a novel enhanced RAG framework to fill this gap by incorporating Retrieval information into Retrieval Augmented Generation. Specifically, R$^2$AG utilizes the nuanced features from the retrievers and employs a R$^2$-Former to capture retrieval information. Then, a retrieval-aware prompting strategy is designed to integrate retrieval information into LLMs' generation. Notably, R$^2$AG suits low-source scenarios where LLMs and retrievers are frozen. Extensive experiments across five datasets validate the effectiveness, robustness, and efficiency of R$^2$AG. Our analysis reveals that retrieval information serves as an anchor to aid LLMs in the generation process, thereby filling the semantic gap.

Guangyi Liu, Yongqi Zhang, Yong Li et al.

Large Language Models (LLMs) excel at intuitive, implicit reasoning. Guiding LLMs to construct thought chains can enhance their deliberate reasoning abilities, but also faces challenges such as hallucination. Knowledge Graphs (KGs) can provide explicit structured knowledge for LLMs to alleviate these issues. However, existing KG-enhanced methods often overlook explicit graph learning, making it challenging to efficiently provide precise reasoning chains for LLMs. Following dual-process theory, we propose Dual-Reasoning (DualR), a novel framework that integrates an external system based on Graph Neural Network (GNN) for explicit reasoning on KGs, complementing the implicit reasoning of LLMs through externalized reasoning chains. DualR designs an LLM-empowered GNN module for explicit learning on KGs, efficiently extracting high-quality reasoning chains. These reasoning chains are then refined to a knowledge-enhanced multiple-choice prompt, guiding a frozen LLM to reason thoughtfully for final answer determination. Extensive experiments on three benchmark KGQA datasets demonstrate that DualR achieves state-of-the-art performance while maintaining high efficiency and interpretability.

Yongqi Zhang, Quanming Yao

Reasoning on the knowledge graph (KG) aims to infer new facts from existing ones. Methods based on the relational path have shown strong, interpretable, and transferable reasoning ability. However, paths are naturally limited in capturing local evidence in graphs. In this paper, we introduce a novel relational structure, i.e., relational directed graph (r-digraph), which is composed of overlapped relational paths, to capture the KG's local evidence. Since the r- digraphs are more complex than paths, how to efficiently construct and effectively learn from them are challenging. Directly encoding the r-digraphs cannot scale well and capturing query-dependent information is hard in r-digraphs. We propose a variant of graph neural network, i.e., RED-GNN, to address the above challenges. Specifically, RED-GNN makes use of dynamic programming to recursively encodes multiple r-digraphs with shared edges, and utilizes a query-dependent attention mechanism to select the strongly correlated edges. We demonstrate that RED-GNN is not only efficient but also can achieve significant performance gains in both inductive and transductive reasoning tasks over existing methods. Besides, the learned attention weights in RED-GNN can exhibit interpretable evidence for KG reasoning.

Yongqi Zhang, Quanming Yao, James Tin-Yau Kwok

Learning embeddings for entities and relations in knowledge graph (KG) have benefited many downstream tasks. In recent years, scoring functions, the crux of KG learning, have been human-designed to measure the plausibility of triples and capture different kinds of relations in KGs. However, as relations exhibit intricate patterns that are hard to infer before training, none of them consistently perform the best on benchmark tasks. In this paper, inspired by the recent success of automated machine learning (AutoML), we search bilinear scoring functions for different KG tasks through the AutoML techniques. However, it is non-trivial to explore domain-specific information here. We first set up a search space for AutoBLM by analyzing existing scoring functions. Then, we propose a progressive algorithm (AutoBLM) and an evolutionary algorithm (AutoBLM+), which are further accelerated by filter and predictor to deal with the domain-specific properties for KG learning. Finally, we perform extensive experiments on benchmarks in KG completion, multi-hop query, and entity classification tasks. Empirical results show that the searched scoring functions are KG dependent, new to the literature, and outperform the existing scoring functions. AutoBLM+ is better than AutoBLM as the evolutionary algorithm can flexibly explore better structures in the same budget.

Shimin Di, Quanming Yao, Yongqi Zhang et al.

The scoring function, which measures the plausibility of triplets in knowledge graphs (KGs), is the key to ensure the excellent performance of KG embedding, and its design is also an important problem in the literature. Automated machine learning (AutoML) techniques have recently been introduced into KG to design task-aware scoring functions, which achieve state-of-the-art performance in KG embedding. However, the effectiveness of searched scoring functions is still not as good as desired. In this paper, observing that existing scoring functions can exhibit distinct performance on different semantic patterns, we are motivated to explore such semantics by searching relation-aware scoring functions. But the relation-aware search requires a much larger search space than the previous one. Hence, we propose to encode the space as a supernet and propose an efficient alternative minimization algorithm to search through the supernet in a one-shot manner. Finally, experimental results on benchmark datasets demonstrate that the proposed method can efficiently search relation-aware scoring functions, and achieve better embedding performance than state-of-the-art methods.

Yongqi Zhang, Hui Zhang, Quanming Yao et al.

Since convolutional neural networks (CNNs) can easily overfit noisy labels, which are ubiquitous in visual classification tasks, it has been a great challenge to train CNNs against them robustly. Various methods have been proposed for this challenge. However, none of them pay attention to the difference between representation and classifier learning of CNNs. Thus, inspired by the observation that classifier is more robust to noisy labels while representation is much more fragile, and by the recent advances of self-supervised representation learning (SSRL) technologies, we design a new method, i.e., CS$^3$NL, to obtain representation by SSRL without labels and train the classifier directly with noisy labels. Extensive experiments are performed on both synthetic and real benchmark datasets. Results demonstrate that the proposed method can beat the state-of-the-art ones by a large margin, especially under a high noisy level.

Yongqi Zhang, Quanming Yao, Lei Chen

Negative sampling, which samples negative triplets from non-observed ones in knowledge graph (KG), is an essential step in KG embedding. Recently, generative adversarial network (GAN), has been introduced in negative sampling. By sampling negative triplets with large gradients, these methods avoid the problem of vanishing gradient and thus obtain better performance. However, they make the original model more complex and harder to train. In this paper, motivated by the observation that negative triplets with large gradients are important but rare, we propose to directly keep track of them with the cache. In this way, our method acts as a "distilled" version of previous GAN-based methods, which does not waste training time on additional parameters to fit the full distribution of negative triplets. However, how to sample from and update the cache are two critical questions. We propose to solve these issues by automated machine learning techniques. The automated version also covers GAN-based methods as special cases. Theoretical explanation of NSCaching is also provided, justifying the superior over fixed sampling scheme. Besides, we further extend NSCaching with skip-gram model for graph embedding. Finally, extensive experiments show that our method can gain significant improvements on various KG embedding models and the skip-gram model, and outperforms the state-of-the-art negative sampling methods.

Yongqi Zhang, Quanming Yao, Lei Chen

Knowledge graph (KG) embedding is well-known in learning representations of KGs. Many models have been proposed to learn the interactions between entities and relations of the triplets. However, long-term information among multiple triplets is also important to KG. In this work, based on the relational paths, which are composed of a sequence of triplets, we define the Interstellar as a recurrent neural architecture search problem for the short-term and long-term information along the paths. First, we analyze the difficulty of using a unified model to work as the Interstellar. Then, we propose to search for recurrent architecture as the Interstellar for different KG tasks. A case study on synthetic data illustrates the importance of the defined search problem. Experiments on real datasets demonstrate the effectiveness of the searched models and the efficiency of the proposed hybrid-search algorithm.

Yongqi Zhang, Quanming Yao, Wenyuan Dai et al.

Scoring functions (SFs), which measure the plausibility of triplets in knowledge graph (KG), have become the crux of KG embedding. Lots of SFs, which target at capturing different kinds of relations in KGs, have been designed by humans in recent years. However, as relations can exhibit complex patterns that are hard to infer before training, none of them can consistently perform better than others on existing benchmark data sets. In this paper, inspired by the recent success of automated machine learning (AutoML), we propose to automatically design SFs (AutoSF) for distinct KGs by the AutoML techniques. However, it is non-trivial to explore domain-specific information here to make AutoSF efficient and effective. We firstly identify a unified representation over popularly used SFs, which helps to set up a search space for AutoSF. Then, we propose a greedy algorithm to search in such a space efficiently. The algorithm is further sped up by a filter and a predictor, which can avoid repeatedly training SFs with same expressive ability and help removing bad candidates during the search before model training. Finally, we perform extensive experiments on benchmark data sets. Results on link prediction and triplets classification show that the searched SFs by AutoSF, are KG dependent, new to the literature, and outperform the state-of-the-art SFs designed by humans.

Yongqi Zhang, Quanming Yao, Yingxia Shao et al.

Knowledge Graph (KG) embedding is a fundamental problem in data mining research with many real-world applications. It aims to encode the entities and relations in the graph into low dimensional vector space, which can be used for subsequent algorithms. Negative sampling, which samples negative triplets from non-observed ones in the training data, is an important step in KG embedding. Recently, generative adversarial network (GAN), has been introduced in negative sampling. By sampling negative triplets with large scores, these methods avoid the problem of vanishing gradient and thus obtain better performance. However, using GAN makes the original model more complex and hard to train, where reinforcement learning must be used. In this paper, motivated by the observation that negative triplets with large scores are important but rare, we propose to directly keep track of them with the cache. However, how to sample from and update the cache are two important questions. We carefully design the solutions, which are not only efficient but also achieve a good balance between exploration and exploitation. In this way, our method acts as a "distilled" version of previous GA-based methods, which does not waste training time on additional parameters to fit the full distribution of negative triplets. The extensive experiments show that our method can gain significant improvement in various KG embedding models, and outperform the state-of-the-art negative sampling methods based on GAN.

Zhenqian Shen, Yongqi Zhang, Lanning Wei et al.

Machine learning (ML) methods have been developing rapidly, but configuring and selecting proper methods to achieve a desired performance is increasingly difficult and tedious. To address this challenge, automated machine learning (AutoML) has emerged, which aims to generate satisfactory ML configurations for given tasks in a data-driven way. In this paper, we provide a comprehensive survey on this topic. We begin with the formal definition of AutoML and then introduce its principles, including the bi-level learning objective, the learning strategy, and the theoretical interpretation. Then, we summarize the AutoML practices by setting up the taxonomy of existing works based on three main factors: the search space, the search algorithm, and the evaluation strategy. Each category is also explained with the representative methods. Then, we illustrate the principles and practices with exemplary applications from configuring ML pipeline, one-shot neural architecture search, and integration with foundation models. Finally, we highlight the emerging directions of AutoML and conclude the survey.

Yongqi Zhang

Unsupervised image-to-image translation aims at learning the relationship between samples from two image domains without supervised pair information. The relationship between two domain images can be one-to-one, one-to-many or many-to-many. In this paper, we study the one-to-many unsupervised image translation problem in which an input sample from one domain can correspond to multiple samples in the other domain. To learn the complex relationship between the two domains, we introduce an additional variable to control the variations in our one-to-many mapping. A generative model with an XO-structure, called the XOGAN, is proposed to learn the cross domain relationship among the two domains and the ad- ditional variables. Not only can we learn to translate between the two image domains, we can also handle the translated images with additional variations. Experiments are performed on unpaired image generation tasks, including edges-to-objects translation and facial image translation. We show that the proposed XOGAN model can generate plausible images and control variations, such as color and texture, of the generated images. Moreover, while state-of-the-art unpaired image generation algorithms tend to generate images with monotonous colors, XOGAN can generate more diverse results.