Junwei Su

Jingqi Zhou, Sheng Wang, Dezhao Deng et al.

LLM-powered agentic systems excel at complex long-horizon tasks, but remain constrained by static configurations fixed before execution. Such rigidity forces a trade-off between domain-specific performance and cross-task generalization: strong priors and compact tool spaces aid specialization but weaken transfer, while task-agnostic workflows and broad action spaces expand coverage but dilute guidance. Existing pre-execution optimization, planner-worker orchestration, and configuration patching fall short of resolving this tension, as they decouple adaptation from execution, causing information loss, fragmented optimization, and ambiguous credit assignment. We propose ToolSelf, a tool-driven runtime self-reconfiguration paradigm that abstracts configuration updates as a standardized tool interface and unifies execution and adaptation within one policy's action space. The execution agent can dynamically update sub-goals, strategies, toolboxes, context, and context-management modes based on task progress and feedback. We further introduce Configuration-Aware Two-stage Training (CAT), which combines rejection sampling fine-tuning with trajectory-level KTO reinforcement learning to internalize self-reconfiguration. Across diverse benchmarks, zero-shot ToolSelf rivals task-specialized agents; after CAT training, ToolSelf gains 28.8 points over the static-configuration baseline on average, illuminating a path toward emergent adaptivity that obviates manually injected guidance.

Mengfan Liu, Da Zheng, Junwei Su et al.

Despite the strong reasoning capabilities of large language models (LLMs), optimizing the execution efficiency of tensor programs remains challenging due to the need for precise, composable transformation decisions. Recent LLM-guided approaches frame tensor program optimization as an iterative decision process, but existing datasets provide only end-to-end optimized program pairs using token-inefficient representations, lacking verifiable step-level supervision and interpretability. As a result, LLMs struggle to make reliable single-step decisions in large combinatorial optimization spaces. We introduce Step-TP, a post-training dataset for tensor program optimization that provides grounded, atomic, step-level supervision with structured chain-of-thought (CoT) reasoning. Step-TP forms a closed reasoning loop over intermediate program states, enabling reliable multi-step optimization rather than outcome imitation. Its design is guided by four principles: (i) a token-efficient, verifiable intermediate representation (IR) that deterministically lowers to TVM TIR; (ii) atomic and composable optimization strategies that decompose complex trajectories into interpretable single-step decisions; (iii) structured CoT supervision coupled with explicit IR-to-IR state transitions; and (iv) strategy filtering to balance coverage while preventing shortcut exploitation. The dataset and implementation are available at a GitHub link, https://github.com/LIUMENGFAN-gif/StepTP.

Hanpeng Hu, Junwei Su, Juntao Zhao et al.

Deep Neural Networks (DNNs) have shown excellent performance in a wide range of machine learning applications. Knowing the latency of running a DNN model or tensor program on a specific device is useful in various tasks, such as DNN graph- or tensor-level optimization and device selection. Considering the large space of DNN models and devices that impede direct profiling of all combinations, recent efforts focus on building a predictor to model the performance of DNN models on different devices. However, none of the existing attempts have achieved a cost model that can accurately predict the performance of various tensor programs while supporting both training and inference accelerators. We propose CDMPP, an efficient tensor program latency prediction framework for both cross-model and cross-device prediction. We design an informative but efficient representation of tensor programs, called compact ASTs, and a pre-order-based positional encoding method, to capture the internal structure of tensor programs. We develop a domain-adaption-inspired method to learn domain-invariant representations and devise a KMeans-based sampling algorithm, for the predictor to learn from different domains (i.e., different DNN operators and devices). Our extensive experiments on a diverse range of DNN models and devices demonstrate that CDMPP significantly outperforms state-of-the-art baselines with 14.03% and 10.85% prediction error for cross-model and cross-device prediction, respectively, and one order of magnitude higher training efficiency. The implementation and the expanded dataset are available at https://github.com/joapolarbear/cdmpp.

Junwei Su, Difan Zou, Chuan Wu

Continual learning seeks to empower models to progressively acquire information from a sequence of tasks. This approach is crucial for many real-world systems, which are dynamic and evolve over time. Recent research has witnessed a surge in the exploration of Graph Neural Networks (GNN) in Node-wise Graph Continual Learning (NGCL), a practical yet challenging paradigm involving the continual training of a GNN on node-related tasks. Despite recent advancements in continual learning strategies for GNNs in NGCL, a thorough theoretical understanding, especially regarding its learnability, is lacking. Learnability concerns the existence of a learning algorithm that can produce a good candidate model from the hypothesis/weight space, which is crucial for model selection in NGCL development. This paper introduces the first theoretical exploration of the learnability of GNN in NGCL, revealing that learnability is heavily influenced by structural shifts due to the interconnected nature of graph data. Specifically, GNNs may not be viable for NGCL under significant structural changes, emphasizing the need to manage structural shifts. To mitigate the impact of structural shifts, we propose a novel experience replay method termed Structure-Evolution-Aware Experience Replay (SEA-ER). SEA-ER features an innovative experience selection strategy that capitalizes on the topological awareness of GNNs, alongside a unique replay strategy that employs structural alignment to effectively counter catastrophic forgetting and diminish the impact of structural shifts on GNNs in NGCL. Our extensive experiments validate our theoretical insights and the effectiveness of SEA-ER.

Mengfan Liu, Da Zheng, Junwei Su et al.

Full-graph and mini-batch Graph Neural Network (GNN) training approaches have distinct system design demands, making it crucial to choose the appropriate approach to develop. A core challenge in comparing these two GNN training approaches lies in characterizing their model performance (i.e., convergence and generalization) and computational efficiency. While a batch size has been an effective lens in analyzing such behaviors in deep neural networks (DNNs), GNNs extend this lens by introducing a fan-out size, as full-graph training can be viewed as mini-batch training with the largest possible batch size and fan-out size. However, the impact of the batch and fan-out size for GNNs remains insufficiently explored. To this end, this paper systematically compares full-graph vs. mini-batch training of GNNs through empirical and theoretical analyses from the view points of the batch size and fan-out size. Our key contributions include: 1) We provide a novel generalization analysis using the Wasserstein distance to study the impact of the graph structure, especially the fan-out size. 2) We uncover the non-isotropic effects of the batch size and the fan-out size in GNN convergence and generalization, providing practical guidance for tuning these hyperparameters under resource constraints. Finally, full-graph training does not always yield better model performance or computational efficiency than well-tuned smaller mini-batch settings. The implementation can be found in the github link: https://github.com/LIUMENGFAN-gif/GNN_fullgraph_minibatch_training.

Haofeng Xu, Junwei Su, Yukun Tian et al.

Asynchronous execution is essential for scaling reinforcement learning (RL) to modern large model workloads, including large language models and AI agents, but it can fundamentally alter RL optimization behavior. While prior work on asynchronous RL focuses on training throughput and distributional correction, we show that naively applying asynchrony to policy-gradient updates can induce qualitatively different training dynamics and lead to severe training instability. Through systematic empirical and theoretical analysis, we identify a key signature of this instability: asynchronous training exhibits persistently high cosine similarity between consecutive policy gradients, in contrast to the near-orthogonal updates observed under synchronized training. This stale-aligned gradient effect amplifies correlated updates and increases the risk of overshooting and divergence. Motivated by this observation, we propose GRADIENT ALIGNMENT CONTROL(GAC), a simple dynamics-aware stabilization method that regulates asynchronous RL progress along stale-aligned directions via gradient projection. We establish convergence guarantees under bounded staleness and demonstrate empirically that GAC recovers stable, on-policy training dynamics and matches synchronized baselines even at high staleness.

Lake Yang, Junwei Su, Jingfeng Zeng et al.

Herding -- where agents align their behaviors and act collectively -- is a central driver of market fragility and systemic risk. Existing approaches to quantify herding rely on price-correlation statistics, which inherently lag because they only detect coordination after it has already moved realised returns. We propose GeomHerd, a forward-looking geometric framework that bypasses this observability lag by quantifying coordination directly on upstream agent-interaction graphs. To generate these graphs, we treat a heterogeneous LLM-driven multi-agent simulator -- each financial trader instantiated by a persona-conditioned LLM call -- as a forecastable world, and evaluate the geometric pipeline on the Cividino--Sornette continuous-spin agent-based substrate as our headline financial testbed. By tracking the discrete Ollivier--Ricci curvature of these action graphs, GeomHerd captures the structural topology of emerging coordination. Theoretically, we establish a mean-field bridge mapping our graph-theoretic metric to CSAD, the classical macroscopic herding statistic, linking GeomHerd to downstream price-dispersion measurement. Empirically, GeomHerd anticipates herding long before aggregate market baselines: on the continuous-spin substrate, our primary detector fires a median of 272 steps before order-parameter onset; a contagion detector ($β_{-}$) recalls 65% of critical trajectories 318 steps early; and on co-firing trajectories the agent-graph signal precedes price-correlation-graph baselines by 40 steps. As a complementary indicator, the effective vocabulary of agent actions contracts during cascades. The geometric signature transfers out-of-domain to the Vicsek self-driven-particle model, and a curvature-conditioned forecasting head reduces cascade-window log-return MAE over detector-conditioned and price-only baselines.

Junwei Su, Chuan Wu

Reinforcement Learning (RL) has emerged as a crucial method for training or fine-tuning large language models (LLMs), enabling adaptive, task-specific optimizations through interactive feedback. Multi-Agent Reinforcement Learning (MARL), in particular, offers a promising avenue by decomposing complex tasks into specialized subtasks learned by distinct interacting agents, potentially enhancing the ability and efficiency of LLM systems. However, theoretical insights regarding when and why MARL outperforms Single-Agent RL (SARL) remain limited, creating uncertainty in selecting the appropriate RL framework. In this paper, we address this critical gap by rigorously analyzing the comparative sample efficiency of MARL and SARL within the context of LLM. Leveraging the Probably Approximately Correct (PAC) framework, we formally define SARL and MARL setups for LLMs, derive explicit sample complexity bounds, and systematically characterize how task decomposition and alignment influence learning efficiency. Our results demonstrate that MARL improves sample complexity when tasks naturally decompose into independent subtasks, whereas dependent subtasks diminish MARL's comparative advantage. Additionally, we introduce and analyze the concept of task alignment, quantifying the trade-offs when enforcing independent task decomposition despite potential misalignments. These theoretical insights clarify empirical inconsistencies and provide practical criteria for deploying MARL strategies effectively in complex LLM scenarios.

Junwei Su

Graph Neural Networks(GNNs) are a family of neural models tailored for graph-structure data and have shown superior performance in learning representations for graph-structured data. However, training GNNs on large graphs remains challenging and a promising direction is distributed GNN training, which is to partition the input graph and distribute the workload across multiple machines. The key bottleneck of the existing distributed GNNs training framework is the across-machine communication induced by the dependency on the graph data and aggregation operator of GNNs. In this paper, we study the communication complexity during distributed GNNs training and propose a simple lossless communication reduction method, termed the Aggregation before Communication (ABC) method. ABC method exploits the permutation-invariant property of the GNNs layer and leads to a paradigm where vertex-cut is proved to admit a superior communication performance than the currently popular paradigm (edge-cut). In addition, we show that the new partition paradigm is particularly ideal in the case of dynamic graphs where it is infeasible to control the edge placement due to the unknown stochastic of the graph-changing process.

Junwei Su, Difan Zou, Zijun Zhang et al.

Incremental learning is a machine learning approach that involves training a model on a sequence of tasks, rather than all tasks at once. This ability to learn incrementally from a stream of tasks is crucial for many real-world applications. However, incremental learning is a challenging problem on graph-structured data, as many graph-related problems involve prediction tasks for each individual node, known as Node-wise Graph Incremental Learning (NGIL). This introduces non-independent and non-identically distributed characteristics in the sample data generation process, making it difficult to maintain the performance of the model as new tasks are added. In this paper, we focus on the inductive NGIL problem, which accounts for the evolution of graph structure (structural shift) induced by emerging tasks. We provide a formal formulation and analysis of the problem, and propose a novel regularization-based technique called Structural-Shift-Risk-Mitigation (SSRM) to mitigate the impact of the structural shift on catastrophic forgetting of the inductive NGIL problem. We show that the structural shift can lead to a shift in the input distribution for the existing tasks, and further lead to an increased risk of catastrophic forgetting. Through comprehensive empirical studies with several benchmark datasets, we demonstrate that our proposed method, Structural-Shift-Risk-Mitigation (SSRM), is flexible and easy to adapt to improve the performance of state-of-the-art GNN incremental learning frameworks in the inductive setting.

Guangming Sheng, Junwei Su, Chao Huang et al.

Memory-based Temporal Graph Neural Networks (MTGNNs) are a class of temporal graph neural networks that utilize a node memory module to capture and retain long-term temporal dependencies, leading to superior performance compared to memory-less counterparts. However, the iterative reading and updating process of the memory module in MTGNNs to obtain up-to-date information needs to follow the temporal dependencies. This introduces significant overhead and limits training throughput. Existing optimizations for static GNNs are not directly applicable to MTGNNs due to differences in training paradigm, model architecture, and the absence of a memory module. Moreover, they do not effectively address the challenges posed by temporal dependencies, making them ineffective for MTGNN training. In this paper, we propose MSPipe, a general and efficient framework for MTGNNs that maximizes training throughput while maintaining model accuracy. Our design addresses the unique challenges associated with fetching and updating node memory states in MTGNNs by integrating staleness into the memory module. However, simply introducing a predefined staleness bound in the memory module to break temporal dependencies may lead to suboptimal performance and lack of generalizability across different models and datasets. To solve this, we introduce an online pipeline scheduling algorithm in MSPipe that strategically breaks temporal dependencies with minimal staleness and delays memory fetching to obtain fresher memory states. Moreover, we design a staleness mitigation mechanism to enhance training convergence and model accuracy. We provide convergence analysis and prove that MSPipe maintains the same convergence rate as vanilla sample-based GNN training. Experimental results show that MSPipe achieves up to 2.45x speed-up without sacrificing accuracy, making it a promising solution for efficient MTGNN training.

Junwei Su, Difan Zou, Chuan Wu

Memory-based Dynamic Graph Neural Networks (MDGNNs) are a family of dynamic graph neural networks that leverage a memory module to extract, distill, and memorize long-term temporal dependencies, leading to superior performance compared to memory-less counterparts. However, training MDGNNs faces the challenge of handling entangled temporal and structural dependencies, requiring sequential and chronological processing of data sequences to capture accurate temporal patterns. During the batch training, the temporal data points within the same batch will be processed in parallel, while their temporal dependencies are neglected. This issue is referred to as temporal discontinuity and restricts the effective temporal batch size, limiting data parallelism and reducing MDGNNs' flexibility in industrial applications. This paper studies the efficient training of MDGNNs at scale, focusing on the temporal discontinuity in training MDGNNs with large temporal batch sizes. We first conduct a theoretical study on the impact of temporal batch size on the convergence of MDGNN training. Based on the analysis, we propose PRES, an iterative prediction-correction scheme combined with a memory coherence learning objective to mitigate the effect of temporal discontinuity, enabling MDGNNs to be trained with significantly larger temporal batches without sacrificing generalization performance. Experimental results demonstrate that our approach enables up to a 4x larger temporal batch (3.4x speed-up) during MDGNN training.

Da Zheng, Lun Du, Junwei Su et al.

Problem-solving has been a fundamental driver of human progress in numerous domains. With advancements in artificial intelligence, Large Language Models (LLMs) have emerged as powerful tools capable of tackling complex problems across diverse domains. Unlike traditional computational systems, LLMs combine raw computational power with an approximation of human reasoning, allowing them to generate solutions, make inferences, and even leverage external computational tools. However, applying LLMs to real-world problem-solving presents significant challenges, including multi-step reasoning, domain knowledge integration, and result verification. This survey explores the capabilities and limitations of LLMs in complex problem-solving, examining techniques including Chain-of-Thought (CoT) reasoning, knowledge augmentation, and various LLM-based and tool-based verification techniques. Additionally, we highlight domain-specific challenges in various domains, such as software engineering, mathematical reasoning and proving, data analysis and modeling, and scientific research. The paper further discusses the fundamental limitations of the current LLM solutions and the future directions of LLM-based complex problems solving from the perspective of multi-step reasoning, domain knowledge integration and result verification.

Junwei Su, Chuan Wu

Many computer vision and machine learning problems are modelled as learning tasks on graphs where graph neural networks GNNs have emerged as a dominant tool for learning representations of graph structured data A key feature of GNNs is their use of graph structures as input enabling them to exploit the graphs inherent topological properties known as the topology awareness of GNNs Despite the empirical successes of GNNs the influence of topology awareness on generalization performance remains unexplored, particularly for node level tasks that diverge from the assumption of data being independent and identically distributed IID The precise definition and characterization of the topology awareness of GNNs especially concerning different topological features are still unclear This paper introduces a comprehensive framework to characterize the topology awareness of GNNs across any topological feature Using this framework we investigate the effects of topology awareness on GNN generalization performance Contrary to the prevailing belief that enhancing the topology awareness of GNNs is always advantageous our analysis reveals a critical insight improving the topology awareness of GNNs may inadvertently lead to unfair generalization across structural groups which might not be desired in some scenarios Additionally we conduct a case study using the intrinsic graph metric the shortest path distance on various benchmark datasets The empirical results of this case study confirm our theoretical insights Moreover we demonstrate the practical applicability of our framework by using it to tackle the cold start problem in graph active learning

Junwei Su, Shan Wu

Temporal Graph Neural Networks (TGNNs) are a family of graph neural networks designed to model and learn dynamic information from temporal graphs. Given their substantial empirical success, there is an escalating interest in TGNNs within the research community. However, the majority of these efforts have been channelled towards algorithm and system design, with the evaluation metrics receiving comparatively less attention. Effective evaluation metrics are crucial for providing detailed performance insights, particularly in the temporal domain. This paper investigates the commonly used evaluation metrics for TGNNs and illustrates the failure mechanisms of these metrics in capturing essential temporal structures in the predictive behaviour of TGNNs. We provide a mathematical formulation of existing performance metrics and utilize an instance-based study to underscore their inadequacies in identifying volatility clustering (the occurrence of emerging errors within a brief interval). This phenomenon has profound implications for both algorithm and system design in the temporal domain. To address this deficiency, we introduce a new volatility-aware evaluation metric (termed volatility cluster statistics), designed for a more refined analysis of model temporal performance. Additionally, we demonstrate how this metric can serve as a temporal-volatility-aware training objective to alleviate the clustering of temporal errors. Through comprehensive experiments on various TGNN models, we validate our analysis and the proposed approach. The empirical results offer revealing insights: 1) existing TGNNs are prone to making errors with volatility clustering, and 2) TGNNs with different mechanisms to capture temporal information exhibit distinct volatility clustering patterns. Our empirical findings demonstrate that our proposed training objective effectively reduces volatility clusters in error.

Junwei Su, Lingjun Mao, Chuan Wu

Many computer vision and machine learning problems are modelled as learning tasks on heterogeneous graphs, featuring a wide array of relations from diverse types of nodes and edges. Heterogeneous graph neural networks (HGNNs) stand out as a promising neural model class designed for heterogeneous graphs. Built on traditional GNNs, existing HGNNs employ different parameter spaces to model the varied relationships. However, the practical effectiveness of existing HGNNs is often limited to simple heterogeneous graphs with few relation types. This paper first highlights and demonstrates that the standard approach employed by existing HGNNs inevitably leads to parameter explosion and relation collapse, making HGNNs less effective or impractical for complex heterogeneous graphs with numerous relation types. To overcome this issue, we introduce a novel framework, Blend&Grind-HGNN (BG-HGNN), which effectively tackles the challenges by carefully integrating different relations into a unified feature space manageable by a single set of parameters. This results in a refined HGNN method that is more efficient and effective in learning from heterogeneous graphs, especially when the number of relations grows. Our empirical studies illustrate that BG-HGNN significantly surpasses existing HGNNs in terms of parameter efficiency (up to 28.96 $\times$), training throughput (up to 8.12 $\times$), and accuracy (up to 1.07 $\times$).

Dechen Zhang, Junwei Su, Difan Zou

The use of low-bit quantization has emerged as an indispensable technique for enabling the efficient training of large-scale models. Despite its widespread empirical success, a rigorous theoretical understanding of its impact on learning performance remains notably absent, even in the simplest linear regression setting. We present the first systematic theoretical study of this fundamental question, analyzing finite-step stochastic gradient descent (SGD) for high-dimensional linear regression under a comprehensive range of quantization targets: data, labels, parameters, activations, and gradients. Our novel analytical framework establishes precise algorithm-dependent and data-dependent excess risk bounds that characterize how different quantization affects learning: parameter, activation, and gradient quantization amplify noise during training; data quantization distorts the data spectrum; and data and label quantization introduce additional approximation and quantized error. Crucially, we prove that for multiplicative quantization (with input-dependent quantization step), this spectral distortion can be eliminated, and for additive quantization (with constant quantization step), a beneficial scaling effect with batch size emerges. Furthermore, for common polynomial-decay data spectra, we quantitatively compare the risks of multiplicative and additive quantization, drawing a parallel to the comparison between FP and integer quantization methods. Our theory provides a powerful lens to characterize how quantization shapes the learning dynamics of optimization algorithms, paving the way to further explore learning theory under practical hardware constraints.

Junwei Su, Shan Wu

Graph diffusion generative models (GDGMs) have emerged as powerful tools for generating high-quality graphs. However, their broader adoption faces challenges in \emph{scalability and size generalization}. GDGMs struggle to scale to large graphs due to their high memory requirements, as they typically operate in the full graph space, requiring the entire graph to be stored in memory during training and inference. This constraint limits their feasibility for large-scale real-world graphs. GDGMs also exhibit poor size generalization, with limited ability to generate graphs of sizes different from those in the training data, restricting their adaptability across diverse applications. To address these challenges, we propose the stochastic block graph diffusion (SBGD) model, which refines graph representations into a block graph space. This space incorporates structural priors based on real-world graph patterns, significantly reducing memory complexity and enabling scalability to large graphs. The block representation also improves size generalization by capturing fundamental graph structures. Empirical results show that SBGD achieves significant memory improvements (up to 6$\times$) while maintaining comparable or even superior graph generation performance relative to state-of-the-art methods. Furthermore, experiments demonstrate that SBGD better generalizes to unseen graph sizes. The significance of SBGD extends beyond being a scalable and effective GDGM; it also exemplifies the principle of modularization in generative modeling, offering a new avenue for exploring generative models by decomposing complex tasks into more manageable components.

Junwei Su, Chuan Wu

Score-based graph generative models (SGGMs) have proven effective in critical applications such as drug discovery and protein synthesis. However, their theoretical behavior, particularly regarding convergence, remains underexplored. Unlike common score-based generative models (SGMs), which are governed by a single stochastic differential equation (SDE), SGGMs involve a system of coupled SDEs. In SGGMs, the graph structure and node features are governed by separate but interdependent SDEs. This distinction makes existing convergence analyses from SGMs inapplicable for SGGMs. In this work, we present the first non-asymptotic convergence analysis for SGGMs, focusing on the convergence bound (the risk of generative error) across three key graph generation paradigms: (1) feature generation with a fixed graph structure, (2) graph structure generation with fixed node features, and (3) joint generation of both graph structure and node features. Our analysis reveals several unique factors specific to SGGMs (e.g., the topological properties of the graph structure) which affect the convergence bound. Additionally, we offer theoretical insights into the selection of hyperparameters (e.g., sampling steps and diffusion length) and advocate for techniques like normalization to improve convergence. To validate our theoretical findings, we conduct a controlled empirical study using synthetic graph models, and the results align with our theoretical predictions. This work deepens the theoretical understanding of SGGMs, demonstrates their applicability in critical domains, and provides practical guidance for designing effective models.

Junwei Su, Chuan Wu

This paper studies the interplay between learning algorithms and graph structure for graph neural networks (GNNs). Existing theoretical studies on the learning dynamics of GNNs primarily focus on the convergence rates of learning algorithms under the interpolation regime (noise-free) and offer only a crude connection between these dynamics and the actual graph structure (e.g., maximum degree). This paper aims to bridge this gap by investigating the excessive risk (generalization performance) of learning algorithms in GNNs within the generalization regime (with noise). Specifically, we extend the conventional settings from the learning theory literature to the context of GNNs and examine how graph structure influences the performance of learning algorithms such as stochastic gradient descent (SGD) and Ridge regression. Our study makes several key contributions toward understanding the interplay between graph structure and learning in GNNs. First, we derive the excess risk profiles of SGD and Ridge regression in GNNs and connect these profiles to the graph structure through spectral graph theory. With this established framework, we further explore how different graph structures (regular vs. power-law) impact the performance of these algorithms through comparative analysis. Additionally, we extend our analysis to multi-layer linear GNNs, revealing an increasing non-isotropic effect on the excess risk profile, thereby offering new insights into the over-smoothing issue in GNNs from the perspective of learning algorithms. Our empirical results align with our theoretical predictions, \emph{collectively showcasing a coupling relation among graph structure, GNNs and learning algorithms, and providing insights on GNN algorithm design and selection in practice.}

Junwei Su, Cheng Xin, Ao Shang et al.

This paper systematically reviews recent advances in artificial intelligence (AI), with a particular focus on machine learning (ML), across the entire drug discovery pipeline. Due to the inherent complexity, escalating costs, prolonged timelines, and high failure rates of traditional drug discovery methods, there is a critical need to comprehensively understand how AI/ML can be effectively integrated throughout the full process. Currently available literature reviews often narrowly focus on specific phases or methodologies, neglecting the dependence between key stages such as target identification, hit screening, and lead optimization. To bridge this gap, our review provides a detailed and holistic analysis of AI/ML applications across these core phases, highlighting significant methodological advances and their impacts at each stage. We further illustrate the practical impact of these techniques through an in-depth case study focused on hyperuricemia, gout arthritis, and hyperuricemic nephropathy, highlighting real-world successes in molecular target identification and therapeutic candidate discovery. Additionally, we discuss significant challenges facing AI/ML in drug discovery and outline promising future research directions. Ultimately, this review serves as an essential orientation for researchers aiming to leverage AI/ML to overcome existing bottlenecks and accelerate drug discovery.

Junwei Su, Difan Zou, Chuan Wu

Stochastic gradient descent (SGD) exhibits strong algorithmic regularization effects in practice and plays an important role in the generalization of modern machine learning. However, prior research has revealed instances where the generalization performance of SGD is worse than ridge regression due to uneven optimization along different dimensions. Preconditioning offers a natural solution to this issue by rebalancing optimization across different directions. Yet, the extent to which preconditioning can enhance the generalization performance of SGD and whether it can bridge the existing gap with ridge regression remains uncertain. In this paper, we study the generalization performance of SGD with preconditioning for the least squared problem. We make a comprehensive comparison between preconditioned SGD and (standard \& preconditioned) ridge regression. Our study makes several key contributions toward understanding and improving SGD with preconditioning. First, we establish excess risk bounds (generalization performance) for preconditioned SGD and ridge regression under an arbitrary preconditions matrix. Second, leveraging the excessive risk characterization of preconditioned SGD and ridge regression, we show that (through construction) there exists a simple preconditioned matrix that can make SGD comparable to (standard \& preconditioned) ridge regression. Finally, we show that our proposed preconditioning matrix is straightforward enough to allow robust estimation from finite samples while maintaining a theoretical improvement. Our empirical results align with our theoretical findings, collectively showcasing the enhanced regularization effect of preconditioned SGD.

Junwei Su, Shan Wu, Jinhui Li

In this study, we explore the synergy of deep learning and financial market applications, focusing on pair trading. This market-neutral strategy is integral to quantitative finance and is apt for advanced deep-learning techniques. A pivotal challenge in pair trading is discerning temporal correlations among entities, necessitating the integration of diverse data modalities. Addressing this, we introduce a novel framework, Multi-modal Temporal Relation Graph Learning (MTRGL). MTRGL combines time series data and discrete features into a temporal graph and employs a memory-based temporal graph neural network. This approach reframes temporal correlation identification as a temporal graph link prediction task, which has shown empirical success. Our experiments on real-world datasets confirm the superior performance of MTRGL, emphasizing its promise in refining automated pair trading strategies.

Xiaowei Xu, Xiangao Jiang, Chunlian Ma et al.

We found that the real time reverse transcription-polymerase chain reaction (RT-PCR) detection of viral RNA from sputum or nasopharyngeal swab has a relatively low positive rate in the early stage to determine COVID-19 (named by the World Health Organization). The manifestations of computed tomography (CT) imaging of COVID-19 had their own characteristics, which are different from other types of viral pneumonia, such as Influenza-A viral pneumonia. Therefore, clinical doctors call for another early diagnostic criteria for this new type of pneumonia as soon as possible.This study aimed to establish an early screening model to distinguish COVID-19 pneumonia from Influenza-A viral pneumonia and healthy cases with pulmonary CT images using deep learning techniques. The candidate infection regions were first segmented out using a 3-dimensional deep learning model from pulmonary CT image set. These separated images were then categorized into COVID-19, Influenza-A viral pneumonia and irrelevant to infection groups, together with the corresponding confidence scores using a location-attention classification model. Finally the infection type and total confidence score of this CT case were calculated with Noisy-or Bayesian function.The experiments result of benchmark dataset showed that the overall accuracy was 86.7 % from the perspective of CT cases as a whole.The deep learning models established in this study were effective for the early screening of COVID-19 patients and demonstrated to be a promising supplementary diagnostic method for frontline clinical doctors.