James Kwok

Zaifei Yang, Samuel Ping-Man Choi, James Kwok

Protein-protein interactions (PPIs) are essential for many biological processes. However, existing PPI prediction approaches suffer from two major limitations: they overlook the hierarchical organization of proteins, particularly meso-scale motifs that critically regulate PPIs, and fail to effectively integrate sequence, structure, and function modalities. To address these limitations, we propose MMM-PPI, a Hierarchical Motif-based Multi-Modal protein Encoder for PPI Prediction that constructs PPI embeddings in a bottom-up multi-modal manner across three scales. At the micro-scale, we encode three modal residue features; at the meso-scale, a novel multimodal motif encoder aggregates residues into spatially-informed motif embeddings; at the macro-scale, a multimodal protein encoder integrates motifs into protein embeddings by jointly modeling motif importance and inter-modal correlations. The pre-trained encoder can be used off-the-shelf for large-scale PPI prediction. Extensive experiments on multiple PPI datasets show that MMM-PPI outperforms state-of-the-art multi-label PPI prediction models, particularly under challenging data partitions and limited data scenarios. Codes are in https://github.com/yzf-code/MMM-PPI.

Zaifei Yang, Weiyu Chen, Yaqing Wang et al.

Structure-based drug design increasingly employs LLM agents to iteratively refine ligands against a target pocket, yet a viable ligand must satisfy two often-conflicting objectives -- binding affinity and druggability -- which single optimization steps rarely improve together. To quantify this difficulty, we introduce two diagnostic metrics: the first measures how often a single edit improves both objectives, and the second measures how often a gain on one objective comes with a loss on the other. Applying these diagnostics to current LLM-agent pipelines exposes a consistent failure mode: the agent performs molecular editing without knowing how the pocket-ligand complex responds to local modifications, thus rarely achieving joint improvement. Inspired by medicinal chemists, who probe the pocket-ligand complex with controlled analog edits before choosing an optimization direction, we propose \textbf{PROBE}, an optimization framework built around edit-response probing. PROBE first decomposes the ligand into editable sites and builds a pocket-specific \textbf{site map} that flags where joint gains are plausible, where the two objectives are likely in tension, and where liability substructures should be changed; it then performs controlled probe edits whose responses are distilled into an \textbf{EditManual}. Guided by the site map and EditManual, PROBE runs an iterative multi-agent loop in which an affinity agent, a druggability agent, and a co-optimization agent jointly produce edits. On the CrossDocked2020 benchmark, PROBE achieves state-of-the-art performance and substantially mitigates the failure modes exposed by our diagnostics metrics.

Junsong Chen, Jincheng Yu, Chongjian Ge et al.

The most advanced text-to-image (T2I) models require significant training costs (e.g., millions of GPU hours), seriously hindering the fundamental innovation for the AIGC community while increasing CO2 emissions. This paper introduces PIXART-$α$, a Transformer-based T2I diffusion model whose image generation quality is competitive with state-of-the-art image generators (e.g., Imagen, SDXL, and even Midjourney), reaching near-commercial application standards. Additionally, it supports high-resolution image synthesis up to 1024px resolution with low training cost, as shown in Figure 1 and 2. To achieve this goal, three core designs are proposed: (1) Training strategy decomposition: We devise three distinct training steps that separately optimize pixel dependency, text-image alignment, and image aesthetic quality; (2) Efficient T2I Transformer: We incorporate cross-attention modules into Diffusion Transformer (DiT) to inject text conditions and streamline the computation-intensive class-condition branch; (3) High-informative data: We emphasize the significance of concept density in text-image pairs and leverage a large Vision-Language model to auto-label dense pseudo-captions to assist text-image alignment learning. As a result, PIXART-$α$'s training speed markedly surpasses existing large-scale T2I models, e.g., PIXART-$α$ only takes 10.8% of Stable Diffusion v1.5's training time (675 vs. 6,250 A100 GPU days), saving nearly \$300,000 (\$26,000 vs. \$320,000) and reducing 90% CO2 emissions. Moreover, compared with a larger SOTA model, RAPHAEL, our training cost is merely 1%. Extensive experiments demonstrate that PIXART-$α$ excels in image quality, artistry, and semantic control. We hope PIXART-$α$ will provide new insights to the AIGC community and startups to accelerate building their own high-quality yet low-cost generative models from scratch.

Yunhao Gou, Tom Ko, Hansi Yang et al.

Most existing vision-language pre-training (VLP) approaches adopt cross-modal masked language modeling (CMLM) to learn vision-language associations. However, we find that CMLM is insufficient for this purpose according to our observations: (1) Modality bias: a considerable amount of masked tokens in CMLM can be recovered with only the language information, ignoring the visual inputs. (2) Under-utilization of the unmasked tokens: CMLM primarily focuses on the masked token but it cannot simultaneously leverage other tokens to learn vision-language associations. To handle those limitations, we propose EPIC (lEveraging Per Image-Token Consistency for vision-language pre-training). In EPIC, for each image-sentence pair, we mask tokens that are salient to the image (i.e., Saliency-based Masking Strategy) and replace them with alternatives sampled from a language model (i.e., Inconsistent Token Generation Procedure), and then the model is required to determine for each token in the sentence whether it is consistent with the image (i.e., Image-Token Consistency Task). The proposed EPIC method is easily combined with pre-training methods. Extensive experiments show that the combination of the EPIC method and state-of-the-art pre-training approaches, including ViLT, ALBEF, METER, and X-VLM, leads to significant improvements on downstream tasks. The code is released at https://github.com/gyhdog99/epic.

Quanming Yao, Yaqing Wang, Bo Han et al. · baidu, tsinghua

Nonconvex regularization has been popularly used in low-rank matrix learning. However, extending it for low-rank tensor learning is still computationally expensive. To address this problem, we develop an efficient solver for use with a nonconvex extension of the overlapped nuclear norm regularizer. Based on the proximal average algorithm, the proposed algorithm can avoid expensive tensor folding/unfolding operations. A special "sparse plus low-rank" structure is maintained throughout the iterations, and allows fast computation of the individual proximal steps. Empirical convergence is further improved with the use of adaptive momentum. We provide convergence guarantees to critical points on smooth losses and also on objectives satisfying the Kurdyka-Łojasiewicz condition. While the optimization problem is nonconvex and nonsmooth, we show that its critical points still have good statistical performance on the tensor completion problem. Experiments on various synthetic and real-world data sets show that the proposed algorithm is efficient in both time and space and more accurate than the existing state-of-the-art.

Chen Zhang, Xiaofeng Cao, Weiyang Liu et al.

In this paper, we consider the problem of Iterative Machine Teaching (IMT), where the teacher provides examples to the learner iteratively such that the learner can achieve fast convergence to a target model. However, existing IMT algorithms are solely based on parameterized families of target models. They mainly focus on convergence in the parameter space, resulting in difficulty when the target models are defined to be functions without dependency on parameters. To address such a limitation, we study a more general task -- Nonparametric Iterative Machine Teaching (NIMT), which aims to teach nonparametric target models to learners in an iterative fashion. Unlike parametric IMT that merely operates in the parameter space, we cast NIMT as a functional optimization problem in the function space. To solve it, we propose both random and greedy functional teaching algorithms. We obtain the iterative teaching dimension (ITD) of the random teaching algorithm under proper assumptions, which serves as a uniform upper bound of ITD in NIMT. Further, the greedy teaching algorithm has a significantly lower ITD, which reaches a tighter upper bound of ITD in NIMT. Finally, we verify the correctness of our theoretical findings with extensive experiments in nonparametric scenarios.

Xinchi Deng, Han Shi, Runhui Huang et al.

Cross-modal pre-training has shown impressive performance on a wide range of downstream tasks, benefiting from massive image-text pairs collected from the Internet. In practice, online data are growing constantly, highlighting the importance of the ability of pre-trained model to learn from data that is continuously growing. Existing works on cross-modal pre-training mainly focus on training a network with fixed architecture. However, it is impractical to limit the model capacity when considering the continuously growing nature of pre-training data in real-world applications. On the other hand, it is important to utilize the knowledge in the current model to obtain efficient training and better performance. To address the above issues, in this paper, we propose GrowCLIP, a data-driven automatic model growing algorithm for contrastive language-image pre-training with continuous image-text pairs as input. Specially, we adopt a dynamic growth space and seek out the optimal architecture at each growth step to adapt to online learning scenarios. And the shared encoder is proposed in our growth space to enhance the degree of cross-modal fusion. Besides, we explore the effect of growth in different dimensions, which could provide future references for the design of cross-modal model architecture. Finally, we employ parameter inheriting with momentum (PIM) to maintain the previous knowledge and address the issue of the local minimum dilemma. Compared with the existing methods, GrowCLIP improves 2.3% average top-1 accuracy on zero-shot image classification of 9 downstream tasks. As for zero-shot image retrieval, GrowCLIP can improve 1.2% for top-1 image-to-text recall on Flickr30K dataset.

Zhili Liu, Kai Chen, Yifan Zhang et al.

Text-to-image (T2I) diffusion models often inadvertently generate unwanted concepts such as watermarks and unsafe images. These concepts, termed as the "implicit concepts", could be unintentionally learned during training and then be generated uncontrollably during inference. Existing removal methods still struggle to eliminate implicit concepts primarily due to their dependency on the model's ability to recognize concepts it actually can not discern. To address this, we utilize the intrinsic geometric characteristics of implicit concepts and present the Geom-Erasing, a novel concept removal method based on the geometric-driven control. Specifically, once an unwanted implicit concept is identified, we integrate the existence and geometric information of the concept into the text prompts with the help of an accessible classifier or detector model. Subsequently, the model is optimized to identify and disentangle this information, which is then adopted as negative prompts during generation. Moreover, we introduce the Implicit Concept Dataset (ICD), a novel image-text dataset imbued with three typical implicit concepts (i.e., QR codes, watermarks, and text), reflecting real-life situations where implicit concepts are easily injected. Geom-Erasing effectively mitigates the generation of implicit concepts, achieving the state-of-the-art results on the Inappropriate Image Prompts (I2P) and our challenging Implicit Concept Dataset (ICD) benchmarks.

Lifeng Shen, James Kwok

Recently, denoising diffusion models have led to significant breakthroughs in the generation of images, audio and text. However, it is still an open question on how to adapt their strong modeling ability to model time series. In this paper, we propose TimeDiff, a non-autoregressive diffusion model that achieves high-quality time series prediction with the introduction of two novel conditioning mechanisms: future mixup and autoregressive initialization. Similar to teacher forcing, future mixup allows parts of the ground-truth future predictions for conditioning, while autoregressive initialization helps better initialize the model with basic time series patterns such as short-term trends. Extensive experiments are performed on nine real-world datasets. Results show that TimeDiff consistently outperforms existing time series diffusion models, and also achieves the best overall performance across a variety of the existing strong baselines (including transformers and FiLM).

Weisen Jiang, Hansi Yang, Yu Zhang et al.

Sharpness-aware minimization (SAM), which searches for flat minima by min-max optimization, has been shown to be useful in improving model generalization. However, since each SAM update requires computing two gradients, its computational cost and training time are both doubled compared to standard empirical risk minimization (ERM). Recent state-of-the-arts reduce the fraction of SAM updates and thus accelerate SAM by switching between SAM and ERM updates randomly or periodically. In this paper, we design an adaptive policy to employ SAM based on the loss landscape geometry. Two efficient algorithms, AE-SAM and AE-LookSAM, are proposed. We theoretically show that AE-SAM has the same convergence rate as SAM. Experimental results on various datasets and architectures demonstrate the efficiency and effectiveness of the adaptive policy.

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.

Jie-Jing Shao, Haiyan Yin, Yueming Lyu et al.

Foundation model-driven agents often struggle with long-horizon planning due to the transient nature of purely prompting-based reasoning. While existing skill induction methods mitigate this by distilling experience into state-blind parameterized scripts, they fail to capture the conditional logic required for robust execution in dynamic environments. In this paper, we propose Neuro-Symbolic Skill Induction (NSI), a framework that lifts interaction traces into modular, \textit{logic-grounded} programs. By synthesizing explicit control flows and dynamic variable binding, NSI empowers agents to discover \textit{when} and \textit{why} to act. This paradigm enables the efficient generalization, allowing agents to induce skills from few-shot examples and flexibly adapt to unseen goals. Experiments on a series of agentic tasks demonstrate that NSI consistently outperforms state-of-the-art baselines, empowering agents to self-evolve into architects of logic-grounded skills.

Shitong Shao, Lichen Bai, Pengfei Wan et al.

Video diffusion models have rapidly become the dominant paradigm for high-fidelity generative video synthesis, but their practical deployment remains constrained by severe inference costs. Compared with image generation, video synthesis compounds computation across spatial-temporal token growth and iterative denoising, making attention and memory traffic major bottlenecks in real-world settings. This survey provides a systematic and deployment-oriented review of efficient video diffusion models. We propose a unified categorization that organizes existing methods into four classes of main paradigms, including step distillation, efficient attention, model compression, and cache/trajectory optimization. Building on this categorization, we respectively analyze algorithmic trends of these four paradigms and examine how different design choices target two core objectives: reducing the number of function evaluations and minimizing per-step overhead. Finally, we discuss open challenges and future directions, including quality preservation under composite acceleration, hardware-software co-design, robust real-time long-horizon generation, and open infrastructure for standardized evaluation. To the best of our knowledge, our work is the first comprehensive survey on efficient video diffusion models, offering researchers and engineers a structured overview of the field and its emerging research directions.

Yibo Yan, Mingdong Ou, Yi Cao et al.

Multi-vector models dominate Visual Document Retrieval (VDR) due to their fine-grained matching capabilities, but their high storage and computational costs present a major barrier to practical deployment. In this paper, we propose ColChunk, a plug-and-play framework that introduces multimodal late chunking to construct efficient, contextualized multi-vectors. Unlike existing pruning or fixed-token approaches, ColChunk employs hierarchical clustering on patch-level embeddings, fused with a 2D position prior to ensure spatial-semantic coherence. This adaptive grouping allows for a content-aware representation that preserves global context while drastically reducing the vector count. Evaluations across 24 VDR datasets demonstrate ColChunk achieves over a 90% reduction in storage requirements while simultaneously delivering a 9-point average improvement in nDCG@5 across representative single-vector models. ColChunk provides a practical solution for balancing retrieval accuracy and efficiency in visual document systems.

Qiaolong Cai, Zhaowei Wang, Shizhe Diao et al.

With the increasing popularity of large language models (LLMs), reasoning on basic graph algorithm problems is an essential intermediate step in assessing their abilities to process and infer complex graph reasoning tasks. Existing methods usually convert graph-structured data to textual descriptions and then use LLMs for reasoning and computation. However, LLMs often produce computation errors on arithmetic parts in basic graph algorithm problems, such as counting number of edges. In addition, they struggle to control or understand the output of the reasoning process, raising concerns about whether LLMs are simply guessing. In this paper, we introduce CodeGraph, a method that encodes graph problem solutions as code. The methods solve new graph problems by learning from exemplars, generating programs, and executing them via a program interpreter. Using the few-shot setting, we evaluate CodeGraph with the base LLM being GPT-3.5 Turbo, Llama3-70B Instruct, Mixtral-8x22B Instruct, and Mixtral-8x7B Instruct. Experimental results on six tasks with six graph encoding methods in the GraphQA dataset demonstrate that CodeGraph can boost performance on graph reasoning tasks inside LLMs by 1.3% to 58.6%, depending on the task. Compared to the existing methods, CodeGraph demonstrates strong performance on arithmetic problems in graph tasks and offers a more controllable and interpretable approach to the reasoning process.

Yibo Yan, Mingdong Ou, Yi Cao et al.

Visual Document Retrieval (VDR), which aims to retrieve relevant pages within vast corpora of visually-rich documents, is of significance in current multimodal retrieval applications. The state-of-the-art multi-vector paradigm excels in performance but suffers from prohibitive overhead, a problem that current efficiency methods like pruning and merging address imperfectly, creating a difficult trade-off between compression rate and feature fidelity. To overcome this dilemma, we introduce Prune-then-Merge, a novel two-stage framework that synergizes these complementary approaches. Our method first employs an adaptive pruning stage to filter out low-information patches, creating a refined, high-signal set of embeddings. Subsequently, a hierarchical merging stage compresses this pre-filtered set, effectively summarizing semantic content without the noise-induced feature dilution seen in single-stage methods. Extensive experiments on 29 VDR datasets demonstrate that our framework consistently outperforms existing methods, significantly extending the near-lossless compression range and providing robust performance at high compression ratios.

Yibo Yan, Jiahao Huo, Guanbo Feng et al.

With the rapid proliferation of multimodal information, Visual Document Retrieval (VDR) has emerged as a critical frontier in bridging the gap between unstructured visually rich data and precise information acquisition. Unlike traditional natural image retrieval, visual documents exhibit unique characteristics defined by dense textual content, intricate layouts, and fine-grained semantic dependencies. This paper presents the first comprehensive survey of the VDR landscape, specifically through the lens of the Multimodal Large Language Model (MLLM) era. We begin by examining the benchmark landscape, and subsequently dive into the methodological evolution, categorizing approaches into three primary aspects: multimodal embedding models, multimodal reranker models, and the integration of Retrieval-Augmented Generation (RAG) and Agentic systems for complex document intelligence. Finally, we identify persistent challenges and outline promising future directions, aiming to provide a clear roadmap for future multimodal document intelligence.

Buhua Liu, Shitong Shao, Bao Li et al.

Diffusion models have emerged as the leading paradigm in generative modeling, excelling in various applications. Despite their success, these models often misalign with human intentions and generate results with undesired properties or even harmful content. Inspired by the success and popularity of alignment in tuning large language models, recent studies have investigated aligning diffusion models with human expectations and preferences. This work mainly reviews alignment of diffusion models, covering advancements in fundamentals of alignment, alignment techniques of diffusion models, preference benchmarks, and evaluation for diffusion models. Moreover, we discuss key perspectives on current challenges and promising future directions on solving the remaining challenges in alignment of diffusion models. To the best of our knowledge, our work is the first comprehensive review paper for researchers and engineers to comprehend, practice, and research alignment of diffusion models.

Yanbin Wei, Chun Kang, Siwei Li et al.

Large Vision-Language Models (LVLMs) consistently require new arenas to guide their expanding boundaries, yet their capabilities with hypergraphs remain unexplored. In the real world, hypergraphs have significant practical applications in areas such as life sciences and social communities. Recent advancements in LVLMs have shown promise in understanding complex topologies, yet there remains a lack of a benchmark to delineate the capabilities of LVLMs with hypergraphs, leaving the boundaries of their abilities unclear. To fill this gap, in this paper, we introduce $\texttt{HyperGVL}$, the first benchmark to evaluate the proficiency of LVLMs in hypergraph understanding and reasoning. $\texttt{HyperGVL}$ provides a comprehensive assessment of 12 advanced LVLMs across 84,000 vision-language question-answering (QA) samples spanning 12 tasks, ranging from basic component counting to complex NP-hard problem reasoning. The involved hypergraphs contain multiscale synthetic structures and real-world citation and protein networks. Moreover, we examine the effects of 12 textual and visual hypergraph representations and introduce a generalizable router $\texttt{WiseHyGR}$ that improves LVLMs in hypergraph via learning adaptive representations. We believe that this work is a step forward in connecting hypergraphs with LVLMs.

Yanbin Wei, Jiangyue Yan, Chun Kang et al.

Vision-Language Models (VLMs) have emerged as versatile solutions for zero-shot question answering (QA) across various domains. However, enabling VLMs to effectively comprehend structured graphs and perform accurate, efficient QA remains challenging. Existing approaches typically rely on one single graph topology representation (GTR), such as fixed-style visual images or unified text descriptions. This ``one-size-fits-all'' strategy often neglects model-specific and task-specific preferences, resulting in inaccurate or over-lengthy responses to graph-related queries. To address this, we propose the $\mbox{DynamicGTR}$ framework, which dynamically selects the optimal GTR for each query during inference, thereby enhancing the zero-shot graph QA capabilities of VLMs with a customizable accuracy and brevity trade-off. Extensive experiments show that DynamicGTR not only improves VLM-based graph algorithm QA performance but also successfully transfers the experience trained from synthetic graph algorithm tasks to real-world applications like link prediction and node classification, without any additional training. Additionally, DynamicGTR demonstrates strong transferability across tasks, domains, and models, suggesting its potential as a flexible solution for broad graph scenarios.

Chen Zhang, Xiaofeng Cao, Weiyang Liu et al.

We study the problem of teaching multiple learners simultaneously in the nonparametric iterative teaching setting, where the teacher iteratively provides examples to the learner for accelerating the acquisition of a target concept. This problem is motivated by the gap between current single-learner teaching setting and the real-world scenario of human instruction where a teacher typically imparts knowledge to multiple students. Under the new problem formulation, we introduce a novel framework -- Multi-learner Nonparametric Teaching (MINT). In MINT, the teacher aims to instruct multiple learners, with each learner focusing on learning a scalar-valued target model. To achieve this, we frame the problem as teaching a vector-valued target model and extend the target model space from a scalar-valued reproducing kernel Hilbert space used in single-learner scenarios to a vector-valued space. Furthermore, we demonstrate that MINT offers significant teaching speed-up over repeated single-learner teaching, particularly when the multiple learners can communicate with each other. Lastly, we conduct extensive experiments to validate the practicality and efficiency of MINT.

Weiyu Chen, James Kwok

Model merging, which combines multiple models into a single model, has gained popularity in recent years. By efficiently integrating the capabilities of various models, this significantly reduces the parameter count and memory usage. However, current methods can only produce one single merged model. This necessitates a performance trade-off due to conflicts among the various models, and the resultant one-size-fits-all model may not align with the preferences of different users who may prioritize certain models over others. To address this issue, we propose preference-aware model merging, and formulate this as a multi-objective optimization problem in which the performance of the merged model on each base model's task is treated as an objective. In a single merging process, the proposed parameter-efficient structure generates a Pareto set of merged models, with each representing a Pareto-optimal solution for a preference. Users can then select merged models tailored to their preferences from this learned Pareto set. Experimental results demonstrate that the proposed Pareto Merging produces diverse trade-off models and achieves higher test accuracy compared to state-of-the-art merging baselines.

Yibo Yan, Mingdong Ou, Yi Cao et al.

Harnessing the full potential of visually-rich documents requires retrieval systems that understand not just text, but intricate layouts, a core challenge in Visual Document Retrieval (VDR). The prevailing multi-vector architectures, while powerful, face a crucial storage bottleneck that current optimization strategies, such as embedding merging, pruning, or using abstract tokens, fail to resolve without compromising performance or ignoring vital layout cues. To address this, we introduce ColParse, a novel paradigm that leverages a document parsing model to generate a small set of layout-informed sub-image embeddings, which are then fused with a global page-level vector to create a compact and structurally-aware multi-vector representation. Extensive experiments demonstrate that our method reduces storage requirements by over 95% while simultaneously yielding significant performance gains across numerous benchmarks and base models. ColParse thus bridges the critical gap between the fine-grained accuracy of multi-vector retrieval and the practical demands of large-scale deployment, offering a new path towards efficient and interpretable multimodal information systems.

Yichen Zhu, Xiaoming Shi, Peng Zhao et al.

Block discrete diffusion language models factorize a sequence autoregressively over fixed-size positional blocks, decoupling within-block parallel denoising from across-block conditioning. We argue that this rigid partition wastes structure already present in the sequence: blocks defined by position rather than by content separate semantically coherent tokens and group unrelated ones together. We introduce the \textbf{D}ynamic \textbf{C}hunking \textbf{D}iffusion \textbf{M}odel (DCDM), which replaces positional blocks with content-defined semantic chunks. At its core is Chunking Attention, a differentiable layer that routes tokens into $K$ clusters parameterized by learnable subspaces and shaped end-to-end by the diffusion objective. The resulting cluster assignments induce a chunk-causal attention mask under which a discrete diffusion denoiser factorizes the sequence likelihood autoregressively over semantic chunks, strictly generalizing block discrete diffusion. On downstream benchmarks at parameter scales up to 1.5B, DCDM consistently improves over both unstructured and positional-block diffusion baselines, with the advantage stable across scales and visible early in training.

Chung-Hoo Poon, James Kwok, Calvin Chow et al.

Anti-money laundering (AML) systems are important for protecting the global economy. However, conventional rule-based methods rely on domain knowledge, leading to suboptimal accuracy and a lack of scalability. Graph neural networks (GNNs) for digraphs (directed graphs) can be applied to transaction graphs and capture suspicious transactions or accounts. However, most spectral GNNs do not naturally support multi-dimensional edge features, lack interpretability due to edge modifications, and have limited scalability owing to their spectral nature. Conversely, most spatial methods may not capture the money flow well. Therefore, in this work, we propose LineMVGNN (Line-Graph-Assisted Multi-View Graph Neural Network), a novel spatial method that considers payment and receipt transactions. Specifically, the LineMVGNN model extends a lightweight MVGNN module, which performs two-way message passing between nodes in a transaction graph. Additionally, LineMVGNN incorporates a line graph view of the original transaction graph to enhance the propagation of transaction information. We conduct experiments on two real-world account-based transaction datasets: the Ethereum phishing transaction network dataset and a financial payment transaction dataset from one of our industry partners. The results show that our proposed method outperforms state-of-the-art methods, reflecting the effectiveness of money laundering detection with line-graph-assisted multi-view graph learning. We also discuss scalability, adversarial robustness, and regulatory considerations of our proposed method.

Yuyan Zhou, Kai Syun Hou, Weiyu Chen et al.

Auto-regressive models (ARMs) have established a dominant paradigm in language modeling. However, their strictly sequential decoding paradigm imposes fundamental constraints on both inference efficiency and modeling flexibility. To address these limitations, diffusion-based large language models (dLLMs) have been proposed, offering the potential for parallel decoding and flexible language modeling. Despite these advantages, current dLLMs decoding strategies rely primarily on token level information, which fails to account for global sequence structure and often yields suboptimal results. In this paper, we study the decoding order selection problem from the perspective of log-likelihood maximization. We theoretically demonstrate that optimal sequence likelihood can be approximately achieved by decoding tokens in descending order of their attention matrix column sums. This finding provides a principled justification for attention-guided decoding and offers a theoretically grounded alternative to greedy search. We instantiate this theoretical insight in a new training-free decoding algorithm, termed Attn-Sampler, and further propose a block attention approximation and dynamic attention thresholding for practical acceleration. Extensive experiments across multiple benchmarks validate the effectiveness of our proposed method, demonstrating that it achieves superior generation quality while enhancing the decoding parallelism.

Wen-Da Wei, Han-Bin Fang, Yang-Di Liu et al.

Training large language models (LLMs) is highly memory-intensive, as training must store not only weights and optimizer states but also intermediate activations for backpropagation. While existing memory-efficient methods largely focus on gradients and optimizer states, activation compression is less well established due to the lack of LLM-tailored theory and guarantees. In this work, we develop a theoretical framework showing that activation compression is safe for linear operators when activation compression is unbiased, but problematic for nonlinear ones. We further derive gradient variance bound and establish convergence guarantees for applying activation compression to all linear operators under the standard $L$-smoothness assumption, showing that it does not change the convergence rate. Guided by the theory, we propose an activation-gradient co-compression method that reuses low-rank activation factors to compress linear-layer gradients without extra computation or additional gradient error. We conduct extensive experiments on Qwen and LLaMA models using a pretraining benchmark and multiple fine-tuning benchmarks to validate our theory and demonstrate competitive performance of our method in both accuracy and compression efficiency. We provide our code in the supplementary material for reproducibility.

Muyao Wang, Zeke Xie, Bo Chen et al.

The influence function serves as an efficient post-hoc interpretability tool that quantifies the impact of training data modifications on model parameters, enabling enhanced model performance, improved generalization, and interpretability insights without the need for expensive retraining processes. Recently, Multivariate Time Series (MTS) analysis has become an important yet challenging task, attracting significant attention. While channel extremely matters to MTS tasks, channel-centric methods are still largely under-explored for MTS. Particularly, no previous work studied the effects of channel information of MTS in order to explore counterfactual effects between these channels and model performance. To fill this gap, we propose a novel Channel-wise Influence (ChInf) method that is the first to estimate the influence of different channels in MTS. Based on ChInf,we naturally derived two channel-wise algorithms by incorporating ChInf into classic MTS tasks. Extensive experiments demonstrate the effectiveness of ChInf and ChInf-based methods in critical MTS analysis tasks, such as MTS anomaly detection and MTS data pruning. Specifically, our ChInf-based methods rank top-1 among all methods for comparison, while previous influence functions do not perform well on MTS anomaly detection tasks and MTS data pruning problem. This fully supports the superiority and necessity of ChInf.

Ziyu Zhou, Yuchen Fang, Weilin Ruan et al.

Telemetry streams from large-scale Internet-connected systems (e.g., IoT deployments and online platforms) naturally form an irregular multivariate time series (IMTS) whose accurate forecasting is operationally vital. A closer examination reveals a defining Sparsity-Event Duality (SED) property of IMTS, i.e., long stretches with sparse or no observations are punctuated by short, dense bursts where most semantic events (observations) occur. However, existing Graph- and Transformer-based forecasters ignore SED: pre-alignment to uniform grids with heavy padding violates sparsity by inflating sequences and forcing computation at non-informative steps, while relational recasting weakens event semantics by disrupting local temporal continuity. These limitations motivate a more faithful and natural modeling paradigm for IMTS that aligns with its SED property. We find that Spiking Neural Networks meet this requirement, as they communicate via sparse binary spikes and update in an event-driven manner, aligning naturally with the SED nature of IMTS. Therefore, we present SEDformer, an SED-enhanced Spiking Transformer for telemetry IMTS forecasting that couples: (1) a SED-based Spike Encoder converts raw observations into event synchronous spikes using an Event-Aligned LIF neuron, (2) an Event-Preserving Temporal Downsampling module compresses long gaps while retaining salient firings and (3) a stack of SED-based Spike Transformer blocks enable intra-series dependency modeling with a membrane-based linear attention driven by EA-LIF spiking features. Experiments on public telemetry IMTS datasets show that SEDformer attains state-of-the-art forecasting accuracy while reducing energy and memory usage, providing a natural and efficient path for modeling IMTS.

Yibo Yan, Guangwei Xu, Xin Zou et al.

Visual Document Retrieval (VDR), the task of retrieving visually-rich document pages using queries that combine visual and textual cues, is crucial for numerous real-world applications. Recent state-of-the-art methods leverage Large Vision-Language Models (LVLMs) in a multi-vector paradigm, representing each document as patch-level embeddings to capture fine-grained details. While highly effective, this approach introduces a critical challenge: prohibitive storage overhead, as storing hundreds of vectors per page makes large-scale deployment costly and impractical. To address this, we introduce DocPruner, the first framework to employ adaptive patch-level embedding pruning for VDR to effectively reduce the storage overhead. DocPruner leverages the intra-document patch attention distribution to dynamically identify and discard redundant embeddings for each document. This adaptive mechanism enables a significant 50-60% reduction in storage for leading multi-vector VDR models with negligible degradation in document retrieval performance. Extensive experiments across more than ten representative datasets validate that DocPruner offers a robust, flexible, and effective solution for building storage-efficient, large-scale VDR systems.

Yanbin Wei, Xuehao Wang, Zhan Zhuang et al.

Message-passing graph neural networks (MPNNs) and structural features (SFs) are cornerstones for the link prediction task. However, as a common and intuitive mode of understanding, the potential of visual perception has been overlooked in the MPNN community. For the first time, we equip MPNNs with vision structural awareness by proposing an effective framework called Graph Vision Network (GVN), along with a more efficient variant (E-GVN). Extensive empirical results demonstrate that with the proposed frameworks, GVN consistently benefits from the vision enhancement across seven link prediction datasets, including challenging large-scale graphs. Such improvements are compatible with existing state-of-the-art (SOTA) methods and GVNs achieve new SOTA results, thereby underscoring a promising novel direction for link prediction.

Yang Chen, Yanbin Wei, Ke Jin et al.

Recent advances in pre-trained vision-language models have demonstrated remarkable zero-shot generalization capabilities. To further enhance these models' adaptability to various downstream tasks, prompt tuning has emerged as a parameter-efficient fine-tuning method. However, despite its efficiency, the generalization ability of prompt remains limited. In contrast, label smoothing (LS) has been widely recognized as an effective regularization technique that prevents models from becoming over-confident and improves their generalization. This inspires us to explore the integration of LS with prompt tuning. However, we have observed that the vanilla LS even weakens the generalization ability of prompt tuning. To address this issue, we propose the Alternating Training-based Label Smoothing (ATLaS) method, which alternately trains with standard one-hot labels and soft labels generated by LS to supervise the prompt tuning. Moreover, we introduce two types of efficient offline soft labels, including Class-wise Soft Labels (CSL) and Instance-wise Soft Labels (ISL), to provide inter-class or instance-class relationships for prompt tuning. The theoretical properties of the proposed ATLaS method are analyzed. Extensive experiments demonstrate that the proposed ATLaS method, combined with CSL and ISL, consistently enhances the generalization performance of prompt tuning. Moreover, the proposed ATLaS method exhibits high compatibility with prevalent prompt tuning methods, enabling seamless integration into existing methods.

Ziyu Zhou, Yiming Huang, Yanyun Wang et al.

Irregular multivariate time series (IMTS), characterized by uneven sampling and inter-variate asynchrony, fuel many forecasting applications yet remain challenging to model efficiently. Canonical Pre-Alignment (CPA) has been widely adopted in IMTS modeling by padding zeros at every global timestamp, thereby alleviating inter-variate asynchrony and unifying the series length, but its dense zero-padding inflates the pre-aligned series length, especially when numerous variates are present, causing prohibitive compute overhead. Recent graph-based models with patching strategies sidestep CPA, but their local message passing struggles to capture global inter-variate correlations. Therefore, we posit that CPA should be retained, with the pre-aligned series properly handled by the model, enabling it to outperform state-of-the-art graph-based baselines that sidestep CPA. Technically, we propose KAFNet, a compact architecture grounded in CPA for IMTS forecasting that couples (1) Pre-Convolution module for sequence smoothing and sparsity mitigation, (2) Temporal Kernel Aggregation module for learnable compression and modeling of intra-series irregularity, and (3) Frequency Linear Attention blocks for the low-cost inter-series correlations modeling in the frequency domain. Experiments on multiple IMTS datasets show that KAFNet achieves state-of-the-art forecasting performance, with a 7.2$\times$ parameter reduction and a 8.4$\times$ training-inference acceleration.

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.

Quanming Yao, Hansi Yang, Bo Han et al.

Sample selection approaches are popular in robust learning from noisy labels. However, how to properly control the selection process so that deep networks can benefit from the memorization effect is a hard problem. In this paper, motivated by the success of automated machine learning (AutoML), we model this issue as a function approximation problem. Specifically, we design a domain-specific search space based on general patterns of the memorization effect and propose a novel Newton algorithm to solve the bi-level optimization problem efficiently. We further provide theoretical analysis of the algorithm, which ensures a good approximation to critical points. Experiments are performed on benchmark data sets. Results demonstrate that the proposed method is much better than the state-of-the-art noisy-label-learning approaches, and also much more efficient than existing AutoML algorithms.

Zac Wellmer, James Kwok

This paper proposes a novel deep reinforcement learning architecture that was inspired by previous tree structured architectures which were only useable in discrete action spaces. Policy Prediction Network offers a way to improve sample complexity and performance on continuous control problems in exchange for extra computation at training time but at no cost in computation at rollout time. Our approach integrates a mix between model-free and model-based reinforcement learning. Policy Prediction Network is the first to introduce implicit model-based learning to Policy Gradient algorithms for continuous action space and is made possible via the empirically justified clipping scheme. Our experiments are focused on the MuJoCo environments so that they can be compared with similar work done in this area.

Quanming Yao, Xiangning Chen, James Kwok et al.

In collaborative filtering (CF), interaction function (IFC) plays the important role of capturing interactions among items and users. The most popular IFC is the inner product, which has been successfully used in low-rank matrix factorization. However, interactions in real-world applications can be highly complex. Thus, other operations (such as plus and concatenation), which may potentially offer better performance, have been proposed. Nevertheless, it is still hard for existing IFCs to have consistently good performance across different application scenarios. Motivated by the recent success of automated machine learning (AutoML), we propose in this paper the search for simple neural interaction functions (SIF) in CF. By examining and generalizing existing CF approaches, an expressive SIF search space is designed and represented as a structured multi-layer perceptron. We propose an one-shot search algorithm that simultaneously updates both the architecture and learning parameters. Experimental results demonstrate that the proposed method can be much more efficient than popular AutoML approaches, can obtain much better prediction performance than state-of-the-art CF approaches, and can discover distinct IFCs for different data sets and tasks

Quanming Yao, Hangsi Yang, En-Liang Hu et al.

In real-world applications, it is important for machine learning algorithms to be robust against data outliers or corruptions. In this paper, we focus on improving the robustness of a large class of learning algorithms that are formulated as low-rank semi-definite programming (SDP) problems. Traditional formulations use square loss, which is notorious for being sensitive to outliers. We propose to replace this with more robust noise models, including the $\ell_1$-loss and other nonconvex losses. However, the resultant optimization problem becomes difficult as the objective is no longer convex or smooth. To alleviate this problem, we design an efficient algorithm based on majorization-minimization. The crux is on constructing a good optimization surrogate, and we show that this surrogate can be efficiently obtained by the alternating direction method of multipliers (ADMM). By properly monitoring ADMM's convergence, the proposed algorithm is empirically efficient and also theoretically guaranteed to converge to a critical point. Extensive experiments are performed on four machine learning applications using both synthetic and real-world data sets. Results show that the proposed algorithm is not only fast but also has better performance than the state-of-the-art.

Yaqing Wang, Quanming Yao, James Kwok et al.

Machine learning has been highly successful in data-intensive applications but is often hampered when the data set is small. Recently, Few-Shot Learning (FSL) is proposed to tackle this problem. Using prior knowledge, FSL can rapidly generalize to new tasks containing only a few samples with supervised information. In this paper, we conduct a thorough survey to fully understand FSL. Starting from a formal definition of FSL, we distinguish FSL from several relevant machine learning problems. We then point out that the core issue in FSL is that the empirical risk minimized is unreliable. Based on how prior knowledge can be used to handle this core issue, we categorize FSL methods from three perspectives: (i) data, which uses prior knowledge to augment the supervised experience; (ii) model, which uses prior knowledge to reduce the size of the hypothesis space; and (iii) algorithm, which uses prior knowledge to alter the search for the best hypothesis in the given hypothesis space. With this taxonomy, we review and discuss the pros and cons of each category. Promising directions, in the aspects of the FSL problem setups, techniques, applications and theories, are also proposed to provide insights for future research.

Huan Zhao, Quanming Yao, Yangqiu Song et al.

Collaborative filtering (CF) has been one of the most important and popular recommendation methods, which aims at predicting users' preferences (ratings) based on their past behaviors. Recently, various types of side information beyond the explicit ratings users give to items, such as social connections among users and metadata of items, have been introduced into CF and shown to be useful for improving recommendation performance. However, previous works process different types of information separately, thus failing to capture the correlations that might exist across them. To address this problem, in this work, we study the application of heterogeneous information network (HIN) to enhance CF-based recommendation methods. However, we face challenging issues in HIN-based recommendation, i.e., how to capture similarities of complex semantics between users and items in a HIN, and how to effectively fuse these similarities to improve final recommendation performance. To address these issues, we apply metagraph to similarity computation and solve the information fusion problem with a ``matrix factorization (MF) + factorization machine (FM)'' framework. For the MF part, we obtain the user-item similarity matrix from each metagraph and then apply low-rank matrix approximation to obtain latent features for both users and items. For the FM part, we apply FM with Group lasso (FMG) on the features obtained from the MF part to train the recommending model and, at the same time, identify the useful metagraphs. Besides FMG, a two-stage method, we further propose an end-to-end method, hierarchical attention fusing (HAF), to fuse metagraph based similarities for the final recommendation. Experimental results on four large real-world datasets show that the two proposed frameworks significantly outperform existing state-of-the-art methods in terms of recommendation performance.

Kai Fan, Ziteng Wang, Jeff Beck et al.

We propose a second-order (Hessian or Hessian-free) based optimization method for variational inference inspired by Gaussian backpropagation, and argue that quasi-Newton optimization can be developed as well. This is accomplished by generalizing the gradient computation in stochastic backpropagation via a reparametrization trick with lower complexity. As an illustrative example, we apply this approach to the problems of Bayesian logistic regression and variational auto-encoder (VAE). Additionally, we compute bounds on the estimator variance of intractable expectations for the family of Lipschitz continuous function. Our method is practical, scalable and model free. We demonstrate our method on several real-world datasets and provide comparisons with other stochastic gradient methods to show substantial enhancement in convergence rates.

Wenliang Zhong, James Kwok

Traditionally, multitask learning (MTL) assumes that all the tasks are related. This can lead to negative transfer when tasks are indeed incoherent. Recently, a number of approaches have been proposed that alleviate this problem by discovering the underlying task clusters or relationships. However, they are limited to modeling these relationships at the task level, which may be restrictive in some applications. In this paper, we propose a novel MTL formulation that captures task relationships at the feature-level. Depending on the interactions among tasks and features, the proposed method construct different task clusters for different features, without even the need of pre-specifying the number of clusters. Computationally, the proposed formulation is strongly convex, and can be efficiently solved by accelerated proximal methods. Experiments are performed on a number of synthetic and real-world data sets. Under various degrees of task relationships, the accuracy of the proposed method is consistently among the best. Moreover, the feature-specific task clusters obtained agree with the known/plausible task structures of the data.