Xiao-Yong Wei

Jiatong Li, Yunqing Liu, Wenqi Fan et al.

Molecule discovery plays a crucial role in various scientific fields, advancing the design of tailored materials and drugs. However, most of the existing methods heavily rely on domain experts, require excessive computational cost, or suffer from sub-optimal performance. On the other hand, Large Language Models (LLMs), like ChatGPT, have shown remarkable performance in various cross-modal tasks due to their powerful capabilities in natural language understanding, generalization, and in-context learning (ICL), which provides unprecedented opportunities to advance molecule discovery. Despite several previous works trying to apply LLMs in this task, the lack of domain-specific corpus and difficulties in training specialized LLMs still remain challenges. In this work, we propose a novel LLM-based framework (MolReGPT) for molecule-caption translation, where an In-Context Few-Shot Molecule Learning paradigm is introduced to empower molecule discovery with LLMs like ChatGPT to perform their in-context learning capability without domain-specific pre-training and fine-tuning. MolReGPT leverages the principle of molecular similarity to retrieve similar molecules and their text descriptions from a local database to enable LLMs to learn the task knowledge from context examples. We evaluate the effectiveness of MolReGPT on molecule-caption translation, including molecule understanding and text-based molecule generation. Experimental results show that compared to fine-tuned models, MolReGPT outperforms MolT5-base and is comparable to MolT5-large without additional training. To the best of our knowledge, MolReGPT is the first work to leverage LLMs via in-context learning in molecule-caption translation for advancing molecule discovery. Our work expands the scope of LLM applications, as well as providing a new paradigm for molecule discovery and design.

Jinhao Shen, Haoqian Du, Xulu Zhang et al.

Text-guided image editing, a pivotal task in modern multimedia content creation, has seen remarkable progress with training-free methods that eliminate the need for additional optimization. Despite recent progress, existing methods are typically constrained by a competitive paradigm in which the editing and reconstruction branches are independently driven by their respective objectives to maximize alignment with target and source prompts. The adversarial strategy causes semantic conflicts and unpredictable outcomes due to the lack of coordination between branches. To overcome these issues, we propose Coopetitive Training-Free Image Editing (CoEdit), a novel zero-shot framework that transforms attention control from competition to coopetitive negotiation, achieving editing harmony across spatial and temporal dimensions. Spatially, CoEdit introduces Dual-Entropy Attention Manipulation, which quantifies directional entropic interactions between branches to reformulate attention control as a harmony-maximization problem, eventually improving the localization of editable and preservable regions. Temporally, we present Entropic Latent Refinement mechanism to dynamically adjust latent representations over time, minimizing accumulated editing errors and ensuring consistent semantic transitions throughout the denoising trajectory. Additionally, we propose the Fidelity-Constrained Editing Score, a composite metric that jointly evaluates semantic editing and background fidelity. Extensive experiments on standard benchmarks demonstrate that CoEdit achieves superior performance in both editing quality and structural preservation, enhancing multimedia information utilization by enabling more effective interaction between visual and textual modalities. The code will be available at https://github.com/JinhaoShen/CoEdit.

Yiyang Jiang, Wengyu Zhang, Xulu Zhang et al.

In this paper, we investigate the feasibility of leveraging large language models (LLMs) for integrating general knowledge and incorporating pseudo-events as priors for temporal content distribution in video moment retrieval (VMR) models. The motivation behind this study arises from the limitations of using LLMs as decoders for generating discrete textual descriptions, which hinders their direct application to continuous outputs like salience scores and inter-frame embeddings that capture inter-frame relations. To overcome these limitations, we propose utilizing LLM encoders instead of decoders. Through a feasibility study, we demonstrate that LLM encoders effectively refine inter-concept relations in multimodal embeddings, even without being trained on textual embeddings. We also show that the refinement capability of LLM encoders can be transferred to other embeddings, such as BLIP and T5, as long as these embeddings exhibit similar inter-concept similarity patterns to CLIP embeddings. We present a general framework for integrating LLM encoders into existing VMR architectures, specifically within the fusion module. Through experimental validation, we demonstrate the effectiveness of our proposed methods by achieving state-of-the-art performance in VMR. The source code can be accessed at https://github.com/fletcherjiang/LLMEPET.

Wengyu Zhang, Xiao-Yong Wei, Qing Li

Text-guided molecular design is a key capability for AI-driven drug discovery, yet it remains challenging to map sequential natural-language instructions with non-linear molecular structures under strict chemical constraints. Most existing approaches, including RAG, CoT prompting, and fine-tuning or RL, emphasize a small set of ad-hoc reasoning perspectives implemented in a largely one-shot generation pipeline. In contrast, real-world drug discovery relies on dynamic, multi-perspective critique and iterative refinement to reconcile semantic intent with structural feasibility. Motivated by this, we propose Mol-Debate, a generation paradigm that enables such dynamic reasoning through an iterative generate-debate-refine loop. We further characterize key challenges in this paradigm and address them through perspective-oriented orchestration, including developer-debater conflict, global-local structural reasoning, and static-dynamic integration. Experiments demonstrate that Mol-Debate achieves state-of-the-art performance against strong general and chemical baselines, reaching 59.82% exact match on ChEBI-20 and 50.52% weighted success rate on S$^2$-Bench. Our code is available at https://github.com/wyuzh/Mol-Debate.

Shijie Wang, Wenqi Fan, Xiao-yong Wei et al.

The rise of online social networks has facilitated the evolution of social recommender systems, which incorporate social relations to enhance users' decision-making process. With the great success of Graph Neural Networks (GNNs) in learning node representations, GNN-based social recommendations have been widely studied to model user-item interactions and user-user social relations simultaneously. Despite their great successes, recent studies have shown that these advanced recommender systems are highly vulnerable to adversarial attacks, in which attackers can inject well-designed fake user profiles to disrupt recommendation performances. While most existing studies mainly focus on argeted attacks to promote target items on vanilla recommender systems, untargeted attacks to degrade the overall prediction performance are less explored on social recommendations under a black-box scenario. To perform untargeted attacks on social recommender systems, attackers can construct malicious social relationships for fake users to enhance the attack performance. However, the coordination of social relations and item profiles is challenging for attacking black-box social recommendations. To address this limitation, we first conduct several preliminary studies to demonstrate the effectiveness of cross-community connections and cold-start items in degrading recommendations performance. Specifically, we propose a novel framework MultiAttack based on multi-agent reinforcement learning to coordinate the generation of cold-start item profiles and cross-community social relations for conducting untargeted attacks on black-box social recommendations. Comprehensive experiments on various real-world datasets demonstrate the effectiveness of our proposed attacking framework under the black-box setting.

Zhuoyue Wan, Wentao Hu, Chen Jason Zhang et al.

Bridging natural language and structured query languages is a long-standing challenge in the database community. While recent advances in language models have shown promise in this direction, existing solutions often rely on large-scale closed-source models that suffer from high inference costs, limited transparency, and lack of adaptability for lightweight deployment. In this paper, we present OsmT, an open-source tag-aware language model specifically designed to bridge natural language and Overpass Query Language (OverpassQL), a structured query language for accessing large-scale OpenStreetMap (OSM) data. To enhance the accuracy and structural validity of generated queries, we introduce a Tag Retrieval Augmentation (TRA) mechanism that incorporates contextually relevant tag knowledge into the generation process. This mechanism is designed to capture the hierarchical and relational dependencies present in the OSM database, addressing the topological complexity inherent in geospatial query formulation. In addition, we define a reverse task, OverpassQL-to-Text, which translates structured queries into natural language explanations to support query interpretation and improve user accessibility. We evaluate OsmT on a public benchmark against strong baselines and observe consistent improvements in both query generation and interpretation. Despite using significantly fewer parameters, our model achieves competitive accuracy, demonstrating the effectiveness of open-source pre-trained language models in bridging natural language and structured query languages within schema-rich geospatial environments.

Jiatong Li, Yuxuan Ren, Weida Wang et al.

Molecular Vibe Coding, a paradigm where chemists interact with LLMs to generate executable programs for molecular tasks, has emerged as a flexible alternative to chemical agents with predefined tools, enabling chemists to express arbitrarily complex, customized workflows. Unlike general coding tasks, molecular coding imposes a distinctive challenge that LLMs should jointly equip programming, molecular understanding, and domain-specific reasoning capabilities. However, existing benchmarks remain disconnected. General code generation benchmarks such as HumanEval and SWE-bench require no chemistry knowledge, while chemistry-focused benchmarks such as S^2-Bench and ChemCoTBench evaluate knowledge recall or property prediction rather than executable code generation. To bridge this gap, we introduce MolViBench, the first benchmark tailored for Molecular Vibe Coding. MolViBench comprises 358 curated tasks across five cognitive levels, ranging from single-API recall to end-to-end virtual screening pipeline design, spanning 12 real-world drug discovery workflows. To rigorously assess generated code, we also propose a multi-layered evaluation framework that combines type-aware output comparison and AST-based API-semantic fallback analysis, which jointly measures executability and chemical correctness. We systematically evaluate 9 frontier coding LLMs and compare three real-world Molecular Vibe Coding paradigms, providing a practical and fine-grained testbed for diagnosing LLMs' coding capabilities in AI-accelerated molecular discovery.

Wei Wang, Xiao-Yong Wei, Qing Li

The Universal Approximation Theorem (UAT) guarantees universal function approximation but does not explain how residual models distribute approximation across layers. We reframe residual networks as a layer-wise approximation process that builds an approximation trajectory from input to target, and prove the existence of progressive trajectories where error decreases monotonically with depth. It reveals that residual networks can implement structured, step-by-step refinement rather than end-to-end (E2E) black-box mapping. Building on this, we propose Layer-wise Progressive Approximation (LPA), a theoretically grounded training principle that explicitly aligns each layer with its residual target to realize such trajectories. LPA is architecture-agnostic: we observe progressive behavior in residual FNNs, ResNets, and Transformers across tasks including complex surface fitting, image classification, and NLP with LLMs for generation and classification. Crucially, this enables ``train once, use $N$ models": a single network yields useful predictions at every depth, supporting efficient shallow inference without retraining. Our work unifies approximation theory with practical deep learning, providing a new lens on representation learning and a flexible framework for multi-depth deployment. The source code will be released unpon acceptance at https://(open\_upon\_acceptance).

Xulu Zhang, Xiao-Yong Wei, Jinlin Wu et al.

Inversion methods, such as Textual Inversion, generate personalized images by incorporating concepts of interest provided by user images. However, existing methods often suffer from overfitting issues, where the dominant presence of inverted concepts leads to the absence of other desired concepts. It stems from the fact that during inversion, the irrelevant semantics in the user images are also encoded, forcing the inverted concepts to occupy locations far from the core distribution in the embedding space. To address this issue, we propose a method that guides the inversion process towards the core distribution for compositional embeddings. Additionally, we introduce a spatial regularization approach to balance the attention on the concepts being composed. Our method is designed as a post-training approach and can be seamlessly integrated with other inversion methods. Experimental results demonstrate the effectiveness of our proposed approach in mitigating the overfitting problem and generating more diverse and balanced compositions of concepts in the synthesized images. The source code is available at https://github.com/zhangxulu1996/Compositional-Inversion.

Dayong Liang, Xiao-Yong Wei, Changmeng Zheng

Hallucination continues to pose a major obstacle in the reasoning capabilities of large language models (LLMs). Although the Multi-Agent Debate (MAD) paradigm offers a promising solution by promoting consensus among multiple agents to enhance reliability, it relies on the unrealistic assumption that all debaters are rational and reflective, which is a condition that may not hold when agents themselves are prone to hallucinations. To address this gap, we introduce the Multi-agent Undercover Gaming (MUG) protocol, inspired by social deduction games like "Who is Undercover?". MUG reframes MAD as a process of detecting "undercover" agents (those suffering from hallucinations) by employing multimodal counterfactual tests. Specifically, we modify reference images to introduce counterfactual evidence and observe whether agents can accurately identify these changes, providing ground-truth for identifying hallucinating agents and enabling robust, crowd-powered multimodal reasoning. MUG advances MAD protocols along three key dimensions: (1) enabling factual verification beyond statistical consensus through counterfactual testing; (2) introducing cross-evidence reasoning via dynamically modified evidence sources instead of relying on static inputs; and (3) fostering active reasoning, where agents engage in probing discussions rather than passively answering questions. Collectively, these innovations offer a more reliable and effective framework for multimodal reasoning in LLMs. The source code can be accessed at https://github.com/YongLD/MUG.git.

Rubing Chen, Xulu Zhang, Jiaxin Wu et al.

This paper addresses the need for improved precision in existing knowledge-enhanced question-answering frameworks, specifically Retrieval-Augmented Generation (RAG) methods that primarily focus on enhancing recall. We propose a multi-layer knowledge pyramid approach within the RAG framework to achieve a better balance between precision and recall. The knowledge pyramid consists of three layers: Ontologies, Knowledge Graphs (KGs), and chunk-based raw text. We employ cross-layer augmentation techniques for comprehensive knowledge coverage and dynamic updates of the Ontology schema and instances. To ensure compactness, we utilize cross-layer filtering methods for knowledge condensation in KGs. Our approach, named PolyRAG, follows a waterfall model for retrieval, starting from the top of the pyramid and progressing down until a confident answer is obtained. We introduce two benchmarks for domain-specific knowledge retrieval, one in the academic domain and the other in the financial domain. The effectiveness of the methods has been validated through comprehensive experiments by outperforming 19 SOTA methods. An encouraging observation is that the proposed method has augmented the GPT-4, providing 395% F1 gain by improving its performance from 0.1636 to 0.8109.

Changmeng Zheng, Dayong Liang, Wengyu Zhang et al.

This paper presents a pilot study aimed at introducing multi-agent debate into multimodal reasoning. The study addresses two key challenges: the trivialization of opinions resulting from excessive summarization and the diversion of focus caused by distractor concepts introduced from images. These challenges stem from the inductive (bottom-up) nature of existing debating schemes. To address the issue, we propose a deductive (top-down) debating approach called Blueprint Debate on Graphs (BDoG). In BDoG, debates are confined to a blueprint graph to prevent opinion trivialization through world-level summarization. Moreover, by storing evidence in branches within the graph, BDoG mitigates distractions caused by frequent but irrelevant concepts. Extensive experiments validate that BDoG is able to achieve state-of-the-art results in ScienceQA and MMBench with significant improvements over previous methods. The source code can be accessed at https://github.com/thecharm/BDoG.

Xulu Zhang, Wengyu Zhang, Xiao-Yong Wei et al.

This paper presents a pilot study that explores the application of active learning, traditionally studied in the context of discriminative models, to generative models. We specifically focus on image synthesis personalization tasks. The primary challenge in conducting active learning on generative models lies in the open-ended nature of querying, which differs from the closed form of querying in discriminative models that typically target a single concept. We introduce the concept of anchor directions to transform the querying process into a semi-open problem. We propose a direction-based uncertainty sampling strategy to enable generative active learning and tackle the exploitation-exploration dilemma. Extensive experiments are conducted to validate the effectiveness of our approach, demonstrating that an open-source model can achieve superior performance compared to closed-source models developed by large companies, such as Google's StyleDrop. The source code is available at https://github.com/zhangxulu1996/GAL4Personalization.

Tianyi Zhang, Wengyu Zhang, Xulu Zhang et al.

Accurate human localization is crucial for various applications, especially in the Metaverse era. Existing high precision solutions rely on expensive, tag-dependent hardware, while vision-based methods offer a cheaper, tag-free alternative. However, current vision solutions based on stereo vision face limitations due to rigid perspective transformation principles and error propagation in multi-stage SVD solvers. These solutions also require multiple high-resolution cameras with strict setup constraints. To address these limitations, we propose a probabilistic approach that considers all points on the human body as observations generated by a distribution centered around the body's geometric center. This enables us to improve sampling significantly, increasing the number of samples for each point of interest from hundreds to billions. By modeling the relation between the means of the distributions of world coordinates and pixel coordinates, leveraging the Central Limit Theorem, we ensure normality and facilitate the learning process. Experimental results demonstrate human localization accuracy of 95% within a 0.3m range and nearly 100% accuracy within a 0.5m range, achieved at a low cost of only 10 USD using two web cameras with a resolution of 640x480 pixels.

Yiyang Jiang, Guangwu Qian, Jiaxin Wu et al.

Antinuclear antibody (ANA) testing is a crucial method for diagnosing autoimmune disorders, including lupus, Sjögren's syndrome, and scleroderma. Despite its importance, manual ANA detection is slow, labor-intensive, and demands years of training. ANA detection is complicated by over 100 coexisting antibody types, resulting in vast fluorescent pattern combinations. Although machine learning and deep learning have enabled automation, ANA detection in real-world clinical settings presents unique challenges as it involves multi-instance, multi-label (MIML) learning. In this paper, a novel framework for ANA detection is proposed that handles the complexities of MIML tasks using unaltered microscope images without manual preprocessing. Inspired by human labeling logic, it identifies consistent ANA sub-regions and assigns aggregated labels accordingly. These steps are implemented using three task-specific components: an instance sampler, a probabilistic pseudo-label dispatcher, and self-paced weight learning rate coefficients. The instance sampler suppresses low-confidence instances by modeling pattern confidence, while the dispatcher adaptively assigns labels based on instance distinguishability. Self-paced learning adjusts training according to empirical label observations. Our framework overcomes limitations of traditional MIML methods and supports end-to-end optimization. Extensive experiments on one ANA dataset and three public medical MIML benchmarks demonstrate the superiority of our framework. On the ANA dataset, our model achieves up to +7.0% F1-Macro and +12.6% mAP gains over the best prior method, setting new state-of-the-art results. It also ranks top-2 across all key metrics on public datasets, reducing Hamming loss and one-error by up to 18.2% and 26.9%, respectively. The source code can be accessed at https://github.com/fletcherjiang/ANA-SelfPacedLearning.

Rubing Chen, Jiaxin Wu, Jian Wang et al.

The increasing demand for domain-specific evaluation of large language models (LLMs) has led to the development of numerous benchmarks. These efforts often adhere to the principle of data scaling, relying on large corpora or extensive question-answer (QA) sets to ensure broad coverage. However, the impact of corpus and QA set design on the precision and recall of domain-specific LLM performance remains poorly understood. In this paper, we argue that data scaling is not always the optimal principle for domain-specific benchmark construction. Instead, we introduce Comp-Comp, an iterative benchmarking framework grounded in the principle of comprehensiveness and compactness. Comprehensiveness ensures semantic recall by covering the full breadth of the domain, while compactness improves precision by reducing redundancy and noise. To demonstrate the effectiveness of our approach, we present a case study conducted at a well-renowned university, resulting in the creation of PolyBench, a large-scale, high-quality academic benchmark. Although this study focuses on academia, the Comp-Comp framework is domain-agnostic and readily adaptable to a wide range of specialized fields. The source code and datasets can be accessed at https://github.com/Anya-RB-Chen/COMP-COMP.

Lun Huang, Wenmin Wang, Jie Chen et al.

Attention mechanisms are widely used in current encoder/decoder frameworks of image captioning, where a weighted average on encoded vectors is generated at each time step to guide the caption decoding process. However, the decoder has little idea of whether or how well the attended vector and the given attention query are related, which could make the decoder give misled results. In this paper, we propose an Attention on Attention (AoA) module, which extends the conventional attention mechanisms to determine the relevance between attention results and queries. AoA first generates an information vector and an attention gate using the attention result and the current context, then adds another attention by applying element-wise multiplication to them and finally obtains the attended information, the expected useful knowledge. We apply AoA to both the encoder and the decoder of our image captioning model, which we name as AoA Network (AoANet). Experiments show that AoANet outperforms all previously published methods and achieves a new state-of-the-art performance of 129.8 CIDEr-D score on MS COCO Karpathy offline test split and 129.6 CIDEr-D (C40) score on the official online testing server. Code is available at https://github.com/husthuaan/AoANet.

Liangbo Ning, Ziran Liang, Zhuohang Jiang et al.

With the advancement of web techniques, they have significantly revolutionized various aspects of people's lives. Despite the importance of the web, many tasks performed on it are repetitive and time-consuming, negatively impacting overall quality of life. To efficiently handle these tedious daily tasks, one of the most promising approaches is to advance autonomous agents based on Artificial Intelligence (AI) techniques, referred to as AI Agents, as they can operate continuously without fatigue or performance degradation. In the context of the web, leveraging AI Agents -- termed WebAgents -- to automatically assist people in handling tedious daily tasks can dramatically enhance productivity and efficiency. Recently, Large Foundation Models (LFMs) containing billions of parameters have exhibited human-like language understanding and reasoning capabilities, showing proficiency in performing various complex tasks. This naturally raises the question: `Can LFMs be utilized to develop powerful AI Agents that automatically handle web tasks, providing significant convenience to users?' To fully explore the potential of LFMs, extensive research has emerged on WebAgents designed to complete daily web tasks according to user instructions, significantly enhancing the convenience of daily human life. In this survey, we comprehensively review existing research studies on WebAgents across three key aspects: architectures, training, and trustworthiness. Additionally, several promising directions for future research are explored to provide deeper insights.

Rubing Chen, Jian Wang, Wenjie Li et al.

Current context augmentation methods, such as retrieval-augmented generation, are essential for solving knowledge-intensive reasoning tasks. However, they typically adhere to a rigid, brute-force strategy that executes retrieval at every step. This indiscriminate approach not only incurs unnecessary computational costs but also degrades performance by saturating the context with irrelevant noise. To address these limitations, we introduce Agentic Context Evolution (ACE), a framework inspired by human metacognition that dynamically determines whether to seek new evidence or reason with existing knowledge. ACE employs a central orchestrator agent to make decisions strategically via majority voting. It aims to alternate between activating a retriever agent for external retrieval and a reasoner agent for internal analysis and refinement. By eliminating redundant retrieval steps, ACE maintains a concise and evolved context. Extensive experiments on challenging multi-hop QA benchmarks demonstrate that ACE significantly outperforms competitive baselines in accuracy while achieving efficient token consumption. Our work provides valuable insights into advancing context-evolved generation for complex, knowledge-intensive tasks.

Youkang Wang, Jian Wang, Rubing Chen et al.

Test-time policy optimization enables large language models (LLMs) to adapt to distribution shifts by leveraging feedback from self-generated rollouts. However, existing methods rely on fixed-budget majority voting to estimate rewards, incurring substantial computational redundancy. We propose Optimal Rollout Allocation for Test-time Policy Optimization (OptPO), a principled framework that adaptively allocates inference budgets. By formulating the voting process as a Bayesian sequential probability ratio test, OptPO dynamically halts sampling once the posterior confidence in a consensus answer exceeds a specified threshold. Crucially, it utilizes the retained rollouts for on-policy updates, seamlessly integrating with algorithms like PPO or GRPO without requiring ground-truth labels. Across diverse reasoning benchmarks, OptPO significantly reduces rollout overhead compared to fixed-sample baselines while preserving or improving accuracy. By unifying statistically optimal stopping with test-time learning, OptPO offers a computationally efficient paradigm for test-time adaptation. The source code will be open upon acceptance at https://open-upon-acceptance.

Jiatong Li, Weida Wang, Qinggang Zhang et al.

Large language models (LLMs), especially Explicit Long Chain-of-Thought (CoT) reasoning models like DeepSeek-R1 and QWQ, have demonstrated powerful reasoning capabilities, achieving impressive performance in commonsense reasoning and mathematical inference. Despite their effectiveness, Long-CoT reasoning models are often criticized for their limited ability and low efficiency in knowledge-intensive domains such as molecule discovery. Success in this field requires a precise understanding of domain knowledge, including molecular structures and chemical principles, which is challenging due to the inherent complexity of molecular data and the scarcity of high-quality expert annotations. To bridge this gap, we introduce Mol-R1, a novel framework designed to improve explainability and reasoning performance of R1-like Explicit Long-CoT reasoning LLMs in text-based molecule generation. Our approach begins with a high-quality reasoning dataset curated through Prior Regulation via In-context Distillation (PRID), a dedicated distillation strategy to effectively generate paired reasoning traces guided by prior regulations. Building upon this, we introduce MoIA, Molecular Iterative Adaptation, a sophisticated training strategy that iteratively combines Supervised Fine-tuning (SFT) with Reinforced Policy Optimization (RPO), tailored to boost the reasoning performance of R1-like reasoning models for molecule discovery. Finally, we examine the performance of Mol-R1 in the text-based molecule reasoning generation task, showing superior performance against existing baselines.

Yunqing Liu, Wenqi Fan, Xiaoyong Wei et al.

Proteins are central to biological systems, participating as building blocks across all forms of life. Despite advancements in understanding protein functions through protein sequence analysis, there remains potential for further exploration in integrating protein structural information. We argue that the structural information of proteins is not only limited to their 3D information but also encompasses information from amino acid molecules (local information) to protein-protein structure similarity (global information). To address this, we propose \textbf{GLProtein}, the first framework in protein pre-training that incorporates both global structural similarity and local amino acid details to enhance prediction accuracy and functional insights. GLProtein innovatively combines protein-masked modelling with triplet structure similarity scoring, protein 3D distance encoding and substructure-based amino acid molecule encoding. Experimental results demonstrate that GLProtein outperforms previous methods in several bioinformatics tasks, including predicting protein-protein interaction, contact prediction, and so on.

Jiaxin Wu, Ting Zhang, Rubing Chen et al.

Current molecular understanding approaches predominantly focus on the descriptive aspect of human perception, providing broad, topic-level insights. However, the referential aspect -- linking molecular concepts to specific structural components -- remains largely unexplored. To address this gap, we propose a molecular grounding benchmark designed to evaluate a model's referential abilities. We align molecular grounding with established conventions in NLP, cheminformatics, and molecular science, showcasing the potential of NLP techniques to advance molecular understanding within the AI for Science movement. Furthermore, we constructed the largest molecular understanding benchmark to date, comprising 117k QA pairs, and developed a multi-agent grounding prototype as proof of concept. This system outperforms existing models, including GPT-4o, and its grounding outputs have been integrated to enhance traditional tasks such as molecular captioning and ATC (Anatomical, Therapeutic, Chemical) classification.

Youkang Wang, Jian Wang, Rubing Chen et al.

Sequential scaling is a prominent inference-time scaling paradigm, yet its performance improvements are typically modest and not well understood, largely due to the prevalence of heuristic, non-principled approaches that obscure clear optimality bounds. To address this, we propose a principled framework that models sequential scaling as a two-state Markov process. This approach reveals the underlying properties of sequential scaling and yields closed-form solutions for essential aspects, such as the specific conditions under which accuracy is improved and the theoretical upper, neutral, and lower performance bounds. Leveraging this formulation, we develop MarkovScale, a practical system that applies these optimality criteria to achieve a theoretically grounded balance between accuracy and efficiency. Comprehensive experiments across 3 backbone LLMs, 5 benchmarks, and over 20 configurations show that MarkovScale consistently outperforms state-of-the-art parallel and sequential scaling methods, representing a significant step toward optimal and resource-efficient inference in LLMs. The source code will be open upon acceptance at https://open-upon-acceptance.

Wei Wang, Xiao-Yong Wei, Qing Li

The widespread 'deeper is better' philosophy has driven the creation of architectures like ResNet and Transformer, which achieve high performance by stacking numerous layers. However, increasing model depth comes with challenges such as longer training times, higher inference latency, and impracticality on resource-constrained devices. To address these issues, we propose ParaFormer, a shallow Transformer architecture designed for true parallelism in both structure and computation. By formulating standard Transformers as function approximators in closed-form, our theoretical analysis shows that their performance relies on inter-layer collaboration for progressive approximation, rather than depth itself. While deep Transformers enforce this collaboration through sequential designs, we demonstrate that such collaboration is not inherently tied to sequential structures. ParaFormer removes the sequential constraint by organizing layers into parallel branches, enforcing inter-layer collaboration algorithmically. Specifically, we implement progressive approximation, ensuring that each new branch further reduces the loss from preceding branches, enabling faster convergence. Extensive experiments validate ParaFormer's effectiveness, outperforming standard Transformers like ViT. Moreover, ParaFormer supports up to 15.07x model compression and facilitates model expansion for adaptive continuous learning. Experimental results on multi-GPU deployment demonstrate that ParaFormer is 3.30x faster than widely used parallelism solutions such as FairScale. These advancements stem from our closed-form formulation of Transformers based on the Universal Approximation Theorem, which not only explains the ``depth belief'' but also opens new avenues for designing efficient Transformer architectures. Source code: https://(open-upon-acceptance)

Dayong Liang, Changmeng Zheng, Zhiyuan Wen et al.

Traditional scene graphs primarily focus on spatial relationships, limiting vision-language models' (VLMs) ability to reason about complex interactions in visual scenes. This paper addresses two key challenges: (1) conventional detection-to-construction methods produce unfocused, contextually irrelevant relationship sets, and (2) existing approaches fail to form persistent memories for generalizing interaction reasoning to new scenes. We propose Interaction-augmented Scene Graph Reasoning (ISGR), a framework that enhances VLMs' interactional reasoning through three complementary components. First, our dual-stream graph constructor combines SAM-powered spatial relation extraction with interaction-aware captioning to generate functionally salient scene graphs with spatial grounding. Second, we employ targeted interaction queries to activate VLMs' latent knowledge of object functionalities, converting passive recognition into active reasoning about how objects work together. Finally, we introduce a lone-term memory reinforcement learning strategy with a specialized interaction-focused reward function that transforms transient patterns into long-term reasoning heuristics. Extensive experiments demonstrate that our approach significantly outperforms baseline methods on interaction-heavy reasoning benchmarks, with particularly strong improvements on complex scene understanding tasks. The source code can be accessed at https://github.com/open_upon_acceptance.

Tianyi Zhang, Wengyu Zhang, Xulu Zhang et al.

Accurate human localization is crucial for various applications, especially in the Metaverse era. Existing high precision solutions rely on expensive, tag-dependent hardware, while vision-based methods offer a cheaper, tag-free alternative. However, current vision solutions based on stereo vision face limitations due to rigid perspective transformation principles and error propagation in multi-stage SVD solvers. These solutions also require multiple high-resolution cameras with strict setup constraints.To address these limitations, we propose a probabilistic approach that considers all points on the human body as observations generated by a distribution centered around the body's geometric center. This enables us to improve sampling significantly, increasing the number of samples for each point of interest from hundreds to billions. By modeling the relation between the means of the distributions of world coordinates and pixel coordinates, leveraging the Central Limit Theorem, we ensure normality and facilitate the learning process. Experimental results demonstrate human localization accuracy of 96\% within a 0.3$m$ range and nearly 100\% accuracy within a 0.5$m$ range, achieved at a low cost of only 10 USD using two web cameras with a resolution of 640$\times$480 pixels.

Jiaxin Wu, Yiyang Jiang, Xiao-Yong Wei et al.

Video Corpus Visual Answer Localization (VCVAL) includes question-related video retrieval and visual answer localization in the videos. Specifically, we use text-to-text retrieval to find relevant videos for a medical question based on the similarity of video transcript and answers generated by GPT4. For the visual answer localization, the start and end timestamps of the answer are predicted by the alignments on both visual content and subtitles with queries. For the Query-Focused Instructional Step Captioning (QFISC) task, the step captions are generated by GPT4. Specifically, we provide the video captions generated by the LLaVA-Next-Video model and the video subtitles with timestamps as context, and ask GPT4 to generate step captions for the given medical query. We only submit one run for evaluation and it obtains a F-score of 11.92 and mean IoU of 9.6527.

Jiaxin Wu, Wengyu Zhang, Xiao-Yong Wei et al.

In this paper, we present our methods and results for the Video-To-Text (VTT) task at TRECVid 2024, exploring the capabilities of Vision-Language Models (VLMs) like LLaVA and LLaVA-NeXT-Video in generating natural language descriptions for video content. We investigate the impact of fine-tuning VLMs on VTT datasets to enhance description accuracy, contextual relevance, and linguistic consistency. Our analysis reveals that fine-tuning substantially improves the model's ability to produce more detailed and domain-aligned text, bridging the gap between generic VLM tasks and the specialized needs of VTT. Experimental results demonstrate that our fine-tuned model outperforms baseline VLMs across various evaluation metrics, underscoring the importance of domain-specific tuning for complex VTT tasks.

Xulu Zhang, Xiaoyong Wei, Wentao Hu et al.

Recent advancements in diffusion models have significantly impacted content creation, leading to the emergence of Personalized Content Synthesis (PCS). By utilizing a small set of user-provided examples featuring the same subject, PCS aims to tailor this subject to specific user-defined prompts. Over the past two years, more than 150 methods have been introduced in this area. However, existing surveys primarily focus on text-to-image generation, with few providing up-to-date summaries on PCS. This paper provides a comprehensive survey of PCS, introducing the general frameworks of PCS research, which can be categorized into test-time fine-tuning (TTF) and pre-trained adaptation (PTA) approaches. We analyze the strengths, limitations, and key techniques of these methodologies. Additionally, we explore specialized tasks within the field, such as object, face, and style personalization, while highlighting their unique challenges and innovations. Despite the promising progress, we also discuss ongoing challenges, including overfitting and the trade-off between subject fidelity and text alignment. Through this detailed overview and analysis, we propose future directions to further the development of PCS.

Zhangqiang Ming, Yong Yang, Xiaoyong Wei et al.

The misalignment of human images caused by bounding box detection errors or partial occlusions is one of the main challenges in person Re-Identification (Re-ID) tasks. Previous local-based methods mainly focus on learning local features in predefined semantic regions of pedestrians. These methods usually use local hard alignment methods or introduce auxiliary information such as key human pose points to match local features, which are often not applicable when large scene differences are encountered. To solve these problems, we propose a simple and efficient Local Sliding Alignment (LSA) strategy to dynamically align the local features of two images by setting a sliding window on the local stripes of the pedestrian. LSA can effectively suppress spatial misalignment and does not need to introduce extra supervision information. Then, we design a Global-Local Dynamic Feature Alignment Network (GLDFA-Net) framework, which contains both global and local branches. We introduce LSA into the local branch of GLDFA-Net to guide the computation of distance metrics, which can further improve the accuracy of the testing phase. Evaluation experiments on several mainstream evaluation datasets including Market-1501, DukeMTMC-reID, CUHK03 and MSMT17 show that our method has competitive accuracy over the several state-of-the-art person Re-ID methods. Specifically, it achieves 86.1% mAP and 94.8% Rank-1 accuracy on Market1501.

Yaxian Xia, Lun Huang, Wenmin Wang et al.

Exploring fine-grained relationship between entities(e.g. objects in image or words in sentence) has great contribution to understand multimedia content precisely. Previous attention mechanism employed in image-text matching either takes multiple self attention steps to gather correspondences or uses image objects (or words) as context to infer image-text similarity. However, they only take advantage of semantic information without considering that objects' relative position also contributes to image understanding. To this end, we introduce a novel position-aware relation module to model both the semantic and spatial relationship simultaneously for image-text matching in this paper. Given an image, our method utilizes the location of different objects to capture spatial relationship innovatively. With the combination of semantic and spatial relationship, it's easier to understand the content of different modalities (images and sentences) and capture fine-grained latent correspondences of image-text pairs. Besides, we employ a two-step aggregated relation module to capture interpretable alignment of image-text pairs. The first step, we call it intra-modal relation mechanism, in which we computes responses between different objects in an image or different words in a sentence separately; The second step, we call it inter-modal relation mechanism, in which the query plays a role of textual context to refine the relationship among object proposals in an image. In this way, our position-aware aggregated relation network (ParNet) not only knows which entities are relevant by attending on different objects (words) adaptively, but also adjust the inter-modal correspondence according to the latent alignments according to query's content. Our approach achieves the state-of-the-art results on MS-COCO dataset.